<?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="-0.81140539" y3="1.98524816" z3="5.04562052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.98106376" y3="2.70822714" z3="4.22490366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.11232315" y3="2.28714923" z3="5.5730767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65880138" y3="2.08401696" z3="5.74912352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.68790822" y3="0.56425086" z3="4.49540686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.49816761" y3="-0.13824544" z3="5.32595466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19798184" y3="0.50145856" z3="3.83273075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9146851" y3="0.09588741" z3="3.70323954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73252158" y3="-0.93270666" z3="3.33589762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99840255" y3="0.73351722" z3="2.79969262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2683806" y3="0.12987219" z3="4.43126176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05846049" y3="-0.08204552" z3="3.69063216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45796648" y3="1.13418038" z3="4.85695877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46430654" y3="-0.90242228" z3="5.5434418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.87573057" y3="-1.68775302" z3="7.8712104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.76485378" y3="-2.32218803" z3="7.70318859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.98488585" y3="-1.23074128" z3="8.87798145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.62530572" y3="-2.58590706" z3="7.89628491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70700303" y3="-3.32542833" z3="8.72207196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.74379025" y3="-1.95708336" z3="8.13107848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39120657" y3="-3.32945944" z3="6.58126439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.23607781" y3="-2.58556368" z3="5.7785742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.31900674" y3="-3.86030975" z3="6.30416587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.21618626" y3="-4.31040919" z3="6.59625459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.19459066" y3="-4.85538572" z3="5.63353001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38281778" y3="-5.07725129" z3="7.37854751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.14478558" y3="-3.65060757" z3="6.82028887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32000353" y3="-2.85476992" z3="6.07324328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.21063252" y3="-3.18389671" z3="7.81841215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96918527" y3="-4.38228862" z3="6.73822082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.22311258" y3="-1.86369113" z3="5.32879149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.86848904" y3="-0.61395771" z3="6.81313933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9911834" y3="0.04168595" z3="6.81263447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.34674294" y3="2.02271675" z3="9.34195797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.15338485" y3="2.73009294" z3="9.61000948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.38656949" y3="2.56118349" z3="9.42428207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.34231994" y3="1.21192227" z3="10.09463203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52984792" y3="1.46435829" z3="7.93093944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.53179884" y3="0.99964469" z3="7.84462834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.49495678" y3="2.29570958" z3="7.20446625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45383878" y3="0.44915719" z3="7.52502119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.68925456" y3="0.04954168" z3="6.52340899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45025509" y3="-0.41150759" z3="8.21920753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06146455" y3="1.08499466" z3="7.49227661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.8684914" y3="2.10488634" z3="6.80049703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.50364581" y3="0.97437358" z3="8.45973759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8114,1.9852,5.0456;-.9811,2.7082,4.2249;.1123,2.2871,5.5731;-1.6588,2.084,5.7491;-.6879,.5643,4.4954;-.4982,-.1382,5.326;.198,.5015,3.8327;-1.9147,.0959,3.7032;-1.7325,-.9327,3.3359;-1.9984,.7335,2.7997;-3.2684,.1299,4.4313;-4.0585,-.082,3.6906;-3.458,1.1342,4.857;-3.4643,-.9024,5.5434;-2.8757,-1.6878,7.8712;-3.7649,-2.3222,7.7032;-2.9849,-1.2307,8.878;-1.6253,-2.5859,7.8963;-1.707,-3.3254,8.7221;-.7438,-1.9571,8.1311;-1.3912,-3.3295,6.5813;-1.2361,-2.5856,5.7786;-2.319,-3.8603,6.3042;-.2162,-4.3104,6.5963;-.1946,-4.8554,5.6335;-.3828,-5.0773,7.3785;1.1448,-3.6506,6.8203;1.32,-2.8548,6.0732;1.2106,-3.1839,7.8184;1.9692,-4.3823,6.7382;-4.2231,-1.8637,5.3288;-2.8685,-.614,6.8131;-1.9912,.0417,6.8126;-6.3467,2.0227,9.342;-7.1534,2.7301,9.61;-5.3866,2.5612,9.4243;-6.3423,1.2119,10.0946;-6.5298,1.4644,7.9309;-7.5318,.9996,7.8446;-6.495,2.2957,7.2045;-5.4538,.4492,7.525;-5.6893,.0495,6.5234;-5.4503,-.4115,8.2192;-4.0615,1.085,7.4923;-3.8685,2.1049,6.8005;-3.5036,.9744,8.4597;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723880622270</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.015712754717 0.001604908358 0.033828714789 0.008512546818</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.010853218 0.000097813 0.000130879 0.000232017 0.000333030 0.000485582 0.000536172 0.001021757 0.001111001 0.001230001 0.001848453 0.002645838 0.002885739 0.003583229 0.004199271 0.005259843 0.005395116 0.006266855 0.006845556 0.007566364 0.008019462 0.010339563 0.010377823 0.013195120 0.017747185 0.018182202 0.020353705 0.023713544 0.025902554 0.030798667 0.033025572 0.033220035 0.033872490 0.034337987 0.036269191 0.042820796 0.044782295 0.046159706 0.047785414 0.049668926 0.049775309 0.051184912 0.052284456 0.052704027 0.052767452 0.053786472 0.057456896 0.058292809 0.059195878 0.061676897 0.068655359 0.072061849 0.072986158 0.075154510 0.076021704 0.076829881 0.077831495 0.081032824 0.082568168 0.087451146 0.096150174 0.098588737 0.100178998 0.102812731 0.108224796 0.110933647 0.112067788 0.113613194 0.116564036 0.130519640 0.133557374 0.136066367 0.137680960 0.139577724 0.145238834 0.152242594 0.155217169 0.165885459 0.170510751 0.173350111 0.176836411 0.179570194 0.192933450 0.202167675 0.208986697 0.213209088 0.215681216 0.237004549 0.250822704 0.255206108 0.307123087 0.318275358 0.350084915 0.378143493 0.413634481 0.448892290 0.493651955 0.504771100 0.562229300 0.596969816 0.626296267 0.631243038 0.683690305 0.736101165 0.742409245 0.747783317 0.750587432 0.759054229 0.769735743 0.777739378 0.785491448 0.786191039 0.787032103 0.799013871 0.805929242 0.814676431 0.818624972 0.826005592 0.843754321 0.850081484 0.863101643 0.871076514 0.895701344 0.897826846 0.898502733 0.903843879 0.910603738 0.912063570 0.923145826 0.977169690 1.327831205 1.466625049</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="-0.80857247" y3="1.98521649" z3="5.04267227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.98004353" y3="2.70929404" z3="4.2233258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.1155856" y3="2.28699926" z3="5.56941948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65424956" y3="2.08351709" z3="5.74778933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.68569261" y3="0.56450598" z3="4.4915508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.49589929" y3="-0.13819301" z3="5.32172918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19988281" y3="0.50280904" z3="3.82833162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91318647" y3="0.09557861" z3="3.70074327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73103168" y3="-0.93347185" z3="3.33470892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99724043" y3="0.73207277" z3="2.79623917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26624361" y3="0.13081471" z3="4.43003861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05711237" y3="-0.08080302" z3="3.69020798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45414271" y3="1.13732173" z3="4.85056986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46665232" y3="-0.90085886" z3="5.54436424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.86695893" y3="-1.69460315" z3="7.86720711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.75695502" y3="-2.32766428" z3="7.69801795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97758235" y3="-1.23525894" z3="8.87316474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.61977837" y3="-2.59890848" z3="7.89996657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70759452" y3="-3.33841277" z3="8.72550171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.73576627" y3="-1.97487456" z3="8.1384189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38551134" y3="-3.34208032" z3="6.58502742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.23345771" y3="-2.59577098" z3="5.78416895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.31251221" y3="-3.87478365" z3="6.30882198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.20849632" y3="-4.32064956" z3="6.59606079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.1869327" y3="-4.86322386" z3="5.63187382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.37141175" y3="-5.0900706" z3="7.37668691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.15036797" y3="-3.6564294" z3="6.81921516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32118781" y3="-2.85906661" z3="6.07276789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.21490496" y3="-3.19017748" z3="7.81759869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97780115" y3="-4.38451142" z3="6.73588077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.24339759" y3="-1.85102613" z3="5.33103538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.85454849" y3="-0.62743441" z3="6.80380316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.98891234" y3="0.04324915" z3="6.80918794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.36271786" y3="2.02665934" z3="9.34600006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.17032358" y3="2.73149115" z3="9.61749903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.40381152" y3="2.5676597" z3="9.42706205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.35368255" y3="1.21453551" z3="10.09708755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54522639" y3="1.46874618" z3="7.93464966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.54173762" y3="0.99195347" z3="7.85090451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5247293" y3="2.30160399" z3="7.20903955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45666273" y3="0.46631276" z3="7.52693095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.68319552" y3="0.06440768" z3="6.52427579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44234941" y3="-0.39502233" z3="8.21956798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07458473" y3="1.11882337" z3="7.50030041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.88027898" y3="2.13141668" z3="6.8075939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.49451596" y3="0.98876319" z3="8.45088047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8086,1.9852,5.0427;-.98,2.7093,4.2233;.1156,2.287,5.5694;-1.6542,2.0835,5.7478;-.6857,.5645,4.4916;-.4959,-.1382,5.3217;.1999,.5028,3.8283;-1.9132,.0956,3.7007;-1.731,-.9335,3.3347;-1.9972,.7321,2.7962;-3.2662,.1308,4.43;-4.0571,-.0808,3.6902;-3.4541,1.1373,4.8506;-3.4667,-.9009,5.5444;-2.867,-1.6946,7.8672;-3.757,-2.3277,7.698;-2.9776,-1.2353,8.8732;-1.6198,-2.5989,7.9;-1.7076,-3.3384,8.7255;-.7358,-1.9749,8.1384;-1.3855,-3.3421,6.585;-1.2335,-2.5958,5.7842;-2.3125,-3.8748,6.3088;-.2085,-4.3206,6.5961;-.1869,-4.8632,5.6319;-.3714,-5.0901,7.3767;1.1504,-3.6564,6.8192;1.3212,-2.8591,6.0728;1.2149,-3.1902,7.8176;1.9778,-4.3845,6.7359;-4.2434,-1.851,5.331;-2.8545,-.6274,6.8038;-1.9889,.0432,6.8092;-6.3627,2.0267,9.346;-7.1703,2.7315,9.6175;-5.4038,2.5677,9.4271;-6.3537,1.2145,10.0971;-6.5452,1.4687,7.9346;-7.5417,.992,7.8509;-6.5247,2.3016,7.209;-5.4567,.4663,7.5269;-5.6832,.0644,6.5243;-5.4423,-.395,8.2196;-4.0746,1.1188,7.5003;-3.8803,2.1314,6.8076;-3.4945,.9888,8.4509;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722948008118</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.012552429636 0.001259756564 0.034764056726 0.008512577235</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.009146796 0.000097892 0.000130695 0.000231075 0.000326201 0.000485410 0.000530682 0.001010618 0.001110033 0.001221080 0.001847015 0.002638736 0.002871160 0.003576192 0.004188430 0.005260413 0.005366113 0.006265734 0.006847543 0.007516876 0.007865946 0.010311278 0.010383425 0.013186181 0.017629929 0.018178564 0.020362550 0.023713464 0.025902303 0.030776900 0.033024548 0.033196665 0.033867120 0.034336218 0.036271642 0.042808712 0.044733453 0.046156504 0.047740876 0.049668150 0.049775242 0.051174367 0.052282638 0.052707425 0.052768185 0.053759070 0.057452248 0.058293280 0.059186703 0.061676796 0.068617676 0.072052514 0.072981904 0.075156468 0.076018611 0.076773930 0.077825204 0.081005721 0.082563566 0.087342260 0.096145461 0.098588036 0.100179229 0.102794465 0.108225678 0.110930900 0.112067199 0.113611835 0.116563201 0.130519127 0.133555948 0.136071785 0.137681165 0.139577626 0.145231097 0.152233087 0.155216034 0.165884035 0.170509389 0.173348413 0.176837464 0.179566338 0.192932243 0.202167833 0.208984295 0.213208138 0.215675859 0.237025554 0.250822402 0.255205733 0.307126132 0.318276813 0.350084846 0.378143148 0.413634473 0.448892156 0.493652955 0.504771198 0.562229321 0.596971192 0.626319338 0.631243208 0.683691015 0.736157521 0.742409228 0.747783271 0.750588069 0.759054231 0.769735839 0.777741801 0.785491400 0.786191730 0.787040770 0.799014094 0.805929239 0.814677514 0.818628782 0.826005775 0.843756579 0.850081607 0.863103221 0.871076863 0.895701367 0.897826808 0.898503503 0.903844242 0.910603986 0.912065301 0.923145865 0.977170820 1.328183541 1.466691073</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="-0.80484267" y3="1.98519899" z3="5.0390783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97849526" y3="2.71011984" z3="4.22096926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.12008687" y3="2.28683462" z3="5.5645209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64839152" y3="2.08320336" z3="5.74621635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.68331239" y3="0.56459139" z3="4.48747799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.49299522" y3="-0.1381169" z3="5.31735809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20145475" y3="0.5035291" z3="3.82311069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91203883" y3="0.09531516" z3="3.69869946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73034852" y3="-0.93443085" z3="3.33441237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99628077" y3="0.73024632" z3="2.79294396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2644939" y3="0.13233865" z3="4.42922824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05587991" y3="-0.07953242" z3="3.68999181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45116718" y3="1.1411776" z3="4.84400123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46812038" y3="-0.89862704" z3="5.54602965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85850344" y3="-1.70131427" z3="7.86335834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.75032192" y3="-2.33163896" z3="7.69303619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.97039581" y3="-1.24016597" z3="8.86894027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.61501562" y3="-2.61141501" z3="7.90254347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70971884" y3="-3.35042694" z3="8.72773162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72882474" y3="-1.99173973" z3="8.14458181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38000191" y3="-3.35462772" z3="6.58785998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.23052681" y3="-2.60685817" z3="5.78796586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.30655852" y3="-3.8886821" z3="6.31228549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.2008546" y3="-4.33076378" z3="6.59606971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.17910943" y3="-4.87133865" z3="5.63070008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.36009093" y3="-5.10247556" z3="7.37524292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.15630798" y3="-3.66267085" z3="6.81814434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32307691" y3="-2.86384005" z3="6.07236066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.22029455" y3="-3.19715996" z3="7.81688442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.98637403" y3="-4.38756976" z3="6.73303891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2611152" y3="-1.83848384" z3="5.33468483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.83878902" y3="-0.64149141" z3="6.79465439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.98551345" y3="0.04427621" z3="6.80689797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.37964969" y3="2.03059781" z3="9.350429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.18999561" y3="2.73143729" z3="9.62362035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.42320164" y3="2.57609848" z3="9.43173666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.36591757" y3="1.21758963" z3="10.10035058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55960611" y3="1.47257842" z3="7.9386946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.54990305" y3="0.98325977" z3="7.85675572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55236453" y3="2.30634479" z3="7.21382039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45922681" y3="0.48311697" z3="7.52959196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.67721113" y3="0.07885958" z3="6.52596682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4347799" y3="-0.37898296" z3="8.2204882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0883695" y3="1.15358743" z3="7.50933491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89219185" y3="2.15829231" z3="6.81392181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.48743971" y3="1.00421541" z3="8.44215766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8048,1.9852,5.0391;-.9785,2.7101,4.221;.1201,2.2868,5.5645;-1.6484,2.0832,5.7462;-.6833,.5646,4.4875;-.493,-.1381,5.3174;.2015,.5035,3.8231;-1.912,.0953,3.6987;-1.7303,-.9344,3.3344;-1.9963,.7302,2.7929;-3.2645,.1323,4.4292;-4.0559,-.0795,3.69;-3.4512,1.1412,4.844;-3.4681,-.8986,5.546;-2.8585,-1.7013,7.8634;-3.7503,-2.3316,7.693;-2.9704,-1.2402,8.8689;-1.615,-2.6114,7.9025;-1.7097,-3.3504,8.7277;-.7288,-1.9917,8.1446;-1.38,-3.3546,6.5879;-1.2305,-2.6069,5.788;-2.3066,-3.8887,6.3123;-.2009,-4.3308,6.5961;-.1791,-4.8713,5.6307;-.3601,-5.1025,7.3752;1.1563,-3.6627,6.8181;1.3231,-2.8638,6.0724;1.2203,-3.1972,7.8169;1.9864,-4.3876,6.733;-4.2611,-1.8385,5.3347;-2.8388,-.6415,6.7947;-1.9855,.0443,6.8069;-6.3796,2.0306,9.3504;-7.19,2.7314,9.6236;-5.4232,2.5761,9.4317;-6.3659,1.2176,10.1004;-6.5596,1.4726,7.9387;-7.5499,.9833,7.8568;-6.5524,2.3063,7.2138;-5.4592,.4831,7.5296;-5.6772,.0789,6.526;-5.4348,-.379,8.2205;-4.0884,1.1536,7.5093;-3.8922,2.1583,6.8139;-3.4874,1.0042,8.4422;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722186692785</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009929721250 0.001008744463 0.032971604844 0.008512499584</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007376217 0.000097852 0.000130183 0.000229395 0.000321030 0.000484516 0.000535321 0.000985718 0.001108221 0.001216721 0.001835947 0.002609636 0.002839005 0.003564286 0.004193288 0.005258932 0.005326479 0.006264361 0.006845618 0.007368287 0.007673821 0.010272280 0.010384576 0.013182051 0.017501927 0.018171146 0.020353980 0.023713018 0.025899286 0.030756860 0.033024162 0.033184470 0.033862052 0.034335435 0.036273137 0.042801224 0.044711490 0.046151739 0.047717546 0.049667765 0.049775807 0.051169321 0.052281374 0.052704111 0.052768197 0.053753152 0.057446879 0.058293250 0.059182782 0.061675964 0.068601196 0.072048083 0.072980880 0.075156486 0.076017103 0.076751456 0.077823067 0.080996666 0.082561197 0.087307091 0.096143854 0.098587821 0.100179032 0.102789146 0.108225666 0.110930181 0.112066862 0.113611563 0.116563006 0.130519063 0.133555663 0.136072919 0.137681055 0.139577620 0.145229662 0.152231779 0.155217977 0.165883853 0.170509156 0.173348607 0.176838090 0.179566209 0.192933286 0.202167714 0.208984940 0.213207874 0.215684622 0.237043648 0.250820940 0.255204816 0.307129148 0.318276757 0.350084822 0.378144620 0.413634508 0.448891979 0.493655830 0.504770845 0.562229888 0.596971640 0.626337568 0.631243369 0.683691474 0.736209558 0.742409121 0.747783167 0.750588506 0.759054365 0.769735959 0.777742629 0.785492129 0.786191780 0.787047514 0.799014077 0.805929249 0.814680966 0.818628571 0.826005871 0.843757042 0.850081749 0.863106009 0.871077350 0.895701198 0.897828238 0.898503324 0.903844392 0.910604771 0.912065768 0.923146035 0.977177501 1.328532588 1.466754488</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="-0.80120575" y3="1.98535535" z3="5.03531044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97692848" y3="2.71087243" z3="4.21819567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.12466556" y3="2.28687246" z3="5.55916026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64278488" y3="2.08317139" z3="5.74450753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.68101425" y3="0.56479442" z3="4.48335582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.48976297" y3="-0.13788301" z3="5.31290037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20268551" y3="0.5042263" z3="3.81750008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91106727" y3="0.09514203" z3="3.6968162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73022072" y3="-0.93558244" z3="3.33492085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99519733" y3="0.72803458" z3="2.78948546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26309188" y3="0.13462342" z3="4.42808079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05476919" y3="-0.07796072" z3="3.68935713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44880983" y3="1.14597954" z3="4.83667977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47003334" y3="-0.89510606" z3="5.54757449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.85081691" y3="-1.7079386" z3="7.85889955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.74496714" y3="-2.3346959" z3="7.68724367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.96374387" y3="-1.24526497" z3="8.86420249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.61114775" y3="-2.62364951" z3="7.90414059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71277215" y3="-3.36167798" z3="8.72926917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72318348" y3="-2.00770579" z3="8.14942457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.3747013" y3="-3.3676884" z3="6.5902571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22880107" y3="-2.61942497" z3="5.79016616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.29982401" y3="-3.90517288" z3="6.3163669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.19274654" y3="-4.34066404" z3="6.59658834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.1706577" y3="-4.87988054" z3="5.6304198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.34835445" y3="-5.1141616" z3="7.37476252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.1628714" y3="-3.66892562" z3="6.81728116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32583687" y3="-2.86871289" z3="6.07215775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.22697929" y3="-3.20435241" z3="7.81643622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.99513537" y3="-4.39108983" z3="6.72998687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27979803" y3="-1.82389617" z3="5.33921197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.82295132" y3="-0.65451025" z3="6.78570721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.98049346" y3="0.04366236" z3="6.80472887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.39730875" y3="2.03471029" z3="9.35514127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.21214749" y3="2.73013381" z3="9.62847413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.44447499" y3="2.58654627" z3="9.43797687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.37863306" y3="1.22121064" z3="10.10430932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57259202" y3="1.47611043" z3="7.94293531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.55633837" y3="0.97420509" z3="7.86190113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57751044" y3="2.31041309" z3="7.21864939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46085682" y3="0.49957788" z3="7.53301766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.67091614" y3="0.09310722" z3="6.52851926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42704581" y3="-0.36327726" z3="8.22213602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10044928" y3="1.18655904" z3="7.51839542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90285339" y3="2.18491356" z3="6.82094705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.4811712" y3="1.01945644" z3="8.43438967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8012,1.9854,5.0353;-.9769,2.7109,4.2182;.1247,2.2869,5.5592;-1.6428,2.0832,5.7445;-.681,.5648,4.4834;-.4898,-.1379,5.3129;.2027,.5042,3.8175;-1.9111,.0951,3.6968;-1.7302,-.9356,3.3349;-1.9952,.728,2.7895;-3.2631,.1346,4.4281;-4.0548,-.078,3.6894;-3.4488,1.146,4.8367;-3.47,-.8951,5.5476;-2.8508,-1.7079,7.8589;-3.745,-2.3347,7.6872;-2.9637,-1.2453,8.8642;-1.6111,-2.6236,7.9041;-1.7128,-3.3617,8.7293;-.7232,-2.0077,8.1494;-1.3747,-3.3677,6.5903;-1.2288,-2.6194,5.7902;-2.2998,-3.9052,6.3164;-.1927,-4.3407,6.5966;-.1707,-4.8799,5.6304;-.3484,-5.1142,7.3748;1.1629,-3.6689,6.8173;1.3258,-2.8687,6.0722;1.227,-3.2044,7.8164;1.9951,-4.3911,6.73;-4.2798,-1.8239,5.3392;-2.823,-.6545,6.7857;-1.9805,.0437,6.8047;-6.3973,2.0347,9.3551;-7.2121,2.7301,9.6285;-5.4445,2.5865,9.438;-6.3786,1.2212,10.1043;-6.5726,1.4761,7.9429;-7.5563,.9742,7.8619;-6.5775,2.3104,7.2186;-5.4609,.4996,7.533;-5.6709,.0931,6.5285;-5.427,-.3633,8.2221;-4.1004,1.1866,7.5184;-3.9029,2.1849,6.8209;-3.4812,1.0195,8.4344;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721616100448</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007970829832 0.000816393888 0.032351262326 0.008512448224</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.005796295 0.000098567 0.000127663 0.000224538 0.000307690 0.000482163 0.000532496 0.000958413 0.001106077 0.001212024 0.001832776 0.002574179 0.002811923 0.003547315 0.004177400 0.005253448 0.005270271 0.006261464 0.006839766 0.007128104 0.007678319 0.010255347 0.010384055 0.013173549 0.017413345 0.018169960 0.020347130 0.023712830 0.025905499 0.030741566 0.033023661 0.033177578 0.033860087 0.034334949 0.036272932 0.042798017 0.044700980 0.046152191 0.047711766 0.049667652 0.049775862 0.051167794 0.052280724 0.052701918 0.052768100 0.053750522 0.057446088 0.058293228 0.059182553 0.061675595 0.068596720 0.072047046 0.072980885 0.075156826 0.076016294 0.076743811 0.077822485 0.080994518 0.082559863 0.087298842 0.096143636 0.098588569 0.100179009 0.102787795 0.108226616 0.110930049 0.112066715 0.113611488 0.116562990 0.130518931 0.133555615 0.136073030 0.137681593 0.139577780 0.145230557 0.152230864 0.155217765 0.165883690 0.170509278 0.173348510 0.176838071 0.179566193 0.192933756 0.202167527 0.208984596 0.213207865 0.215692963 0.237068654 0.250817802 0.255203671 0.307132829 0.318278300 0.350086846 0.378150817 0.413635123 0.448892318 0.493661445 0.504771913 0.562231674 0.596972961 0.626348007 0.631243666 0.683697068 0.736244051 0.742409507 0.747783333 0.750588791 0.759054807 0.769735965 0.777742394 0.785492068 0.786191743 0.787054114 0.799014040 0.805929250 0.814680847 0.818628165 0.826005835 0.843756877 0.850081755 0.863105793 0.871077153 0.895701743 0.897829281 0.898503545 0.903844377 0.910604668 0.912065851 0.923145854 0.977177421 1.328923484 1.466896615</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="-0.79773392" y3="1.98578787" z3="5.03150562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97565503" y3="2.7118595" z3="4.21537343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.12913952" y3="2.28725794" z3="5.5536092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63740211" y3="2.08320363" z3="5.74278457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67882728" y3="0.56534268" z3="4.47906301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.48622678" y3="-0.1373246" z3="5.3081569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20354916" y3="0.50531435" z3="3.81138505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91044165" y3="0.09533469" z3="3.69514004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73075822" y3="-0.93652023" z3="3.33594989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99456376" y3="0.72595869" z3="2.78610966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26182219" y3="0.13742688" z3="4.42750496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05399474" y3="-0.07600342" z3="3.68954407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44667542" y3="1.15110556" z3="4.83057273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47083187" y3="-0.89147342" z3="5.54920422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84318158" y3="-1.71460584" z3="7.85415767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.73999648" y3="-2.33722057" z3="7.68096639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95695711" y3="-1.25033397" z3="8.85909642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60753892" y3="-2.63592436" z3="7.90509809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71581697" y3="-3.37288873" z3="8.73022182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7180255" y3="-2.02335135" z3="8.15337418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36957276" y3="-3.38099765" z3="6.59210687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22639532" y3="-2.63280553" z3="5.7915036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.2937839" y3="-3.9208864" z3="6.31937031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1849648" y3="-4.35092355" z3="6.59748975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.16235281" y3="-4.88947242" z3="5.630933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3371407" y3="-5.12549784" z3="7.37528061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.16934429" y3="-3.67575626" z3="6.81652001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32873445" y3="-2.87419156" z3="6.07208054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.23427521" y3="-3.21223186" z3="7.81610919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00346115" y3="-4.39553304" z3="6.72668611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29547549" y3="-1.81001521" z3="5.34408403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.80656282" y3="-0.66721479" z3="6.77688092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.97416088" y3="0.04241685" z3="6.80293315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.41581186" y3="2.03897916" z3="9.35998546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.2364128" y3="2.7278077" z3="9.63252162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.4675323" y3="2.59856514" z3="9.44508379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.39167384" y3="1.22530305" z3="10.10872071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5849968" y3="1.47943406" z3="7.94728053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.56206331" y3="0.96520236" z3="7.86644371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.60107698" y3="2.31392969" z3="7.22337966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46204275" y3="0.51582769" z3="7.53721921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.66449831" y3="0.10662979" z3="6.53211515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41862751" y3="-0.34737883" z3="8.22503003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.11188557" y3="1.2189103" z3="7.52672305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91395524" y3="2.2109658" z3="6.82616874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.47503635" y3="1.03644428" z3="8.42642057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7977,1.9858,5.0315;-.9757,2.7119,4.2154;.1291,2.2873,5.5536;-1.6374,2.0832,5.7428;-.6788,.5653,4.4791;-.4862,-.1373,5.3082;.2035,.5053,3.8114;-1.9104,.0953,3.6951;-1.7308,-.9365,3.3359;-1.9946,.726,2.7861;-3.2618,.1374,4.4275;-4.054,-.076,3.6895;-3.4467,1.1511,4.8306;-3.4708,-.8915,5.5492;-2.8432,-1.7146,7.8542;-3.74,-2.3372,7.681;-2.957,-1.2503,8.8591;-1.6075,-2.6359,7.9051;-1.7158,-3.3729,8.7302;-.718,-2.0234,8.1534;-1.3696,-3.381,6.5921;-1.2264,-2.6328,5.7915;-2.2938,-3.9209,6.3194;-.185,-4.3509,6.5975;-.1624,-4.8895,5.6309;-.3371,-5.1255,7.3753;1.1693,-3.6758,6.8165;1.3287,-2.8742,6.0721;1.2343,-3.2122,7.8161;2.0035,-4.3955,6.7267;-4.2955,-1.81,5.3441;-2.8066,-.6672,6.7769;-1.9742,.0424,6.8029;-6.4158,2.039,9.36;-7.2364,2.7278,9.6325;-5.4675,2.5986,9.4451;-6.3917,1.2253,10.1087;-6.585,1.4794,7.9473;-7.5621,.9652,7.8664;-6.6011,2.3139,7.2234;-5.462,.5158,7.5372;-5.6645,.1066,6.5321;-5.4186,-.3474,8.225;-4.1119,1.2189,7.5267;-3.914,2.211,6.8262;-3.475,1.0364,8.4264;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721170217000</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006505577181 0.000700540597 0.026865759821 0.008512425283</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003461130 0.000097986 0.000110009 0.000194735 0.000273828 0.000470320 0.000525894 0.000840065 0.001102937 0.001197979 0.001796298 0.002461335 0.002778252 0.003519683 0.004167728 0.005139464 0.005262756 0.006267355 0.006702097 0.006876642 0.007656784 0.010227195 0.010384461 0.013167047 0.017335992 0.018167955 0.020341762 0.023713386 0.025904036 0.030739555 0.033023383 0.033173950 0.033859765 0.034334666 0.036272875 0.042796752 0.044697053 0.046152731 0.047711939 0.049668006 0.049775942 0.051167838 0.052282054 0.052701075 0.052768065 0.053749849 0.057450087 0.058293412 0.059182545 0.061675512 0.068602903 0.072050435 0.072980998 0.075156852 0.076017132 0.076758890 0.077822865 0.080999508 0.082560674 0.087319427 0.096144033 0.098589434 0.100179148 0.102798281 0.108226368 0.110931309 0.112066714 0.113611572 0.116563759 0.130519720 0.133558235 0.136073730 0.137681844 0.139579484 0.145235784 0.152241619 0.155222806 0.165885211 0.170510202 0.173352056 0.176838405 0.179571192 0.192938646 0.202170376 0.209002510 0.213208138 0.215727600 0.237104256 0.250815066 0.255202284 0.307132689 0.318278672 0.350086536 0.378166370 0.413635131 0.448892384 0.493672161 0.504771621 0.562233210 0.596973534 0.626356330 0.631243929 0.683699527 0.736299769 0.742409395 0.747783153 0.750588942 0.759054804 0.769736281 0.777742164 0.785492431 0.786191836 0.787062452 0.799013896 0.805929567 0.814682526 0.818627787 0.826005676 0.843756860 0.850081785 0.863105644 0.871077142 0.895701832 0.897832720 0.898505647 0.903844195 0.910605216 0.912065580 0.923146600 0.977172284 1.329227529 1.467005653</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="-0.7935176" y3="1.98636741" z3="5.0271335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.9738938" y3="2.71294781" z3="4.212015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.1344784" y3="2.28778758" z3="5.54725332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63119353" y3="2.08315331" z3="5.74058508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67616969" y3="0.56604438" z3="4.47425235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.48170017" y3="-0.13658009" z3="5.30283821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20447179" y3="0.50630556" z3="3.8042365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.90980669" y3="0.09585574" z3="3.69359021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73188228" y3="-0.93731174" z3="3.33731516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99394461" y3="0.72387794" z3="2.7826809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26055818" y3="0.14182006" z3="4.4269786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05342823" y3="-0.07153639" z3="3.68977071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44370804" y3="1.15736489" z3="4.82618267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47327801" y3="-0.88518193" z3="5.55091687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83673323" y3="-1.72034491" z3="7.84890836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.73580463" y3="-2.33910451" z3="7.67350131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.9509656" y3="-1.25637848" z3="8.85412497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60487163" y3="-2.64747659" z3="7.90464631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71981081" y3="-3.38301578" z3="8.73016607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71344913" y3="-2.03879905" z3="8.15582621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36468417" y3="-3.39536467" z3="6.59361905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22513025" y3="-2.64853855" z3="5.79110451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28680576" y3="-3.94030895" z3="6.3233427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17648426" y3="-4.36145385" z3="6.59914588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.15304566" y3="-4.90024214" z3="5.63269006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32496874" y3="-5.13661224" z3="7.3771199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.17640201" y3="-3.68251756" z3="6.81601779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3319478" y3="-2.87966194" z3="6.07216361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.24256064" y3="-3.22009803" z3="7.81602894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01236371" y3="-4.39988445" z3="6.72332406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31328011" y3="-1.79244312" z3="5.35034644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.79407957" y3="-0.67450732" z3="6.77066491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96610564" y3="0.03909277" z3="6.80023797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.43517737" y3="2.04343141" z3="9.36490602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.26296352" y3="2.7244155" z3="9.63558293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.49251804" y3="2.61225727" z3="9.45276625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.40524655" y3="1.23004922" z3="10.11369156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.596084" y3="1.48214601" z3="7.95178931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.5664408" y3="0.95558339" z3="7.87064937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.62316132" y3="2.31649231" z3="7.22795936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46223322" y3="0.53083082" z3="7.54255258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.65855952" y3="0.11866608" z3="6.53732936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41036385" y3="-0.33193632" z3="8.2299317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.11956974" y3="1.24577606" z3="7.5326523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92480482" y3="2.23480556" z3="6.82985431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.4697704" y3="1.05468376" z3="8.41949504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7935,1.9864,5.0271;-.9739,2.7129,4.212;.1345,2.2878,5.5473;-1.6312,2.0832,5.7406;-.6762,.566,4.4743;-.4817,-.1366,5.3028;.2045,.5063,3.8042;-1.9098,.0959,3.6936;-1.7319,-.9373,3.3373;-1.9939,.7239,2.7827;-3.2606,.1418,4.427;-4.0534,-.0715,3.6898;-3.4437,1.1574,4.8262;-3.4733,-.8852,5.5509;-2.8367,-1.7203,7.8489;-3.7358,-2.3391,7.6735;-2.951,-1.2564,8.8541;-1.6049,-2.6475,7.9046;-1.7198,-3.383,8.7302;-.7134,-2.0388,8.1558;-1.3647,-3.3954,6.5936;-1.2251,-2.6485,5.7911;-2.2868,-3.9403,6.3233;-.1765,-4.3615,6.5991;-.153,-4.9002,5.6327;-.325,-5.1366,7.3771;1.1764,-3.6825,6.816;1.3319,-2.8797,6.0722;1.2426,-3.2201,7.816;2.0124,-4.3999,6.7233;-4.3133,-1.7924,5.3503;-2.7941,-.6745,6.7707;-1.9661,.0391,6.8002;-6.4352,2.0434,9.3649;-7.263,2.7244,9.6356;-5.4925,2.6123,9.4528;-6.4052,1.23,10.1137;-6.5961,1.4821,7.9518;-7.5664,.9556,7.8706;-6.6232,2.3165,7.228;-5.4622,.5308,7.5426;-5.6586,.1187,6.5373;-5.4104,-.3319,8.2299;-4.1196,1.2458,7.5327;-3.9248,2.2348,6.8299;-3.4698,1.0547,8.4195;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720868445525</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005896349503 0.000611231776 0.032858276968 0.008512627636</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003027440 0.000098967 0.000110462 0.000225465 0.000293930 0.000471121 0.000542044 0.000865617 0.001102572 0.001211058 0.001797066 0.002485379 0.002789214 0.003530322 0.004197171 0.005204563 0.005264908 0.006273053 0.006726508 0.006906569 0.007670562 0.010225975 0.010383766 0.013168902 0.017367753 0.018167960 0.020341552 0.023713553 0.025909489 0.030747783 0.033023336 0.033173471 0.033859573 0.034334580 0.036274726 0.042796599 0.044697697 0.046152433 0.047709698 0.049667826 0.049775826 0.051167666 0.052281709 0.052702124 0.052767930 0.053751051 0.057448819 0.058293401 0.059181691 0.061676122 0.068602949 0.072050564 0.072982084 0.075156562 0.076016936 0.076756952 0.077823108 0.081001796 0.082559743 0.087321693 0.096144118 0.098589249 0.100179114 0.102797582 0.108226516 0.110931186 0.112066542 0.113611924 0.116564189 0.130519647 0.133558257 0.136073405 0.137681839 0.139578916 0.145236481 0.152241682 0.155225606 0.165885314 0.170512003 0.173352731 0.176839398 0.179572950 0.192938394 0.202170266 0.209012373 0.213207910 0.215735051 0.237104789 0.250815108 0.255201576 0.307131611 0.318278500 0.350087138 0.378175099 0.413635147 0.448893334 0.493680501 0.504773283 0.562235379 0.596974074 0.626368793 0.631244779 0.683713767 0.736344241 0.742409711 0.747784236 0.750590113 0.759055150 0.769736280 0.777754772 0.785493188 0.786192132 0.787063392 0.799019236 0.805929750 0.814705257 0.818627839 0.826009218 0.843764475 0.850082607 0.863141468 0.871077206 0.895729179 0.897834619 0.898505630 0.903862502 0.910609877 0.912065383 0.923146969 0.977496716 1.329284991 1.467214432</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="-0.7904444" y3="1.98711157" z3="5.024012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97302226" y3="2.714485" z3="4.21011969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.13827236" y3="2.28856308" z3="5.54279545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.62634393" y3="2.08299223" z3="5.73935749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67410012" y3="0.56711199" z3="4.47021953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.47804918" y3="-0.13565949" z3="5.29812327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20511163" y3="0.50827267" z3="3.79826029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.90948039" y3="0.09681279" z3="3.69234888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73311423" y3="-0.93753549" z3="3.33886314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99356976" y3="0.72258639" z3="2.77978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25923837" y3="0.14571558" z3="4.42719067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.0532654" y3="-0.0664202" z3="3.69090871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44043477" y3="1.16299974" z3="4.82243691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47521705" y3="-0.88148554" z3="5.55214084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83001006" y3="-1.72906901" z3="7.84308943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.73149381" y3="-2.34379551" z3="7.66546135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94632964" y3="-1.26286329" z3="8.84762033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60153779" y3="-2.66027016" z3="7.90540881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.7209507" y3="-3.39404676" z3="8.73163962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7096709" y3="-2.0529641" z3="8.15794554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36004288" y3="-3.40947075" z3="6.59556903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22532629" y3="-2.66290888" z3="5.79190161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28011615" y3="-3.95921747" z3="6.32779927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16838909" y3="-4.37116621" z3="6.60066561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14404305" y3="-4.91025258" z3="5.63438611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3134391" y3="-5.1464616" z3="7.37913815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18265634" y3="-3.68792967" z3="6.81576169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33442726" y3="-2.88390998" z3="6.07239883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.24937434" y3="-3.22622451" z3="7.81607165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02057364" y3="-4.40274072" z3="6.72087362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33402176" y3="-1.77496686" z3="5.35462149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.77705427" y3="-0.69048784" z3="6.75993298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95789462" y3="0.03471225" z3="6.79718587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.45178685" y3="2.04800745" z3="9.36835573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.28464557" y3="2.72278802" z3="9.63794631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.51363991" y3="2.62404355" z3="9.45751448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.41621769" y3="1.23521622" z3="10.1174351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60749413" y3="1.48501277" z3="7.95526926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.57178474" y3="0.94856398" z3="7.87403779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.64289191" y3="2.31838838" z3="7.23098094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46358043" y3="0.54532451" z3="7.54770463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.6516536" y3="0.1274153" z3="6.5428828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40095135" y3="-0.31604984" z3="8.23580722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.13258794" y3="1.27863434" z3="7.54060504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93878748" y3="2.26073345" z3="6.83524592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.46176279" y3="1.07086143" z3="8.41007519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7904,1.9871,5.024;-.973,2.7145,4.2101;.1383,2.2886,5.5428;-1.6263,2.083,5.7394;-.6741,.5671,4.4702;-.478,-.1357,5.2981;.2051,.5083,3.7983;-1.9095,.0968,3.6923;-1.7331,-.9375,3.3389;-1.9936,.7226,2.7798;-3.2592,.1457,4.4272;-4.0533,-.0664,3.6909;-3.4404,1.163,4.8224;-3.4752,-.8815,5.5521;-2.83,-1.7291,7.8431;-3.7315,-2.3438,7.6655;-2.9463,-1.2629,8.8476;-1.6015,-2.6603,7.9054;-1.721,-3.394,8.7316;-.7097,-2.053,8.1579;-1.36,-3.4095,6.5956;-1.2253,-2.6629,5.7919;-2.2801,-3.9592,6.3278;-.1684,-4.3712,6.6007;-.144,-4.9103,5.6344;-.3134,-5.1465,7.3791;1.1827,-3.6879,6.8158;1.3344,-2.8839,6.0724;1.2494,-3.2262,7.8161;2.0206,-4.4027,6.7209;-4.334,-1.775,5.3546;-2.7771,-.6905,6.7599;-1.9579,.0347,6.7972;-6.4518,2.048,9.3684;-7.2846,2.7228,9.6379;-5.5136,2.624,9.4575;-6.4162,1.2352,10.1174;-6.6075,1.485,7.9553;-7.5718,.9486,7.874;-6.6429,2.3184,7.231;-5.4636,.5453,7.5477;-5.6517,.1274,6.5429;-5.401,-.316,8.2358;-4.1326,1.2786,7.5406;-3.9388,2.2607,6.8352;-3.4618,1.0709,8.4101;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720483811010</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005148290637 0.000862352322 0.040818773697 0.008512443367</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.002216731 0.000098895 0.000147781 0.000242374 0.000372433 0.000502315 0.000545200 0.000923810 0.001101069 0.001212829 0.001748275 0.002449752 0.002793332 0.003514235 0.004225519 0.005160556 0.005277589 0.006271851 0.006676883 0.006898746 0.007683073 0.010219488 0.010384243 0.013175047 0.017464357 0.018169854 0.020346545 0.023713176 0.025912600 0.030945365 0.033023277 0.033172891 0.033859863 0.034334433 0.036294423 0.042797566 0.044704583 0.046152737 0.047713113 0.049667775 0.049775865 0.051168853 0.052282446 0.052707685 0.052767774 0.053764621 0.057450750 0.058293279 0.059184514 0.061679041 0.068631576 0.072056511 0.072988573 0.075160757 0.076022151 0.076805441 0.077827466 0.081016805 0.082563847 0.087439285 0.096151360 0.098592176 0.100179359 0.102822577 0.108227298 0.110933687 0.112068891 0.113612914 0.116564817 0.130520076 0.133562546 0.136075918 0.137685824 0.139578903 0.145270745 0.152258305 0.155250902 0.165886669 0.170516139 0.173357321 0.176852176 0.179586839 0.192952760 0.202170193 0.209058192 0.213207738 0.215861824 0.237174923 0.250812654 0.255203037 0.307151771 0.318283721 0.350088380 0.378176065 0.413635705 0.448893271 0.493680786 0.504773300 0.562236031 0.596974076 0.626416697 0.631244849 0.683715998 0.736557830 0.742409591 0.747784192 0.750590606 0.759055706 0.769736312 0.777765865 0.785493049 0.786192005 0.787064625 0.799019893 0.805929858 0.814716507 0.818632353 0.826009495 0.843767506 0.850083260 0.863154062 0.871077745 0.895735142 0.897835603 0.898505424 0.903864832 0.910610675 0.912065080 0.923146650 0.977517005 1.330432163 1.467329138</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="-0.78829397" y3="1.98790952" z3="5.02171685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97133215" y3="2.7136466" z3="4.20642563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.14217171" y3="2.28916966" z3="5.53759518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.62390087" y3="2.08529416" z3="5.73797753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67380523" y3="0.56717797" z3="4.46937736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.47529773" y3="-0.13512858" z3="5.29745608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20370742" y3="0.5061144" z3="3.79523146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91091478" y3="0.09753436" z3="3.69382176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73729338" y3="-0.93791239" z3="3.34166502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99442694" y3="0.72134344" z3="2.7800395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26120144" y3="0.15263874" z3="4.4279989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05505544" y3="-0.05906264" z3="3.69135111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44014808" y3="1.16877527" z3="4.82872703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4783414" y3="-0.86930726" z3="5.55404675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83812201" y3="-1.71780988" z3="7.84503507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.73776463" y3="-2.33430228" z3="7.66558528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95007259" y3="-1.26396498" z3="8.85457651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.6077136" y3="-2.64949732" z3="7.89696973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.72804135" y3="-3.38260365" z3="8.72401756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71334269" y3="-2.04568126" z3="8.14960749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36343735" y3="-3.40694709" z3="6.59146076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22843517" y3="-2.6674301" z3="5.78123321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28127571" y3="-3.96256706" z3="6.32738367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16995224" y3="-4.36879043" z3="6.60315069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14492153" y3="-4.91248489" z3="5.6394058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31559872" y3="-5.14156744" z3="7.38411993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18315101" y3="-3.68854134" z3="6.81611039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33652268" y3="-2.88515136" z3="6.07248734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25384529" y3="-3.22792745" z3="7.81664045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01887266" y3="-4.40585057" z3="6.71908224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31990407" y3="-1.77236235" z3="5.35897682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.80217892" y3="-0.65615979" z3="6.77923559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95781953" y3="0.03639893" z3="6.79950268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.45425863" y3="2.0478875" z3="9.36857962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.29756089" y3="2.71479838" z3="9.6300651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.52245575" y3="2.63402748" z3="9.46447799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.41871937" y3="1.23697767" z3="10.11993784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5949727" y3="1.48085424" z3="7.9551878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.56029594" y3="0.94468095" z3="7.86982294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.62788708" y3="2.31379505" z3="7.2299155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45548149" y3="0.53366344" z3="7.55114025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.65666834" y3="0.11773654" z3="6.54862472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40430919" y3="-0.32569978" z3="8.24252182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10585825" y3="1.23781556" z3="7.52718558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91932888" y3="2.23189484" z3="6.82104962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.46585156" y3="1.06707143" z3="8.42136811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7883,1.9879,5.0217;-.9713,2.7136,4.2064;.1422,2.2892,5.5376;-1.6239,2.0853,5.738;-.6738,.5672,4.4694;-.4753,-.1351,5.2975;.2037,.5061,3.7952;-1.9109,.0975,3.6938;-1.7373,-.9379,3.3417;-1.9944,.7213,2.78;-3.2612,.1526,4.428;-4.0551,-.0591,3.6914;-3.4401,1.1688,4.8287;-3.4783,-.8693,5.554;-2.8381,-1.7178,7.845;-3.7378,-2.3343,7.6656;-2.9501,-1.264,8.8546;-1.6077,-2.6495,7.897;-1.728,-3.3826,8.724;-.7133,-2.0457,8.1496;-1.3634,-3.4069,6.5915;-1.2284,-2.6674,5.7812;-2.2813,-3.9626,6.3274;-.17,-4.3688,6.6032;-.1449,-4.9125,5.6394;-.3156,-5.1416,7.3841;1.1832,-3.6885,6.8161;1.3365,-2.8852,6.0725;1.2538,-3.2279,7.8166;2.0189,-4.4059,6.7191;-4.3199,-1.7724,5.359;-2.8022,-.6562,6.7792;-1.9578,.0364,6.7995;-6.4543,2.0479,9.3686;-7.2976,2.7148,9.6301;-5.5225,2.634,9.4645;-6.4187,1.237,10.1199;-6.595,1.4809,7.9552;-7.5603,.9447,7.8698;-6.6279,2.3138,7.2299;-5.4555,.5337,7.5511;-5.6567,.1177,6.5486;-5.4043,-.3257,8.2425;-4.1059,1.2378,7.5272;-3.9193,2.2319,6.821;-3.4659,1.0671,8.4214;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720982219886</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010501900621 0.001286039078 0.026326400176 0.008512454513</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003441326 -0.000832657 0.000099816 0.000179981 0.000242241 0.000404356 0.000526784 0.000589468 0.001100319 0.001200581 0.001703853 0.002373747 0.002809687 0.003524778 0.004338251 0.005252311 0.005548776 0.006249390 0.006863996 0.007674594 0.009443098 0.010373707 0.010491219 0.013238443 0.018162701 0.019214456 0.020569412 0.023713181 0.025983024 0.032292555 0.033028760 0.033316021 0.033893261 0.034346798 0.036411616 0.042838351 0.044917573 0.046196749 0.047895506 0.049676833 0.049776601 0.051228741 0.052309678 0.052766108 0.052818472 0.053938620 0.057521531 0.058293439 0.059248090 0.061708322 0.068978442 0.072128708 0.073073263 0.075169742 0.076045992 0.077331527 0.077951092 0.081256203 0.082617379 0.088898960 0.096222359 0.098626395 0.100183126 0.103164112 0.108232671 0.110958984 0.112093761 0.113625674 0.116574368 0.130527618 0.133615923 0.136098390 0.137708202 0.139578861 0.145576942 0.152400406 0.155526196 0.165908354 0.170545743 0.173400618 0.176895050 0.179732365 0.193082497 0.202170588 0.209466925 0.213209228 0.217077993 0.237573774 0.250867251 0.255266763 0.307271559 0.318313516 0.350091352 0.378176007 0.413635532 0.448894405 0.493691266 0.504774556 0.562238994 0.596979634 0.626806476 0.631250806 0.683718150 0.738014986 0.742410067 0.747784712 0.750598941 0.759057163 0.769736739 0.777855380 0.785493591 0.786192120 0.787065430 0.799033498 0.805931913 0.814796623 0.818641504 0.826028049 0.843817050 0.850090966 0.863340444 0.871094440 0.895841651 0.897852875 0.898512340 0.903923761 0.910633517 0.912071589 0.923148266 0.978245499 1.337955597 1.467482702</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="-0.79520903" y3="1.98574727" z3="5.02788259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97464443" y3="2.71152486" z3="4.21186222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.13261245" y3="2.28738789" z3="5.54817159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63437703" y3="2.08257752" z3="5.73994599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67675174" y3="0.56542332" z3="4.47533928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.4789603" y3="-0.1369927" z3="5.30359157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20271033" y3="0.50597915" z3="3.80365277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91057285" y3="0.09417167" z3="3.695641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73336769" y3="-0.93996542" z3="3.34153728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.9936704" y3="0.7197385" z3="2.7831316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26274458" y3="0.14407917" z3="4.42637294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05350911" y3="-0.07313896" z3="3.68780172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44730492" y3="1.1595725" z3="4.82569108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47561044" y3="-0.87633684" z3="5.55391761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84461843" y3="-1.71087658" z3="7.85046914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.74340392" y3="-2.32928245" z3="7.67356923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95403442" y3="-1.25915723" z3="8.86142004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.61204903" y3="-2.64038839" z3="7.89643125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73223921" y3="-3.37636699" z3="8.72075791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71839841" y3="-2.03648231" z3="8.15158767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36538312" y3="-3.3943618" z3="6.5889521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2263399" y3="-2.65391702" z3="5.78023631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28305255" y3="-3.94783597" z3="6.32073879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1734689" y3="-4.35878436" z3="6.60067076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14788304" y3="-4.89980741" z3="5.63539173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32220176" y3="-5.13381921" z3="7.37887377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18138805" y3="-3.68324977" z3="6.81765207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33901842" y3="-2.87904714" z3="6.07580292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25192316" y3="-3.22496076" z3="7.81929311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01497694" y3="-4.40314628" z3="6.72056302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30200266" y3="-1.79231992" z3="5.35552743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.81509512" y3="-0.64765351" z3="6.78620946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96742009" y3="0.04367613" z3="6.80359964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.43417365" y3="2.04447339" z3="9.36959559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.27123448" y3="2.71659665" z3="9.63619654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.49813503" y3="2.62311955" z3="9.46325312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.40213021" y3="1.23131166" z3="10.11869263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.58629487" y3="1.48379707" z3="7.95523588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.55649593" y3="0.95631233" z3="7.8741213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.61658084" y3="2.31998653" z3="7.23310571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45887856" y3="0.527139" z3="7.53867489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.67013231" y3="0.12549824" z3="6.53268962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41707861" y3="-0.33966428" z3="8.22188296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10165858" y3="1.21776981" z3="7.51680409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90441998" y3="2.20779221" z3="6.80876085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.47507202" y3="1.05433712" z3="8.42658947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7952,1.9857,5.0279;-.9746,2.7115,4.2119;.1326,2.2874,5.5482;-1.6344,2.0826,5.7399;-.6768,.5654,4.4753;-.479,-.137,5.3036;.2027,.506,3.8037;-1.9106,.0942,3.6956;-1.7334,-.94,3.3415;-1.9937,.7197,2.7831;-3.2627,.1441,4.4264;-4.0535,-.0731,3.6878;-3.4473,1.1596,4.8257;-3.4756,-.8763,5.5539;-2.8446,-1.7109,7.8505;-3.7434,-2.3293,7.6736;-2.954,-1.2592,8.8614;-1.612,-2.6404,7.8964;-1.7322,-3.3764,8.7208;-.7184,-2.0365,8.1516;-1.3654,-3.3944,6.589;-1.2263,-2.6539,5.7802;-2.2831,-3.9478,6.3207;-.1735,-4.3588,6.6007;-.1479,-4.8998,5.6354;-.3222,-5.1338,7.3789;1.1814,-3.6832,6.8177;1.339,-2.879,6.0758;1.2519,-3.225,7.8193;2.015,-4.4031,6.7206;-4.302,-1.7923,5.3555;-2.8151,-.6477,6.7862;-1.9674,.0437,6.8036;-6.4342,2.0445,9.3696;-7.2712,2.7166,9.6362;-5.4981,2.6231,9.4633;-6.4021,1.2313,10.1187;-6.5863,1.4838,7.9552;-7.5565,.9563,7.8741;-6.6166,2.32,7.2331;-5.4589,.5271,7.5387;-5.6701,.1255,6.5327;-5.4171,-.3397,8.2219;-4.1017,1.2178,7.5168;-3.9044,2.2078,6.8088;-3.4751,1.0543,8.4266;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721281904723</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004532229390 0.000523965917 0.024367588058 0.008512397408</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.002289721 -0.002100161 0.000099281 0.000210552 0.000241876 0.000413275 0.000532116 0.000617530 0.001097631 0.001202504 0.001745847 0.002442714 0.002827138 0.003546087 0.004341603 0.005259742 0.005620822 0.006217202 0.006864182 0.007623925 0.009004487 0.010229106 0.010498239 0.013178906 0.018166805 0.018614515 0.020403006 0.023721464 0.025956982 0.031674677 0.033027530 0.033293708 0.033878145 0.034362011 0.036339388 0.042836519 0.044905853 0.046177900 0.047912629 0.049677591 0.049777661 0.051232964 0.052306507 0.052766641 0.052817861 0.053913857 0.057504074 0.058292616 0.059249788 0.061705415 0.068932833 0.072120784 0.073061008 0.075169800 0.076044394 0.077253926 0.077912593 0.081216310 0.082614142 0.088633036 0.096211516 0.098618139 0.100181865 0.103092862 0.108232850 0.110952071 0.112088686 0.113623297 0.116572674 0.130526493 0.133608975 0.136093146 0.137704757 0.139579199 0.145519704 0.152381787 0.155473766 0.165900222 0.170540575 0.173390292 0.176890193 0.179705858 0.193065755 0.202149280 0.209405645 0.213209053 0.216874592 0.237522157 0.250860859 0.255238368 0.307254606 0.318307822 0.350090656 0.378087817 0.413634419 0.448892212 0.493673204 0.504773493 0.562237167 0.596975105 0.626706250 0.631249014 0.683718344 0.737771756 0.742404256 0.747782763 0.750592370 0.759056488 0.769736601 0.777843017 0.785486534 0.786190755 0.787009312 0.799030768 0.805931085 0.814756760 0.818618201 0.826025684 0.843805598 0.850090107 0.863317345 0.871089741 0.895829147 0.897849034 0.898511926 0.903915114 0.910626054 0.912016849 0.923148235 0.978017060 1.336554494 1.467472734</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="-0.80294701" y3="1.98362955" z3="5.03440441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97883747" y3="2.70943397" z3="4.21759058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.12229867" y3="2.28583394" z3="5.55906348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64609251" y3="2.07960214" z3="5.74232966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67971465" y3="0.56385809" z3="4.48133422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.48216885" y3="-0.1387241" z3="5.30961634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20173072" y3="0.50641777" z3="3.81203668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91005963" y3="0.09014537" z3="3.69762471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.72895892" y3="-0.94285614" z3="3.34206774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99271298" y3="0.71682653" z3="2.78594829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26482905" y3="0.13570523" z3="4.42423429">
                           <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="-3.45488626" y3="1.15044576" z3="4.82307312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47528295" y3="-0.88212376" z3="5.55302099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.8504969" y3="-1.70555703" z3="7.85511748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.74779128" y3="-2.32642506" z3="7.679969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95758419" y3="-1.25646492" z3="8.86709934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.61585319" y3="-2.63360814" z3="7.89594172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.72276465" y3="-2.03073321" z3="8.15491662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36602099" y3="-3.38409162" z3="6.58669211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22338274" y3="-2.64219436" z3="5.77992447">
                           <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="-0.17502592" y3="-4.35023676" z3="6.5981627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14835344" y3="-4.88813921" z3="5.6311278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3264549" y3="-5.12788471" z3="7.37326244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18091303" y3="-3.67825578" z3="6.81985052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34204439" y3="-2.8723927" z3="6.08053711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2507393" y3="-3.22310432" z3="7.82296172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01303578" y3="-4.39983658" z3="6.72219553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2852401" y3="-1.81045543" z3="5.35272721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.83018081" y3="-0.63577471" z3="6.79520803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.97483601" y3="0.04627723" z3="6.80551775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.41489642" y3="2.04156776" z3="9.37243405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.2468669" y3="2.71691525" z3="9.64682668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.47543458" y3="2.61449742" z3="9.46316443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.38348114" y3="1.22492079" z3="10.11781787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57905939" y3="1.48876475" z3="7.9562651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.55375622" y3="0.96855835" z3="7.87960227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.60939515" y3="2.32882658" z3="7.23892541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46260326" y3="0.52442516" z3="7.52509377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.68546915" y3="0.13901908" z3="6.51502517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42974552" y3="-0.35065669" z3="8.19867823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09346488" y3="1.19556082" z3="7.50274273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.88851869" y3="2.18577338" z3="6.79108579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.48995993" y3="1.04924142" z3="8.4317447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8029,1.9836,5.0344;-.9788,2.7094,4.2176;.1223,2.2858,5.5591;-1.6461,2.0796,5.7423;-.6797,.5639,4.4813;-.4822,-.1387,5.3096;.2017,.5064,3.812;-1.9101,.0901,3.6976;-1.729,-.9429,3.3421;-1.9927,.7168,2.7859;-3.2648,.1357,4.4242;-4.0521,-.0873,3.6835;-3.4549,1.1504,4.8231;-3.4753,-.8821,5.553;-2.8505,-1.7056,7.8551;-3.7478,-2.3264,7.68;-2.9576,-1.2565,8.8671;-1.6159,-2.6336,7.8959;-1.7365,-3.3728,8.7172;-.7228,-2.0307,8.1549;-1.366,-3.3841,6.5867;-1.2234,-2.6422,5.7799;-2.283,-3.9362,6.3142;-.175,-4.3502,6.5982;-.1484,-4.8881,5.6311;-.3265,-5.1279,7.3733;1.1809,-3.6783,6.8199;1.342,-2.8724,6.0805;1.2507,-3.2231,7.823;2.013,-4.3998,6.7222;-4.2852,-1.8105,5.3527;-2.8302,-.6358,6.7952;-1.9748,.0463,6.8055;-6.4149,2.0416,9.3724;-7.2469,2.7169,9.6468;-5.4754,2.6145,9.4632;-6.3835,1.2249,10.1178;-6.5791,1.4888,7.9563;-7.5538,.9686,7.8796;-6.6094,2.3288,7.2389;-5.4626,.5244,7.5251;-5.6855,.139,6.515;-5.4297,-.3507,8.1987;-4.0935,1.1956,7.5027;-3.8885,2.1858,6.7911;-3.49,1.0492,8.4317;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721556912974</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006448654200 0.000637472026 0.032962875470 0.008512570510</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.004323399 0.000098023 0.000195861 0.000222181 0.000268116 0.000413352 0.000537297 0.000623790 0.001098878 0.001202569 0.001747995 0.002425918 0.002820865 0.003542879 0.004340693 0.005260081 0.005611933 0.006222997 0.006864355 0.007621112 0.008932885 0.010227395 0.010490945 0.013183313 0.018168392 0.018612988 0.020403508 0.023725520 0.025956904 0.031685175 0.033027614 0.033299400 0.033878238 0.034365517 0.036345709 0.042837276 0.044912417 0.046179504 0.047925142 0.049678306 0.049778547 0.051235280 0.052306565 0.052766726 0.052824400 0.053915555 0.057504075 0.058292707 0.059252168 0.061705348 0.068934802 0.072120804 0.073060695 0.075170127 0.076044689 0.077254047 0.077912404 0.081216924 0.082615310 0.088640133 0.096213579 0.098618365 0.100182008 0.103093367 0.108234879 0.110952059 0.112088763 0.113623232 0.116572663 0.130526904 0.133608651 0.136093459 0.137705027 0.139579626 0.145519532 0.152384734 0.155472875 0.165900439 0.170540572 0.173390579 0.176889750 0.179705838 0.193065999 0.202149650 0.209404945 0.213209111 0.216872936 0.237540736 0.250867090 0.255242874 0.307255070 0.318308404 0.350092764 0.378087098 0.413635362 0.448893958 0.493678925 0.504777712 0.562237529 0.596975203 0.626733471 0.631249074 0.683719297 0.737798040 0.742404737 0.747782919 0.750592390 0.759056512 0.769736589 0.777845845 0.785487056 0.786190943 0.787009814 0.799031588 0.805931099 0.814763016 0.818621001 0.826026908 0.843808804 0.850090380 0.863321333 0.871091530 0.895829124 0.897849852 0.898513197 0.903917926 0.910626420 0.912016882 0.923148990 0.978096215 1.336669015 1.467504512</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="-0.79841801" y3="1.98442129" z3="5.03079559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97662409" y3="2.71125486" z3="4.2154558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.12798016" y3="2.28606804" z3="5.55364345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63922385" y3="2.07983887" z3="5.74114586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67737296" y3="0.56493028" z3="4.47667644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.47907939" y3="-0.1380932" z3="5.30423247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20271023" y3="0.50776856" z3="3.80559185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.90970236" y3="0.09197507" z3="3.69564458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73010618" y3="-0.94171666" z3="3.34151291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99289784" y3="0.71759808" z3="2.78316496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26311217" y3="0.13921716" z3="4.42441429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.0518502" y3="-0.08245235" z3="3.68498288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45136412" y3="1.15554294" z3="4.8200386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47595567" y3="-0.8793137" z3="5.55406477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.84260952" y3="-1.71330049" z3="7.85018754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.74250998" y3="-2.33027265" z3="7.67406936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.95138577" y3="-1.25978486" z3="8.86038776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.6117171" y3="-2.64563288" z3="7.89833209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73619117" y3="-3.38328924" z3="8.72059214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71762977" y3="-2.04419639" z3="8.15795829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36241062" y3="-3.39661683" z3="6.58962783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22355146" y3="-2.65386462" z3="5.78306048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.27899986" y3="-3.95061838" z3="6.31911381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1694024" y3="-4.35973001" z3="6.59922097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14301191" y3="-4.89764969" z3="5.63218518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31745983" y3="-5.13743416" z3="7.37490646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18489197" y3="-3.68371239" z3="6.81829451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34223497" y3="-2.8775706" z3="6.07848443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.25497737" y3="-3.22787656" z3="7.82109107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01893894" y3="-4.40287501" z3="6.71953986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30439103" y3="-1.79386591" z3="5.35764386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.81146315" y3="-0.65216934" z3="6.78384065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.96615634" y3="0.04146407" z3="6.80200366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.43247676" y3="2.04488143" z3="9.37388154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.26755922" y3="2.71698883" z3="9.64593304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.49571837" y3="2.6222377" z3="9.46593293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.39829025" y3="1.22937794" z3="10.12027625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.59067936" y3="1.48913228" z3="7.95818395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.5598173" y3="0.95929982" z3="7.88070756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.62770882" y3="2.32794063" z3="7.23930133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.462628" y3="0.53671559" z3="7.53239497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.67391319" y3="0.14235039" z3="6.52345556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41857033" y3="-0.33503681" z3="8.20900645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10657097" y3="1.22852369" z3="7.5133466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90672708" y3="2.21547051" z3="6.80199668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.48044601" y3="1.06453091" z3="8.42156699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7984,1.9844,5.0308;-.9766,2.7113,4.2155;.128,2.2861,5.5536;-1.6392,2.0798,5.7411;-.6774,.5649,4.4767;-.4791,-.1381,5.3042;.2027,.5078,3.8056;-1.9097,.092,3.6956;-1.7301,-.9417,3.3415;-1.9929,.7176,2.7832;-3.2631,.1392,4.4244;-4.0519,-.0825,3.685;-3.4514,1.1555,4.82;-3.476,-.8793,5.5541;-2.8426,-1.7133,7.8502;-3.7425,-2.3303,7.6741;-2.9514,-1.2598,8.8604;-1.6117,-2.6456,7.8983;-1.7362,-3.3833,8.7206;-.7176,-2.0442,8.158;-1.3624,-3.3966,6.5896;-1.2236,-2.6539,5.7831;-2.279,-3.9506,6.3191;-.1694,-4.3597,6.5992;-.143,-4.8976,5.6322;-.3175,-5.1374,7.3749;1.1849,-3.6837,6.8183;1.3422,-2.8776,6.0785;1.255,-3.2279,7.8211;2.0189,-4.4029,6.7195;-4.3044,-1.7939,5.3576;-2.8115,-.6522,6.7838;-1.9662,.0415,6.802;-6.4325,2.0449,9.3739;-7.2676,2.717,9.6459;-5.4957,2.6222,9.4659;-6.3983,1.2294,10.1203;-6.5907,1.4891,7.9582;-7.5598,.9593,7.8807;-6.6277,2.3279,7.2393;-5.4626,.5367,7.5324;-5.6739,.1424,6.5235;-5.4186,-.335,8.209;-4.1066,1.2285,7.5133;-3.9067,2.2155,6.802;-3.4804,1.0645,8.4216;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721083994062</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004655593493 0.000658276222 0.033410635577 0.008512744817</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003972109 -0.000053375 0.000102414 0.000240646 0.000355153 0.000440753 0.000543081 0.000850703 0.001095674 0.001232265 0.001832749 0.002419107 0.002805456 0.003520490 0.004324268 0.005260735 0.005521707 0.006180835 0.006862285 0.007567164 0.008265372 0.010210091 0.010470379 0.013176090 0.018166848 0.018890879 0.020424709 0.023727113 0.025965631 0.031955490 0.033028396 0.033339813 0.033881619 0.034386115 0.036373271 0.042838497 0.044911921 0.046177230 0.047945311 0.049678276 0.049779942 0.051231229 0.052307655 0.052768558 0.052818777 0.053944946 0.057518323 0.058292705 0.059262966 0.061705576 0.068961605 0.072130865 0.073060287 0.075183140 0.076051739 0.077326282 0.077929452 0.081225981 0.082627035 0.088838652 0.096226886 0.098629479 0.100182058 0.103145497 0.108240279 0.110955742 0.112092647 0.113623776 0.116573439 0.130527266 0.133618913 0.136096762 0.137710635 0.139591422 0.145556992 0.152398221 0.155506980 0.165900983 0.170543426 0.173396721 0.176921414 0.179718849 0.193085752 0.202145180 0.209449084 0.213208873 0.217033267 0.237673375 0.250863813 0.255243488 0.307289292 0.318320662 0.350101528 0.378073622 0.413637246 0.448898245 0.493699412 0.504785384 0.562240857 0.596975015 0.626807151 0.631249360 0.683732116 0.738046926 0.742404827 0.747786392 0.750592591 0.759057544 0.769736624 0.777859919 0.785487146 0.786191152 0.787008132 0.799031881 0.805931156 0.814771278 0.818623812 0.826027304 0.843814541 0.850091330 0.863328496 0.871092037 0.895837217 0.897850023 0.898513200 0.903919221 0.910626623 0.912038166 0.923150965 0.978132538 1.337758534 1.467636704</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="-0.79310732" y3="1.98555097" z3="5.02433134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97484085" y3="2.71171407" z3="4.20917784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.13507695" y3="2.28791438" z3="5.54362581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63067136" y3="2.08160601" z3="5.73802582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67456432" y3="0.56534562" z3="4.47159583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.47456563" y3="-0.13645414" z3="5.29958229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20349517" y3="0.50741282" z3="3.7979878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9094666" y3="0.09196441" z3="3.69476326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73328803" y3="-0.94422345" z3="3.34621559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99190085" y3="0.71309774" z3="2.77898715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26122694" y3="0.1454479" z3="4.42555453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05243591" y3="-0.07305742" z3="3.68791771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44542745" y3="1.16385022" z3="4.81681452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47812372" y3="-0.873397" z3="5.55579556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83766893" y3="-1.71976087" z3="7.84474437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.74124146" y3="-2.33084035" z3="7.66598946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94776602" y3="-1.26465638" z3="8.85489725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.61024001" y3="-2.65484118" z3="7.89643152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73591455" y3="-3.39030527" z3="8.71971116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.71665032" y3="-2.0525038" z3="8.15412355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36077454" y3="-3.40751682" z3="6.58902196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22688385" y3="-2.66661849" z3="5.77971131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.27535642" y3="-3.96664558" z3="6.3215666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16463961" y3="-4.36639988" z3="6.60238445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.13657155" y3="-4.90873941" z3="5.63801387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3113304" y3="-5.14039059" z3="7.38182046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18905589" y3="-3.68802719" z3="6.81945794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34433067" y3="-2.88021436" z3="6.0810178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26209964" y3="-3.2344359" z3="7.82313553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02315909" y3="-4.40664458" z3="6.71688945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32877647" y3="-1.77321831" z3="5.36200233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.79309313" y3="-0.66742075" z3="6.77344189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95760114" y3="0.03973982" z3="6.80080208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.4517563" y3="2.04552188" z3="9.3790754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.30096986" y3="2.70171921" z3="9.64821571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.52585692" y3="2.64069328" z3="9.47803088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.40616222" y3="1.22908841" z3="10.12419807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5963089" y3="1.49001398" z3="7.96146463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.56061017" y3="0.95457111" z3="7.8760651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.63220167" y3="2.32851861" z3="7.24361825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46051945" y3="0.54585361" z3="7.53966315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.66732387" y3="0.14360632" z3="6.53252798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40547105" y3="-0.3237161" z3="8.21842805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.11651266" y3="1.25748825" z3="7.52165553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91481284" y3="2.23346632" z3="6.80451673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.46855294" y3="1.07629909" z3="8.41489075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7931,1.9856,5.0243;-.9748,2.7117,4.2092;.1351,2.2879,5.5436;-1.6307,2.0816,5.738;-.6746,.5653,4.4716;-.4746,-.1365,5.2996;.2035,.5074,3.798;-1.9095,.092,3.6948;-1.7333,-.9442,3.3462;-1.9919,.7131,2.779;-3.2612,.1454,4.4256;-4.0524,-.0731,3.6879;-3.4454,1.1639,4.8168;-3.4781,-.8734,5.5558;-2.8377,-1.7198,7.8447;-3.7412,-2.3308,7.666;-2.9478,-1.2647,8.8549;-1.6102,-2.6548,7.8964;-1.7359,-3.3903,8.7197;-.7167,-2.0525,8.1541;-1.3608,-3.4075,6.589;-1.2269,-2.6666,5.7797;-2.2754,-3.9666,6.3216;-.1646,-4.3664,6.6024;-.1366,-4.9087,5.638;-.3113,-5.1404,7.3818;1.1891,-3.688,6.8195;1.3443,-2.8802,6.081;1.2621,-3.2344,7.8231;2.0232,-4.4066,6.7169;-4.3288,-1.7732,5.362;-2.7931,-.6674,6.7734;-1.9576,.0397,6.8008;-6.4518,2.0455,9.3791;-7.301,2.7017,9.6482;-5.5259,2.6407,9.478;-6.4062,1.2291,10.1242;-6.5963,1.49,7.9615;-7.5606,.9546,7.8761;-6.6322,2.3285,7.2436;-5.4605,.5459,7.5397;-5.6673,.1436,6.5325;-5.4055,-.3237,8.2184;-4.1165,1.2575,7.5217;-3.9148,2.2335,6.8045;-3.4686,1.0763,8.4149;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720834728536</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004889313007 0.000745718984 0.028113668353 0.008512558933</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003725413 -0.000843152 0.000101362 0.000239624 0.000293478 0.000421307 0.000537228 0.000720227 0.001093527 0.001222111 0.001803776 0.002598597 0.002866978 0.003561266 0.004305227 0.005261717 0.005565386 0.006254882 0.006872154 0.007522968 0.008716967 0.010225804 0.010491474 0.013174868 0.018167100 0.019142208 0.020517694 0.023733305 0.026021897 0.032528528 0.033031410 0.033461058 0.033919467 0.034387992 0.036575051 0.042853814 0.044920598 0.046188741 0.047994334 0.049675777 0.049779385 0.051226346 0.052309659 0.052770507 0.052804487 0.054062579 0.057557938 0.058294631 0.059275304 0.061725899 0.069087723 0.072152280 0.073085577 0.075190935 0.076068132 0.077509875 0.078068258 0.081369705 0.082636621 0.089882014 0.096309800 0.098674482 0.100184898 0.103380989 0.108256939 0.110979323 0.112119251 0.113633186 0.116580708 0.130527477 0.133675221 0.136103426 0.137734760 0.139599895 0.145752041 0.152428245 0.155552571 0.165922393 0.170567806 0.173452530 0.177045119 0.179816093 0.193187853 0.202156576 0.209566770 0.213208553 0.217693370 0.238080673 0.250867426 0.255251510 0.307472027 0.318411425 0.350133826 0.378165236 0.413647614 0.448906931 0.493901116 0.504883386 0.562260906 0.596974786 0.626928677 0.631251449 0.683767325 0.739376584 0.742407510 0.747789620 0.750594914 0.759064187 0.769737330 0.777900182 0.785487848 0.786191244 0.787022759 0.799036365 0.805931227 0.814883703 0.818702762 0.826028764 0.843817259 0.850093002 0.863409206 0.871094017 0.895871667 0.897880310 0.898522035 0.903935643 0.910630193 0.912046597 0.923169736 0.978349097 1.343119896 1.468343686</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="-0.79133365" y3="1.98482742" z3="5.01645582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.9762908" y3="2.70841385" z3="4.19971087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.13765385" y3="2.29015889" z3="5.53267108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.62723033" y3="2.0817871" z3="5.73203877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67217984" y3="0.56297371" z3="4.46814204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.47186461" y3="-0.13585243" z3="5.29847414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20581078" y3="0.50342748" z3="3.79458565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.90717839" y3="0.08570115" z3="3.69366862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.73158393" y3="-0.95296894" z3="3.35221342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.98846915" y3="0.70083846" z3="2.77367485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25953384" y3="0.14519217" z3="4.42363832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05076809" y3="-0.0741614" z3="3.68641151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44122969" y3="1.16588125" z3="4.81020302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47927273" y3="-0.87120926" z3="5.5559932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.83307489" y3="-1.72435426" z3="7.84150629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.73665022" y3="-2.3348121" z3="7.66165097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94409713" y3="-1.26786929" z3="8.85062833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60786298" y3="-2.66313114" z3="7.89796013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73759935" y3="-3.4000757" z3="8.71989917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.712849" y3="-2.06422391" z3="8.15984039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.35659691" y3="-3.41351521" z3="6.58988438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22150021" y3="-2.66964489" z3="5.78375685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.27088783" y3="-3.9713481" z3="6.31965133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16053178" y3="-4.37191272" z3="6.6025045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.13018777" y3="-4.91176539" z3="5.63671453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30794956" y3="-5.14793291" z3="7.37992624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19138322" y3="-3.69146773" z3="6.82396761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34462643" y3="-2.87915606" z3="6.08994544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26193817" y3="-3.24262004" z3="7.82987455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02770238" y3="-4.40705382" z3="6.71857013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33146403" y3="-1.76702463" z3="5.36385842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.78671251" y3="-0.67180796" z3="6.76907997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.95326566" y3="0.03496226" z3="6.79700554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.46289372" y3="2.0371915" z3="9.3917152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.31905442" y3="2.67737144" z3="9.67531545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.54529023" y3="2.64325983" z3="9.49335184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.40121881" y3="1.21106451" z3="10.12511411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60610729" y3="1.49843605" z3="7.96746217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.56671062" y3="0.95527581" z3="7.87787914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.65215528" y3="2.34621864" z3="7.25923737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.46239956" y3="0.56716402" z3="7.53481729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.66479983" y3="0.17171999" z3="6.52370764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4005364" y3="-0.30763844" z3="8.20556445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12150772" y3="1.28287898" z3="7.52095953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91924249" y3="2.25695965" z3="6.80030085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.47300238" y3="1.10029838" z3="8.40835712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7913,1.9848,5.0165;-.9763,2.7084,4.1997;.1377,2.2902,5.5327;-1.6272,2.0818,5.732;-.6722,.563,4.4681;-.4719,-.1359,5.2985;.2058,.5034,3.7946;-1.9072,.0857,3.6937;-1.7316,-.953,3.3522;-1.9885,.7008,2.7737;-3.2595,.1452,4.4236;-4.0508,-.0742,3.6864;-3.4412,1.1659,4.8102;-3.4793,-.8712,5.556;-2.8331,-1.7244,7.8415;-3.7367,-2.3348,7.6617;-2.9441,-1.2679,8.8506;-1.6079,-2.6631,7.898;-1.7376,-3.4001,8.7199;-.7128,-2.0642,8.1598;-1.3566,-3.4135,6.5899;-1.2215,-2.6696,5.7838;-2.2709,-3.9713,6.3197;-.1605,-4.3719,6.6025;-.1302,-4.9118,5.6367;-.3079,-5.1479,7.3799;1.1914,-3.6915,6.824;1.3446,-2.8792,6.0899;1.2619,-3.2426,7.8299;2.0277,-4.4071,6.7186;-4.3315,-1.767,5.3639;-2.7867,-.6718,6.7691;-1.9533,.035,6.797;-6.4629,2.0372,9.3917;-7.3191,2.6774,9.6753;-5.5453,2.6433,9.4934;-6.4012,1.2111,10.1251;-6.6061,1.4984,7.9675;-7.5667,.9553,7.8779;-6.6522,2.3462,7.2592;-5.4624,.5672,7.5348;-5.6648,.1717,6.5237;-5.4005,-.3076,8.2056;-4.1215,1.2829,7.521;-3.9192,2.257,6.8003;-3.473,1.1003,8.4084;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720533809563</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005431201736 0.000767744259 0.029525163671 0.008512342247</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.002027003 -0.000293431 0.000104715 0.000234190 0.000414434 0.000435970 0.000495346 0.000792858 0.001109881 0.001167830 0.001801628 0.002519625 0.002817124 0.003549621 0.004313049 0.005263569 0.005553204 0.006276596 0.006875656 0.007537505 0.008711384 0.010245938 0.010490199 0.013175012 0.018168361 0.019162903 0.020561094 0.023786599 0.026021824 0.032682116 0.033032800 0.033478839 0.033939767 0.034390083 0.036700291 0.042860021 0.044921441 0.046194911 0.047990520 0.049680788 0.049781994 0.051232283 0.052309685 0.052771464 0.052836752 0.054070500 0.057563739 0.058298067 0.059280410 0.061737565 0.069093786 0.072151633 0.073094799 0.075205726 0.076078227 0.077532676 0.078083839 0.081372477 0.082640551 0.090022907 0.096326723 0.098687767 0.100190818 0.103393498 0.108265055 0.110983507 0.112141241 0.113634194 0.116580745 0.130527777 0.133685711 0.136106864 0.137742231 0.139609880 0.145792643 0.152426869 0.155555596 0.165922380 0.170567360 0.173453089 0.177059886 0.179832294 0.193201034 0.202173954 0.209573019 0.213207561 0.217728431 0.238108042 0.250886313 0.255264244 0.307689420 0.318542541 0.350158013 0.378162530 0.413647764 0.448922980 0.494005681 0.504913539 0.562283419 0.596975403 0.627094243 0.631252434 0.683792492 0.739821511 0.742416609 0.747792821 0.750596432 0.759066811 0.769737898 0.777934492 0.785487843 0.786198871 0.787033550 0.799036964 0.805931326 0.814964905 0.818756932 0.826029715 0.843819476 0.850093002 0.863427708 0.871094165 0.895888480 0.897891317 0.898526155 0.903936173 0.910631239 0.912067051 0.923187191 0.978368831 1.345700706 1.469219090</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="-0.78178373" y3="1.98730605" z3="5.00544098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97111235" y3="2.70906645" z3="4.18808933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.15052615" y3="2.29295225" z3="5.51534276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.61297359" y3="2.08667317" z3="5.72583007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66842136" y3="0.56386713" z3="4.46011876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.46692206" y3="-0.13350996" z3="5.2913633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20664973" y3="0.50055416" z3="3.78307729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9080997" y3="0.08910746" z3="3.69172038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.7382342" y3="-0.95135424" z3="3.35310807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.9900789" y3="0.70164751" z3="2.7701086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25672586" y3="0.15586711" z3="4.42708472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.0527547" y3="-0.05629138" z3="3.69283134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.43092268" y3="1.17709328" z3="4.81557159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47926301" y3="-0.86182957" z3="5.55866164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82925852" y3="-1.72546882" z3="7.83810287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.7347901" y3="-2.33261821" z3="7.65545798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.94167246" y3="-1.27037623" z3="8.84816845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60599495" y3="-2.66596422" z3="7.89582129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73629917" y3="-3.39952993" z3="8.72047408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.7102616" y3="-2.06673293" z3="8.15416514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.35657892" y3="-3.42180988" z3="6.59046067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22355617" y3="-2.68206349" z3="5.78001456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.27102338" y3="-3.98214886" z3="6.32459688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.15959815" y3="-4.37944684" z3="6.60626783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.12953697" y3="-4.92324786" z3="5.64272297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30580572" y3="-5.15247515" z3="7.38688641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19242145" y3="-3.69795313" z3="6.82397011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.34414011" y3="-2.88728598" z3="6.08804792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.264963" y3="-3.24720027" z3="7.82888059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0287356" y3="-4.41344516" z3="6.71844923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34945621" y3="-1.74584285" z3="5.36933835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.77568743" y3="-0.67581853" z3="6.76510803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.94533204" y3="0.03678245" z3="6.79801709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.48384808" y3="2.03602439" z3="9.39134803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.34857958" y3="2.66874306" z3="9.66449697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.5726917" y3="2.65108867" z3="9.50181036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.42229027" y3="1.21303355" z3="10.12698141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60984983" y3="1.49241289" z3="7.96733628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.56560705" y3="0.94333723" z3="7.86973984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.65375393" y3="2.33705301" z3="7.25657495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.45750331" y3="0.56754316" z3="7.54773677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.65331342" y3="0.15906858" z3="6.54081985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38927415" y3="-0.30017049" z3="8.22687919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12515823" y3="1.29817785" z3="7.53126819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9284796" y3="2.27015569" z3="6.81202946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.45891177" y3="1.1054851" z3="8.40756767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7818,1.9873,5.0054;-.9711,2.7091,4.1881;.1505,2.293,5.5153;-1.613,2.0867,5.7258;-.6684,.5639,4.4601;-.4669,-.1335,5.2914;.2066,.5006,3.7831;-1.9081,.0891,3.6917;-1.7382,-.9514,3.3531;-1.9901,.7016,2.7701;-3.2567,.1559,4.4271;-4.0528,-.0563,3.6928;-3.4309,1.1771,4.8156;-3.4793,-.8618,5.5587;-2.8293,-1.7255,7.8381;-3.7348,-2.3326,7.6555;-2.9417,-1.2704,8.8482;-1.606,-2.666,7.8958;-1.7363,-3.3995,8.7205;-.7103,-2.0667,8.1542;-1.3566,-3.4218,6.5905;-1.2236,-2.6821,5.78;-2.271,-3.9821,6.3246;-.1596,-4.3794,6.6063;-.1295,-4.9232,5.6427;-.3058,-5.1525,7.3869;1.1924,-3.698,6.824;1.3441,-2.8873,6.088;1.265,-3.2472,7.8289;2.0287,-4.4134,6.7184;-4.3495,-1.7458,5.3693;-2.7757,-.6758,6.7651;-1.9453,.0368,6.798;-6.4838,2.036,9.3913;-7.3486,2.6687,9.6645;-5.5727,2.6511,9.5018;-6.4223,1.213,10.127;-6.6098,1.4924,7.9673;-7.5656,.9433,7.8697;-6.6538,2.3371,7.2566;-5.4575,.5675,7.5477;-5.6533,.1591,6.5408;-5.3893,-.3002,8.2269;-4.1252,1.2982,7.5313;-3.9285,2.2702,6.812;-3.4589,1.1055,8.4076;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720486202141</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004761978444 0.000653361958 0.031425652760 0.008512704036</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001389262 -0.000272790 0.000064709 0.000136892 0.000245522 0.000419029 0.000480483 0.000727385 0.001111138 0.001165471 0.001811602 0.002494547 0.002804038 0.003546998 0.004319527 0.005268744 0.005547856 0.006279416 0.006882268 0.007558389 0.008698290 0.010263032 0.010489524 0.013175048 0.018168076 0.019172451 0.020567170 0.023810280 0.026021603 0.032817777 0.033034726 0.033494153 0.033956057 0.034389311 0.036781236 0.042865910 0.044921191 0.046197081 0.047989579 0.049684214 0.049785005 0.051233871 0.052309473 0.052771937 0.052840725 0.054076985 0.057567489 0.058300127 0.059282866 0.061744970 0.069098436 0.072150995 0.073097009 0.075215656 0.076083440 0.077549030 0.078102629 0.081376771 0.082641368 0.090131621 0.096337386 0.098698830 0.100193656 0.103408852 0.108269593 0.110986301 0.112153590 0.113634982 0.116580788 0.130528391 0.133690761 0.136112907 0.137746939 0.139626261 0.145818834 0.152426091 0.155565989 0.165922481 0.170567678 0.173454258 0.177067704 0.179842235 0.193210772 0.202181206 0.209575276 0.213207580 0.217767731 0.238149794 0.250880164 0.255271979 0.307800733 0.318617156 0.350165100 0.378166758 0.413647657 0.448925495 0.494016574 0.504922857 0.562288668 0.596978645 0.627191761 0.631253784 0.683805494 0.740006514 0.742424448 0.747794028 0.750596756 0.759069331 0.769737888 0.777939442 0.785488139 0.786198845 0.787033336 0.799037409 0.805931496 0.814988669 0.818795206 0.826029590 0.843819305 0.850093058 0.863432112 0.871095552 0.895888341 0.897898064 0.898526201 0.903936566 0.910631285 0.912080414 0.923188286 0.978369589 1.347174313 1.469610243</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="-0.77547271" y3="1.989918" z3="5.00435525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.96584513" y3="2.71348658" z3="4.18888265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.15956952" y3="2.29215074" z3="5.5111951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.60390022" y3="2.0902536" z3="5.72792887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66812765" y3="0.56709152" z3="4.45618637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.46557897" y3="-0.13238294" z3="5.28541818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20432136" y3="0.50240565" z3="3.77586903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91206869" y3="0.09746103" z3="3.69152367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.74632854" y3="-0.94260692" z3="3.34994857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99590472" y3="0.71226019" z3="2.77166442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25786555" y3="0.16660363" z3="4.43214356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05709919" y3="-0.04100578" z3="3.70018245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.4274966" y3="1.18701634" z3="4.82474451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47865002" y3="-0.85376112" z3="5.56093577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.8260089" y3="-1.72592552" z3="7.83737582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.73213812" y3="-2.33172672" z3="7.65384353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93788826" y3="-1.27228279" z3="8.84801247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60356968" y3="-2.66756659" z3="7.89428636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.73178724" y3="-3.39826381" z3="8.72176506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70664455" y3="-2.0681701" z3="8.14800746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.35812737" y3="-3.42857622" z3="6.59122101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22821439" y3="-2.69228813" z3="5.77702519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.27281262" y3="-3.99113689" z3="6.33104818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.1608161" y3="-4.38587467" z3="6.60793297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.1338325" y3="-4.93494424" z3="5.64728896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30465742" y3="-5.15460459" z3="7.3932611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19204028" y3="-3.70343905" z3="6.81784086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3416087" y3="-2.89634474" z3="6.07741517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26803029" y3="-3.24780591" z3="7.82031972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02781011" y3="-4.41975807" z3="6.71309974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34603688" y3="-1.73660741" z3="5.37083762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.77246961" y3="-0.67278962" z3="6.76713228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93900148" y3="0.03522868" z3="6.79874173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.49856605" y3="2.04538458" z3="9.3802816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.36904903" y3="2.67715721" z3="9.63843783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.59124794" y3="2.66621879" z3="9.4897531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.43810859" y3="1.23145861" z3="10.1270707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.61060625" y3="1.48319775" z3="7.96226656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.56310026" y3="0.92810045" z3="7.86371771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.65312661" y3="2.31884403" z3="7.24035097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4503248" y3="0.55869499" z3="7.56382949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.63925418" y3="0.13024694" z3="6.56297497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37943347" y3="-0.29710128" z3="8.25830485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.12049276" y3="1.29447194" z3="7.54058766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93388869" y3="2.27015927" z3="6.82037243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.45180733" y3="1.10760876" z3="8.41250676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7755,1.9899,5.0044;-.9658,2.7135,4.1889;.1596,2.2922,5.5112;-1.6039,2.0903,5.7279;-.6681,.5671,4.4562;-.4656,-.1324,5.2854;.2043,.5024,3.7759;-1.9121,.0975,3.6915;-1.7463,-.9426,3.3499;-1.9959,.7123,2.7717;-3.2579,.1666,4.4321;-4.0571,-.041,3.7002;-3.4275,1.187,4.8247;-3.4787,-.8538,5.5609;-2.826,-1.7259,7.8374;-3.7321,-2.3317,7.6538;-2.9379,-1.2723,8.848;-1.6036,-2.6676,7.8943;-1.7318,-3.3983,8.7218;-.7066,-2.0682,8.148;-1.3581,-3.4286,6.5912;-1.2282,-2.6923,5.777;-2.2728,-3.9911,6.331;-.1608,-4.3859,6.6079;-.1338,-4.9349,5.6473;-.3047,-5.1546,7.3933;1.192,-3.7034,6.8178;1.3416,-2.8963,6.0774;1.268,-3.2478,7.8203;2.0278,-4.4198,6.7131;-4.346,-1.7366,5.3708;-2.7725,-.6728,6.7671;-1.939,.0352,6.7987;-6.4986,2.0454,9.3803;-7.369,2.6772,9.6384;-5.5912,2.6662,9.4898;-6.4381,1.2315,10.1271;-6.6106,1.4832,7.9623;-7.5631,.9281,7.8637;-6.6531,2.3188,7.2404;-5.4503,.5587,7.5638;-5.6393,.1302,6.563;-5.3794,-.2971,8.2583;-4.1205,1.2945,7.5406;-3.9339,2.2702,6.8204;-3.4518,1.1076,8.4125;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720575744684</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004054420398 0.000651309289 0.032099504651 0.008512392086</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001634107 -0.000036817 0.000099027 0.000232245 0.000378645 0.000426923 0.000497475 0.000726843 0.001117781 0.001191278 0.001821841 0.002474766 0.002808809 0.003545718 0.004372445 0.005271464 0.005566155 0.006299619 0.006907605 0.007696213 0.008689028 0.010292528 0.010510898 0.013181551 0.018175681 0.019188264 0.020567899 0.023831180 0.026021450 0.032908598 0.033038041 0.033497472 0.033964687 0.034390580 0.036799039 0.042879619 0.044921619 0.046197735 0.048005871 0.049686817 0.049789950 0.051233809 0.052309672 0.052773188 0.052843534 0.054086670 0.057569031 0.058301708 0.059297107 0.061759172 0.069104504 0.072150187 0.073102424 0.075214246 0.076084977 0.077551966 0.078118458 0.081391058 0.082642000 0.090197599 0.096342854 0.098706098 0.100197816 0.103416443 0.108272308 0.110986813 0.112170260 0.113635645 0.116580972 0.130532763 0.133697316 0.136117997 0.137748440 0.139623848 0.145843846 0.152426775 0.155573319 0.165922477 0.170568369 0.173453984 0.177067823 0.179842403 0.193222651 0.202215458 0.209576334 0.213213699 0.217770575 0.238150160 0.250889733 0.255318039 0.307950207 0.318719859 0.350171167 0.378166527 0.413647586 0.448926126 0.494023332 0.504928977 0.562291594 0.596980629 0.627340040 0.631254885 0.683827527 0.740173526 0.742440278 0.747796428 0.750596886 0.759074097 0.769738032 0.777943231 0.785488350 0.786200190 0.787038249 0.799038357 0.805931698 0.814990850 0.818811207 0.826029568 0.843821009 0.850093576 0.863432622 0.871101217 0.895889202 0.897898046 0.898534347 0.903936635 0.910631979 0.912079745 0.923190639 0.978375338 1.348244523 1.470390389</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="-0.77117374" y3="1.99280496" z3="5.00543169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.96273843" y3="2.71827857" z3="4.19190571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.16550761" y3="2.29284837" z3="5.51049347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.59762106" y3="2.092487" z3="5.73124815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66703775" y3="0.57096333" z3="4.45415702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.46347222" y3="-0.13054521" z3="5.28141999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20351727" y3="0.50657271" z3="3.77148891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91340646" y3="0.10472123" z3="3.69165885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.74975079" y3="-0.93462889" z3="3.34684092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-1.99923567" y3="0.72206597" z3="2.77361228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25671698" y3="0.17324283" z3="4.43590163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.05862153" y3="-0.02992168" z3="3.70562859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42438194" y3="1.19263209" z3="4.83228997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47935101" y3="-0.84864451" z3="5.56342942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82264318" y3="-1.72660432" z3="7.83656801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72977811" y3="-2.33078218" z3="7.65265662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93414481" y3="-1.27315557" z3="8.8474193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60120443" y3="-2.66891331" z3="7.89312729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.72813567" y3="-3.39731942" z3="8.72282751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70326231" y3="-2.0693573" z3="8.14302239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.35950731" y3="-3.43360411" z3="6.59154389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.23192742" y3="-2.69985778" z3="5.77468264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.27501499" y3="-3.99713057" z3="6.33595311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16202041" y3="-4.39073806" z3="6.60839318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.1379827" y3="-4.94429567" z3="5.65023999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30319436" y3="-5.155835" z3="7.39778263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19143834" y3="-3.70711388" z3="6.81080966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33884824" y3="-2.90380066" z3="6.06585689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27040232" y3="-3.24635536" z3="7.81072959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02691648" y3="-4.42394363" z3="6.70727687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36380794" y3="-1.72137254" z3="5.37812742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.76610114" y3="-0.67449974" z3="6.76592477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.93204489" y3="0.03289428" z3="6.79856098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.51098755" y3="2.05623925" z3="9.36805694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.38476555" y3="2.689247" z3="9.61019105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.60662805" y3="2.68110065" z3="9.47569856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.45489954" y3="1.25364244" z3="10.12703962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.6099438" y3="1.47370607" z3="7.95715644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.55940034" y3="0.91403282" z3="7.85900887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.64902099" y3="2.2986166" z3="7.22289567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.44405085" y3="0.54792594" z3="7.58040368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.6276636" y3="0.10067367" z3="6.58692135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37231576" y3="-0.29503786" z3="8.29040435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.11830973" y3="1.29037232" z3="7.54899157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93918558" y3="2.26599773" z3="6.82879412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.43915047" y3="1.10284765" z3="8.4153167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7712,1.9928,5.0054;-.9627,2.7183,4.1919;.1655,2.2928,5.5105;-1.5976,2.0925,5.7312;-.667,.571,4.4542;-.4635,-.1305,5.2814;.2035,.5066,3.7715;-1.9134,.1047,3.6917;-1.7498,-.9346,3.3468;-1.9992,.7221,2.7736;-3.2567,.1732,4.4359;-4.0586,-.0299,3.7056;-3.4244,1.1926,4.8323;-3.4794,-.8486,5.5634;-2.8226,-1.7266,7.8366;-3.7298,-2.3308,7.6527;-2.9341,-1.2732,8.8474;-1.6012,-2.6689,7.8931;-1.7281,-3.3973,8.7228;-.7033,-2.0694,8.143;-1.3595,-3.4336,6.5915;-1.2319,-2.6999,5.7747;-2.275,-3.9971,6.336;-.162,-4.3907,6.6084;-.138,-4.9443,5.6502;-.3032,-5.1558,7.3978;1.1914,-3.7071,6.8108;1.3388,-2.9038,6.0659;1.2704,-3.2464,7.8107;2.0269,-4.4239,6.7073;-4.3638,-1.7214,5.3781;-2.7661,-.6745,6.7659;-1.932,.0329,6.7986;-6.511,2.0562,9.3681;-7.3848,2.6892,9.6102;-5.6066,2.6811,9.4757;-6.4549,1.2536,10.127;-6.6099,1.4737,7.9572;-7.5594,.914,7.859;-6.649,2.2986,7.2229;-5.4441,.5479,7.5804;-5.6277,.1007,6.5869;-5.3723,-.295,8.2904;-4.1183,1.2904,7.549;-3.9392,2.266,6.8288;-3.4392,1.1028,8.4153;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720650392476</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005709475518 0.000707539779 0.031626779001 0.008512607763</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001248672 -0.000636952 0.000086554 0.000203729 0.000250633 0.000424423 0.000494639 0.000737427 0.001121470 0.001180049 0.001808411 0.002494668 0.002803496 0.003544485 0.004538709 0.005272561 0.005584265 0.006439820 0.007012499 0.007836196 0.008698722 0.010425183 0.010617186 0.013191043 0.018203020 0.019202711 0.020570515 0.023884614 0.026025470 0.032967106 0.033045623 0.033499917 0.033974512 0.034390566 0.036810497 0.042907994 0.044922176 0.046199732 0.048020462 0.049693006 0.049801104 0.051234651 0.052309782 0.052773246 0.052847827 0.054092713 0.057575102 0.058304296 0.059293755 0.061775920 0.069105212 0.072151926 0.073101307 0.075214273 0.076089086 0.077553577 0.078121539 0.081389671 0.082641420 0.090223658 0.096347155 0.098712276 0.100210593 0.103417139 0.108281890 0.110988398 0.112182434 0.113635582 0.116581093 0.130544648 0.133696287 0.136136986 0.137750933 0.139627539 0.145862586 0.152438213 0.155574149 0.165922981 0.170571970 0.173456944 0.177067720 0.179842770 0.193232853 0.202222266 0.209605101 0.213214832 0.217773518 0.238179610 0.250887263 0.255330599 0.308124650 0.318878493 0.350196517 0.378169560 0.413649520 0.448932877 0.494022557 0.504928307 0.562303739 0.596984953 0.627364815 0.631255997 0.683864671 0.740203419 0.742452516 0.747798290 0.750597166 0.759077433 0.769739090 0.777949557 0.785488998 0.786202091 0.787038167 0.799038315 0.805932580 0.814992105 0.818818875 0.826031473 0.843823272 0.850094088 0.863439078 0.871101653 0.895890208 0.897902752 0.898541985 0.903941594 0.910634437 0.912079630 0.923192937 0.978559950 1.348573831 1.471885003</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="-0.7666578" y3="1.9953555" z3="5.00586011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.95895396" y3="2.72282364" z3="4.19429393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.17225143" y3="2.29231802" z3="5.50870731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.59083609" y3="2.09531806" z3="5.7343009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66758299" y3="0.57439797" z3="4.45122957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.46316468" y3="-0.12941711" z3="5.27636446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20089515" y3="0.50936016" z3="3.76590722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91751945" y3="0.11317565" z3="3.69129405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.75756809" y3="-0.92576595" z3="3.34326572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.0045689" y3="0.73326113" z3="2.77521029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25841422" y3="0.18293827" z3="4.44059694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.06294073" y3="-0.01718081" z3="3.71242533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42269056" y3="1.20122805" z3="4.8405311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47512578" y3="-0.84347432" z3="5.56428125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82043808" y3="-1.72622142" z3="7.83608806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72803081" y3="-2.32979401" z3="7.65255603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93082584" y3="-1.2739119" z3="8.84755576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59918307" y3="-2.6686551" z3="7.89094394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.72334371" y3="-3.39411073" z3="8.72351893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70063204" y3="-2.06822075" z3="8.13584396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36141896" y3="-3.4384415" z3="6.59162094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.23654767" y3="-2.70845339" z3="5.77090884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.27727397" y3="-4.00368007" z3="6.34129753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16407312" y3="-4.39569552" z3="6.60959512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14342282" y3="-4.9544861" z3="5.65439805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30326701" y3="-5.15636699" z3="7.40356362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.19038348" y3="-3.71191267" z3="6.804134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33609731" y3="-2.91276477" z3="6.05440178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27283514" y3="-3.24586966" z3="7.80134653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02491422" y3="-4.42998678" z3="6.7018338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34437461" y3="-1.72238697" z3="5.3739247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.7655041" y3="-0.67162394" z3="6.76786326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92989866" y3="0.03513124" z3="6.8006469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.52317455" y3="2.06781071" z3="9.35618311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.40222586" y3="2.70022361" z3="9.58286719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.62226963" y3="2.6987329" z3="9.46212915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.46973412" y3="1.27569876" z3="10.12677768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60895311" y3="1.46557542" z3="7.95262707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.55668148" y3="0.90359994" z3="7.85395939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.6416597" y3="2.27994243" z3="7.20680967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4390561" y3="0.53678288" z3="7.59733017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.61746587" y3="0.07179516" z3="6.61067001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3679584" y3="-0.29406938" z3="8.32203113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.11413548" y3="1.28156242" z3="7.55879925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94132977" y3="2.25869768" z3="6.83835912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.43244375" y3="1.09721649" z3="8.42303536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7667,1.9954,5.0059;-.959,2.7228,4.1943;.1723,2.2923,5.5087;-1.5908,2.0953,5.7343;-.6676,.5744,4.4512;-.4632,-.1294,5.2764;.2009,.5094,3.7659;-1.9175,.1132,3.6913;-1.7576,-.9258,3.3433;-2.0046,.7333,2.7752;-3.2584,.1829,4.4406;-4.0629,-.0172,3.7124;-3.4227,1.2012,4.8405;-3.4751,-.8435,5.5643;-2.8204,-1.7262,7.8361;-3.728,-2.3298,7.6526;-2.9308,-1.2739,8.8476;-1.5992,-2.6687,7.8909;-1.7233,-3.3941,8.7235;-.7006,-2.0682,8.1358;-1.3614,-3.4384,6.5916;-1.2365,-2.7085,5.7709;-2.2773,-4.0037,6.3413;-.1641,-4.3957,6.6096;-.1434,-4.9545,5.6544;-.3033,-5.1564,7.4036;1.1904,-3.7119,6.8041;1.3361,-2.9128,6.0544;1.2728,-3.2459,7.8013;2.0249,-4.43,6.7018;-4.3444,-1.7224,5.3739;-2.7655,-.6716,6.7679;-1.9299,.0351,6.8006;-6.5232,2.0678,9.3562;-7.4022,2.7002,9.5829;-5.6223,2.6987,9.4621;-6.4697,1.2757,10.1268;-6.609,1.4656,7.9526;-7.5567,.9036,7.854;-6.6417,2.2799,7.2068;-5.4391,.5368,7.5973;-5.6175,.0718,6.6107;-5.368,-.2941,8.322;-4.1141,1.2816,7.5588;-3.9413,2.2587,6.8384;-3.4324,1.0972,8.423;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720766556272</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008744363057 0.001005700283 0.035212915454 0.008512309141</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001828499 -0.000817233 0.000083814 0.000198275 0.000251228 0.000424475 0.000505249 0.000734711 0.001122206 0.001178270 0.001823574 0.002490438 0.002805134 0.003545888 0.004732246 0.005274514 0.005621293 0.006548058 0.007162915 0.008226253 0.008713799 0.010471601 0.011300776 0.013223697 0.018296025 0.019224553 0.020592174 0.023979606 0.026044749 0.032993630 0.033056524 0.033500599 0.033987124 0.034390459 0.036808123 0.042972059 0.044933987 0.046205952 0.048059568 0.049700828 0.049817096 0.051235993 0.052310101 0.052773179 0.052850861 0.054098681 0.057578709 0.058307136 0.059302323 0.061814924 0.069106030 0.072158606 0.073101440 0.075212403 0.076097598 0.077555694 0.078124875 0.081388999 0.082641283 0.090258973 0.096359675 0.098723926 0.100242761 0.103417153 0.108311796 0.110992926 0.112195099 0.113637406 0.116583382 0.130558944 0.133695570 0.136149755 0.137754087 0.139630165 0.145880181 0.152457355 0.155583426 0.165933219 0.170587917 0.173479048 0.177070651 0.179846850 0.193246385 0.202316889 0.209740066 0.213216466 0.217839341 0.238195755 0.250882757 0.255348936 0.308440189 0.319128341 0.350262846 0.378168182 0.413654655 0.448960636 0.494033115 0.504933838 0.562336957 0.596993657 0.627390254 0.631256649 0.683966288 0.740206508 0.742461690 0.747804406 0.750598950 0.759082054 0.769741416 0.777955072 0.785495004 0.786208564 0.787038652 0.799041184 0.805933804 0.815034773 0.818822107 0.826041157 0.843822835 0.850094002 0.863475927 0.871101902 0.895917190 0.897904170 0.898542705 0.903972875 0.910644197 0.912079744 0.923194893 0.979443483 1.348703769 1.475103304</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="-0.76397224" y3="1.99702122" z3="5.00491583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.95641597" y3="2.7236688" z3="4.19263044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.17636543" y3="2.29321198" z3="5.50559548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.587261" y3="2.09845887" z3="5.73443598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66741749" y3="0.57557036" z3="4.45111719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.46364868" y3="-0.12822116" z3="5.27653864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20037219" y3="0.50820001" z3="3.76525452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.91847516" y3="0.11671667" z3="3.69196529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.76069969" y3="-0.9218056" z3="3.34154369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.00645962" y3="0.73845832" z3="2.77713685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25758076" y3="0.18727204" z3="4.44332168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.06454423" y3="-0.00825571" z3="3.71643874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.41942006" y3="1.20364809" z3="4.85027205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47614339" y3="-0.83894546" z3="5.5654987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.82459795" y3="-1.71683252" z3="7.84045424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.7311066" y3="-2.32191825" z3="7.65686762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93339746" y3="-1.26845731" z3="8.85355152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60112916" y3="-2.65605579" z3="7.88819892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71952748" y3="-3.38047208" z3="8.72235012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.70241575" y3="-2.05359014" z3="8.12750794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36754561" y3="-3.42914379" z3="6.58987972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.24120611" y3="-2.70269432" z3="5.76620726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28488898" y3="-3.9931587" z3="6.34253369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17264528" y3="-4.38978481" z3="6.6104552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.1539921" y3="-4.95288264" z3="5.6577595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31397249" y3="-5.14654179" z3="7.40770762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18422336" y3="-3.70999288" z3="6.80195736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33270769" y3="-2.9139635" z3="6.04952653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26908182" y3="-3.24106324" z3="7.79762503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0159933" y3="-4.43155833" z3="6.70149862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35179673" y3="-1.71809748" z3="5.3777682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.77490714" y3="-0.65542725" z3="6.77761416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92970203" y3="0.03910059" z3="6.80387951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.51963056" y3="2.06681512" z3="9.34683314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.40099711" y3="2.70003184" z3="9.56401359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.61967917" y3="2.69892878" z3="9.45369242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.47135185" y3="1.27981321" z3="10.12319158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.59641775" y3="1.45528793" z3="7.94690879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.54736334" y3="0.89885844" z3="7.84567965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.61827038" y3="2.26486617" z3="7.19532964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.43192361" y3="0.51543043" z3="7.60357511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.61540904" y3="0.04387294" z3="6.62178461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37095522" y3="-0.30872333" z3="8.33687517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09771712" y3="1.2463495" z3="7.55717645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9266367" y3="2.22809151" z3="6.83714094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.4314916" y3="1.07836947" z3="8.43567932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.764,1.997,5.0049;-.9564,2.7237,4.1926;.1764,2.2932,5.5056;-1.5873,2.0985,5.7344;-.6674,.5756,4.4511;-.4636,-.1282,5.2765;.2004,.5082,3.7653;-1.9185,.1167,3.692;-1.7607,-.9218,3.3415;-2.0065,.7385,2.7771;-3.2576,.1873,4.4433;-4.0645,-.0083,3.7164;-3.4194,1.2036,4.8503;-3.4761,-.8389,5.5655;-2.8246,-1.7168,7.8405;-3.7311,-2.3219,7.6569;-2.9334,-1.2685,8.8536;-1.6011,-2.6561,7.8882;-1.7195,-3.3805,8.7224;-.7024,-2.0536,8.1275;-1.3675,-3.4291,6.5899;-1.2412,-2.7027,5.7662;-2.2849,-3.9932,6.3425;-.1726,-4.3898,6.6105;-.154,-4.9529,5.6578;-.314,-5.1465,7.4077;1.1842,-3.71,6.802;1.3327,-2.914,6.0495;1.2691,-3.2411,7.7976;2.016,-4.4316,6.7015;-4.3518,-1.7181,5.3778;-2.7749,-.6554,6.7776;-1.9297,.0391,6.8039;-6.5196,2.0668,9.3468;-7.401,2.7,9.564;-5.6197,2.6989,9.4537;-6.4714,1.2798,10.1232;-6.5964,1.4553,7.9469;-7.5474,.8989,7.8457;-6.6183,2.2649,7.1953;-5.4319,.5154,7.6036;-5.6154,.0439,6.6218;-5.371,-.3087,8.3369;-4.0977,1.2463,7.5572;-3.9266,2.2281,6.8371;-3.4315,1.0784,8.4357;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721100496535</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006619177692 0.000794538795 0.022638408403 0.008512754961</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003358820 -0.000460757 0.000098297 0.000241507 0.000359702 0.000437728 0.000525364 0.000879158 0.001122231 0.001235986 0.001854935 0.002669075 0.002862520 0.003561827 0.004745344 0.005277096 0.005622640 0.006598033 0.007265795 0.008256045 0.008845456 0.010484020 0.012043300 0.013371284 0.018435811 0.019246595 0.020622383 0.024075966 0.026046328 0.032992677 0.033056058 0.033500984 0.033993379 0.034392947 0.036812394 0.043022651 0.044944287 0.046207211 0.048103048 0.049706323 0.049839411 0.051236521 0.052310493 0.052774518 0.052852581 0.054107455 0.057581752 0.058310123 0.059296543 0.061849099 0.069106105 0.072171301 0.073102442 0.075221215 0.076104279 0.077556188 0.078124853 0.081392409 0.082657816 0.090264715 0.096370237 0.098728623 0.100277932 0.103423292 0.108339973 0.110996338 0.112198988 0.113640146 0.116586816 0.130580345 0.133695403 0.136152619 0.137756109 0.139645624 0.145883526 0.152512304 0.155705578 0.165937930 0.170595391 0.173493367 0.177077373 0.179855845 0.193255028 0.202323700 0.210002204 0.213217181 0.218077823 0.238200459 0.250888244 0.255348339 0.308642980 0.319399893 0.350338394 0.378260670 0.413668905 0.448986411 0.494033215 0.504934823 0.562357472 0.596995606 0.627451285 0.631257365 0.684032558 0.740294765 0.742462464 0.747805389 0.750599919 0.759088171 0.769744938 0.777982882 0.785495745 0.786209977 0.787039071 0.799041379 0.805935282 0.815059782 0.818822410 0.826052085 0.843857822 0.850094120 0.863499182 0.871102941 0.895927955 0.897904696 0.898543502 0.903984988 0.910647847 0.912095565 0.923195461 0.980108500 1.348703693 1.477970086</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="-0.75991754" y3="1.99914779" z3="5.00505952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.95429088" y3="2.7283772" z3="4.19554705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.18187031" y3="2.2932031" z3="5.50408659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.58078149" y3="2.09931919" z3="5.73721299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66642726" y3="0.57899329" z3="4.44745274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.46061416" y3="-0.12697361" z3="5.27043515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19911837" y3="0.5129964" z3="3.75851807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9205134" y3="0.12273232" z3="3.69162845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.76413075" y3="-0.9149614" z3="3.33880293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.01057741" y3="0.74624825" z3="2.7782545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25776112" y3="0.19304987" z3="4.44650741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.06641416" y3="0.00013502" z3="3.72101978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.41743745" y3="1.20967998" z3="4.85311027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47828871" y3="-0.83414233" z3="5.56858678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81675116" y3="-1.72355557" z3="7.8373729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.7250917" y3="-2.32576861" z3="7.6530912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92606837" y3="-1.27297125" z3="8.84961049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59598501" y3="-2.6659991" z3="7.88927412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71595432" y3="-3.38856391" z3="8.72496813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69599632" y3="-2.06483531" z3="8.127279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36484648" y3="-3.44094678" z3="6.59193157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.24184713" y3="-2.71483555" z3="5.76749485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28267336" y3="-4.00602027" z3="6.3479093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16875003" y3="-4.399879" z3="6.610861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.15213542" y3="-4.96501425" z3="5.65940866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30626185" y3="-5.15499667" z3="7.41043128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18737067" y3="-3.71677168" z3="6.79653528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33195406" y3="-2.9227418" z3="6.04119257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27376137" y3="-3.24441101" z3="7.79038133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02046942" y3="-4.43677914" z3="6.69635162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36782487" y3="-1.70169547" z3="5.38477094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.76056354" y3="-0.66687032" z3="6.77109237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.92075569" y3="0.03341951" z3="6.8012628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.53697616" y3="2.07700736" z3="9.33860157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.42235873" y3="2.70593839" z3="9.54620836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.6421908" y3="2.71576043" z3="9.442948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.48558101" y3="1.29815095" z3="10.12234254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60468115" y3="1.45171482" z3="7.94444949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.55026209" y3="0.88545984" z3="7.84374696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.63067866" y3="2.25407218" z3="7.1850617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.42947151" y3="0.51957821" z3="7.61682454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.60240419" y3="0.03246012" z3="6.63969546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.36096271" y3="-0.29555127" z3="8.35951358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10451699" y3="1.26561667" z3="7.56941873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93878248" y3="2.24462907" z3="6.84809159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.42098697" y3="1.08705056" z3="8.43354408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7599,1.9991,5.0051;-.9543,2.7284,4.1955;.1819,2.2932,5.5041;-1.5808,2.0993,5.7372;-.6664,.579,4.4475;-.4606,-.127,5.2704;.1991,.513,3.7585;-1.9205,.1227,3.6916;-1.7641,-.915,3.3388;-2.0106,.7462,2.7783;-3.2578,.193,4.4465;-4.0664,.0001,3.721;-3.4174,1.2097,4.8531;-3.4783,-.8341,5.5686;-2.8168,-1.7236,7.8374;-3.7251,-2.3258,7.6531;-2.9261,-1.273,8.8496;-1.596,-2.666,7.8893;-1.716,-3.3886,8.725;-.696,-2.0648,8.1273;-1.3648,-3.4409,6.5919;-1.2418,-2.7148,5.7675;-2.2827,-4.006,6.3479;-.1688,-4.3999,6.6109;-.1521,-4.965,5.6594;-.3063,-5.155,7.4104;1.1874,-3.7168,6.7965;1.332,-2.9227,6.0412;1.2738,-3.2444,7.7904;2.0205,-4.4368,6.6964;-4.3678,-1.7017,5.3848;-2.7606,-.6669,6.7711;-1.9208,.0334,6.8013;-6.537,2.077,9.3386;-7.4224,2.7059,9.5462;-5.6422,2.7158,9.4429;-6.4856,1.2982,10.1223;-6.6047,1.4517,7.9444;-7.5503,.8855,7.8437;-6.6307,2.2541,7.1851;-5.4295,.5196,7.6168;-5.6024,.0325,6.6397;-5.361,-.2956,8.3595;-4.1045,1.2656,7.5694;-3.9388,2.2446,6.8481;-3.421,1.0871,8.4335;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720947511663</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005319779656 0.000706131910 0.034599871852 0.008512668926</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001685806 -0.000302107 0.000091161 0.000233600 0.000259618 0.000430203 0.000517552 0.000782362 0.001123858 0.001206332 0.001838016 0.002630215 0.002836602 0.003558351 0.004745756 0.005277743 0.005623066 0.006597245 0.007266971 0.008264221 0.008848595 0.010485361 0.012043581 0.013370095 0.018431803 0.019245656 0.020622619 0.024071037 0.026050463 0.032994195 0.033056668 0.033500790 0.033992956 0.034395903 0.036812776 0.043018619 0.044943747 0.046207437 0.048099440 0.049705764 0.049837231 0.051236392 0.052310344 0.052774737 0.052852012 0.054106290 0.057581714 0.058309629 0.059295080 0.061846233 0.069106015 0.072168391 0.073103841 0.075227412 0.076103649 0.077560881 0.078124643 0.081397554 0.082666224 0.090266064 0.096369117 0.098728758 0.100273068 0.103422748 0.108336927 0.110995982 0.112198508 0.113639782 0.116586385 0.130577856 0.133697995 0.136156509 0.137756225 0.139641908 0.145884107 0.152509908 0.155690988 0.165938677 0.170595801 0.173494224 0.177076227 0.179854494 0.193254222 0.202326128 0.209966063 0.213217477 0.218045479 0.238227773 0.250876813 0.255348168 0.308630929 0.319373413 0.350335445 0.378274528 0.413667601 0.448990782 0.494042621 0.504941270 0.562364049 0.596996861 0.627446599 0.631257432 0.684041142 0.740288571 0.742463352 0.747807407 0.750600284 0.759087889 0.769744777 0.777982023 0.785497130 0.786211943 0.787038801 0.799045090 0.805935235 0.815065073 0.818823630 0.826055337 0.843860119 0.850094021 0.863511927 0.871104845 0.895928060 0.897909059 0.898542795 0.903996193 0.910649254 0.912093891 0.923195390 0.980325160 1.348708522 1.478287862</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="-0.75452247" y3="2.00045774" z3="4.99629348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.95449433" y3="2.72797484" z3="4.18655273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.19013139" y3="2.29635153" z3="5.48913314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.57096296" y3="2.10126829" z3="5.73342585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66375173" y3="0.57922474" z3="4.44109602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45519035" y3="-0.12504364" z3="5.26471117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19918454" y3="0.51176167" z3="3.74897883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.92105376" y3="0.12205831" z3="3.69094102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.7685248" y3="-0.91840332" z3="3.34396912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.01092502" y3="0.74057685" z3="2.77400287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2565686" y3="0.20063437" z3="4.4486004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.06787904" y3="0.0111609" z3="3.72507015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.41018175" y3="1.2194176" z3="4.85216636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48074746" y3="-0.82539082" z3="5.57188245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81249887" y3="-1.72921656" z3="7.83263924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72226583" y3="-2.32844215" z3="7.64555263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92379717" y3="-1.27884105" z3="8.84504723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59405858" y3="-2.67460369" z3="7.88877067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71687397" y3="-3.39535252" z3="8.72547382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69353635" y3="-2.07465968" z3="8.12722407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36192632" y3="-3.45201074" z3="6.59311446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.24159138" y3="-2.72710744" z3="5.76705251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.27832262" y3="-4.02048519" z3="6.35123664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16384226" y3="-4.40846942" z3="6.61339713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14610846" y3="-4.97496911" z3="5.66272578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29983188" y3="-5.16273938" z3="7.41396395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.1910024" y3="-3.72274101" z3="6.79810024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.33308361" y3="-2.92771061" z3="6.04345232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27773941" y3="-3.25121563" z3="7.79227503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02538338" y3="-4.44103015" z3="6.69616097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.38288429" y3="-1.68053825" z3="5.39196265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.74951964" y3="-0.67475306" z3="6.76497821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.91043965" y3="0.02729978" z3="6.79809797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.55673549" y3="2.07437151" z3="9.3432499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4569586" y3="2.68416867" z3="9.55252769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.6740297" y3="2.73209588" z3="9.45312911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.4911526" y3="1.29237613" z3="10.1227171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.61052515" y3="1.45356293" z3="7.94640191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.55047955" y3="0.88063346" z3="7.8389949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.63874944" y3="2.25731177" z3="7.19007978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.42668569" y3="0.53254237" z3="7.62204624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.59087271" y3="0.04154118" z3="6.6455578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35243454" y3="-0.28065109" z3="8.36538037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.1094681" y3="1.28975043" z3="7.57640143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94524409" y3="2.26563557" z3="6.85408595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.41485834" y3="1.10265421" z3="8.42926693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7545,2.0005,4.9963;-.9545,2.728,4.1866;.1901,2.2964,5.4891;-1.571,2.1013,5.7334;-.6638,.5792,4.4411;-.4552,-.125,5.2647;.1992,.5118,3.749;-1.9211,.1221,3.6909;-1.7685,-.9184,3.344;-2.0109,.7406,2.774;-3.2566,.2006,4.4486;-4.0679,.0112,3.7251;-3.4102,1.2194,4.8522;-3.4807,-.8254,5.5719;-2.8125,-1.7292,7.8326;-3.7223,-2.3284,7.6456;-2.9238,-1.2788,8.845;-1.5941,-2.6746,7.8888;-1.7169,-3.3954,8.7255;-.6935,-2.0747,8.1272;-1.3619,-3.452,6.5931;-1.2416,-2.7271,5.7671;-2.2783,-4.0205,6.3512;-.1638,-4.4085,6.6134;-.1461,-4.975,5.6627;-.2998,-5.1627,7.414;1.191,-3.7227,6.7981;1.3331,-2.9277,6.0435;1.2777,-3.2512,7.7923;2.0254,-4.441,6.6962;-4.3829,-1.6805,5.392;-2.7495,-.6748,6.765;-1.9104,.0273,6.7981;-6.5567,2.0744,9.3432;-7.457,2.6842,9.5525;-5.674,2.7321,9.4531;-6.4912,1.2924,10.1227;-6.6105,1.4536,7.9464;-7.5505,.8806,7.839;-6.6387,2.2573,7.1901;-5.4267,.5325,7.622;-5.5909,.0415,6.6456;-5.3524,-.2807,8.3654;-4.1095,1.2898,7.5764;-3.9452,2.2656,6.8541;-3.4149,1.1027,8.4293;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720761226630</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002330805082 0.000469707163 0.032148411434 0.008512261445</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001491482 -0.000401773 0.000086112 0.000238067 0.000247134 0.000427460 0.000532977 0.000721659 0.001128735 0.001437651 0.001835752 0.002736773 0.003203283 0.003603118 0.004784870 0.005279326 0.005646423 0.006596760 0.007267458 0.008337637 0.008875922 0.010485102 0.012058460 0.013374588 0.018432186 0.019245386 0.020629922 0.024071468 0.026050406 0.033004020 0.033061701 0.033509480 0.033998475 0.034398326 0.036813324 0.043018397 0.044943863 0.046208937 0.048100714 0.049705398 0.049837410 0.051236245 0.052310490 0.052774743 0.052853463 0.054107528 0.057582416 0.058309212 0.059293574 0.061847255 0.069106079 0.072167423 0.073103342 0.075227896 0.076102513 0.077560451 0.078124939 0.081396560 0.082669043 0.090265199 0.096368030 0.098727879 0.100274555 0.103422698 0.108333375 0.110995779 0.112198353 0.113639440 0.116586211 0.130579051 0.133709757 0.136163039 0.137755719 0.139676963 0.145889958 0.152508647 0.155714432 0.165938010 0.170598918 0.173498196 0.177139171 0.179853710 0.193253566 0.202331954 0.209957903 0.213218462 0.218042236 0.238219086 0.250865160 0.255352083 0.308624477 0.319367583 0.350331298 0.378410450 0.413670939 0.448990564 0.494142393 0.504999408 0.562363639 0.596996956 0.627496921 0.631259064 0.684040572 0.740287499 0.742463128 0.747807140 0.750600461 0.759087905 0.769745115 0.778022442 0.785500245 0.786218223 0.787049295 0.799045348 0.805935401 0.815073558 0.818907906 0.826055632 0.843926467 0.850094539 0.863510190 0.871104412 0.895942576 0.897911475 0.898543591 0.903995462 0.910651051 0.912171387 0.923194850 0.980310323 1.348793992 1.478446842</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="-0.74663049" y3="2.00330135" z3="4.98909454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.95018438" y3="2.7307368" z3="4.18027828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.20075683" y3="2.29829772" z3="5.47690095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.5587351" y3="2.10538404" z3="5.730434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66110432" y3="0.58154615" z3="4.43442039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45142227" y3="-0.12274983" z3="5.25763119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19931415" y3="0.51192467" z3="3.73948932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.92190157" y3="0.12689641" z3="3.68864099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.77311967" y3="-0.91470414" z3="3.34371503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.01200204" y3="0.74379093" z3="2.77059092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25537355" y3="0.21034678" z3="4.44905145">
                           <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>
                        <atom elementType="C" id="a14" x3="-3.48254327" y3="-0.81669547" z3="5.5714613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </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="a22" x3="-1.24344091" y3="-2.73744889" z3="5.76758448">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.14537931" y3="-4.98447378" z3="5.66745008">
                           <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="H" id="a30" x3="2.02665209" y3="-4.44472695" z3="6.69746359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.39728272" y3="-1.6595999" z3="5.39520378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73835872" y3="-0.68186943" z3="6.7560372">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.90096324" y3="0.02164448" z3="6.79189593">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.52330101" y3="1.29917265" z3="10.12582502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.61619215" y3="1.44710395" z3="7.94650023">
                           <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>
                        <atom elementType="H" id="a42" x3="-5.57537314" y3="0.02388909" z3="6.66911826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a44" x3="-4.11296216" y3="1.30465624" z3="7.58831087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95886211" y3="2.28117653" z3="6.86647679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.39936965" y3="1.10832312" z3="8.42522925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7466,2.0033,4.9891;-.9502,2.7307,4.1803;.2008,2.2983,5.4769;-1.5587,2.1054,5.7304;-.6611,.5815,4.4344;-.4514,-.1227,5.2576;.1993,.5119,3.7395;-1.9219,.1269,3.6886;-1.7731,-.9147,3.3437;-2.012,.7438,2.7706;-3.2554,.2103,4.4491;-4.0688,.0253,3.7271;-3.4048,1.2296,4.8527;-3.4825,-.8167,5.5715;-2.8091,-1.7322,7.8267;-3.7202,-2.3289,7.638;-2.9227,-1.2793,8.8379;-1.5928,-2.6796,7.8887;-1.7171,-3.3974,8.728;-.6916,-2.0797,8.1256;-1.3615,-3.4606,6.5953;-1.2434,-2.7374,5.7676;-2.2778,-4.0308,6.3566;-.1627,-4.4156,6.6167;-.1454,-4.9845,5.6675;-.297,-5.1678,7.4194;1.1913,-3.7274,6.7982;1.3313,-2.9341,6.0413;1.2781,-3.253,7.791;2.0267,-4.4447,6.6975;-4.3973,-1.6596,5.3952;-2.7384,-.6819,6.756;-1.901,.0216,6.7919;-6.5752,2.0751,9.3404;-7.4683,2.6921,9.5377;-5.691,2.7227,9.4543;-6.5233,1.2992,10.1258;-6.6162,1.4471,7.9465;-7.551,.8657,7.8348;-6.6441,2.2465,7.1843;-5.4215,.5333,7.6394;-5.5754,.0239,6.6691;-5.3396,-.2692,8.3952;-4.113,1.3047,7.5883;-3.9589,2.2812,6.8665;-3.3994,1.1083,8.4252;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720707230287</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002927785462 0.000601725609 0.031628003020 0.008512886182</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001639093 -0.000819539 0.000083192 0.000238947 0.000273984 0.000442007 0.000539369 0.000734780 0.001132285 0.001527136 0.001838715 0.002742067 0.003470007 0.003845064 0.004922962 0.005279909 0.005662466 0.006598455 0.007267018 0.008328318 0.009021651 0.010485087 0.012085565 0.013539056 0.018442900 0.019255238 0.020630710 0.024077650 0.026047868 0.033022840 0.033092140 0.033531006 0.034047248 0.034422492 0.036815153 0.043023510 0.044954941 0.046239441 0.048107627 0.049705996 0.049838677 0.051236986 0.052310245 0.052775119 0.052861411 0.054107854 0.057583024 0.058309097 0.059301276 0.061850005 0.069105936 0.072166697 0.073102330 0.075238554 0.076102133 0.077562239 0.078124589 0.081396278 0.082668641 0.090265216 0.096367750 0.098729909 0.100275785 0.103431570 0.108332869 0.110998381 0.112208236 0.113639413 0.116586155 0.130579445 0.133757233 0.136200792 0.137756275 0.139733602 0.145899296 0.152531795 0.155786307 0.165937873 0.170598852 0.173498485 0.177264408 0.179853399 0.193253360 0.202409170 0.210068202 0.213219237 0.218184873 0.238243744 0.250869788 0.255355608 0.308633901 0.319366800 0.350330402 0.379191694 0.413694542 0.448989929 0.494457756 0.505130429 0.562363335 0.596996890 0.627762710 0.631260970 0.684040482 0.740358650 0.742471620 0.747807243 0.750600521 0.759087942 0.769745812 0.778365894 0.785508218 0.786231695 0.787196812 0.799045956 0.805935529 0.815092844 0.819016922 0.826055348 0.844111883 0.850094892 0.863512046 0.871104157 0.895962496 0.897932647 0.898551089 0.903995435 0.910650868 0.912203731 0.923194846 0.980316608 1.348792915 1.478439341</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="-0.73961121" y3="2.00566169" z3="4.98521591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.94477423" y3="2.73311548" z3="4.17678214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.2108687" y3="2.29842585" z3="5.46851068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.54831535" y3="2.11000941" z3="5.73016488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66016334" y3="0.58352717" z3="4.43053059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45034175" y3="-0.12142394" z3="5.25323681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19821007" y3="0.51077913" z3="3.73332632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.92437685" y3="0.13342377" z3="3.68770681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.77963379" y3="-0.90807501" z3="3.34086398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.0151795" y3="0.75172155" z3="2.77081451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25566637" y3="0.21968261" z3="4.45174744">
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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="-3.48204284" y3="-0.80875943" z3="5.57191261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92369569" y3="-1.27402817" z3="8.83883954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59416908" y3="-2.67235548" z3="7.88705989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71571807" y3="-3.38775975" z3="8.72861333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69244202" y3="-2.0716706" z3="8.11948229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36676379" y3="-3.45768014" z3="6.59556429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16978546" y3="-4.4150469" z3="6.61851375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.15487974" y3="-4.9874311" z3="5.67135429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3048132" y3="-5.16399321" z3="7.42422799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18569867" y3="-3.72882888" z3="6.79597703">
                           <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="a29" x3="1.27404418" y3="-3.25012301" z3="7.78660358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01949936" y3="-4.4482609" z3="6.69799521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.39454605" y3="-1.6516275" z3="5.39620083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.74201405" y3="-0.6724297" z3="6.75922723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8979195" y3="0.02394442" z3="6.79131712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.58015348" y3="2.07675762" z3="9.33017676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48711798" y3="2.68729074" z3="9.51220948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.7016389" y3="2.74043658" z3="9.4457016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.5264538" y3="1.30735998" z3="10.12390977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60751986" y3="1.43306811" z3="7.94256211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.54215626" y3="0.85270639" z3="7.82870362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.62756418" y3="2.22464979" z3="7.1721577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.41272813" y3="0.51503082" z3="7.65403713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.56454075" y3="-0.00773891" z3="6.6908559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33592448" y3="-0.27574772" z3="8.42202085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10180835" y3="1.28305443" z3="7.59473136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9540039" y3="2.2639456" z3="6.87563236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.39248256" y3="1.09481413" z3="8.43498221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7396,2.0057,4.9852;-.9448,2.7331,4.1768;.2109,2.2984,5.4685;-1.5483,2.11,5.7302;-.6602,.5835,4.4305;-.4503,-.1214,5.2532;.1982,.5108,3.7333;-1.9244,.1334,3.6877;-1.7796,-.9081,3.3409;-2.0152,.7517,2.7708;-3.2557,.2197,4.4517;-4.0716,.0391,3.7313;-3.4014,1.2376,4.8604;-3.482,-.8088,5.5719;-2.8107,-1.7258,7.8272;-3.7217,-2.3226,7.6387;-2.9237,-1.274,8.8388;-1.5942,-2.6724,7.8871;-1.7157,-3.3878,8.7286;-.6924,-2.0717,8.1195;-1.3668,-3.4577,6.5956;-1.2485,-2.7379,5.7648;-2.2843,-4.0271,6.3605;-.1698,-4.415,6.6185;-.1549,-4.9874,5.6714;-.3048,-5.164,7.4242;1.1857,-3.7288,6.796;1.3268,-2.9392,6.0354;1.274,-3.2501,7.7866;2.0195,-4.4483,6.698;-4.3945,-1.6516,5.3962;-2.742,-.6724,6.7592;-1.8979,.0239,6.7913;-6.5802,2.0768,9.3302;-7.4871,2.6873,9.5122;-5.7016,2.7404,9.4457;-6.5265,1.3074,10.1239;-6.6075,1.4331,7.9426;-7.5422,.8527,7.8287;-6.6276,2.2246,7.1722;-5.4127,.515,7.654;-5.5645,-.0077,6.6909;-5.3359,-.2757,8.422;-4.1018,1.2831,7.5947;-3.954,2.2639,6.8756;-3.3925,1.0948,8.435;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720900322893</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002604242394 0.000597968705 0.030849344015 0.008512415265</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001595482 -0.000473541 0.000098651 0.000236192 0.000287867 0.000489261 0.000550704 0.000732265 0.001132684 0.001538193 0.001839348 0.002742233 0.003502118 0.004123609 0.005277634 0.005281613 0.005711269 0.006627548 0.007266750 0.008407811 0.009225062 0.010495541 0.012123144 0.013587223 0.018447552 0.019253583 0.020637692 0.024080290 0.026047216 0.033031458 0.033199149 0.033562027 0.034098563 0.034447607 0.036817834 0.043022095 0.044957266 0.046281884 0.048177861 0.049705902 0.049838022 0.051237955 0.052310665 0.052774604 0.052860917 0.054111305 0.057586246 0.058309008 0.059298000 0.061854845 0.069109850 0.072166345 0.073102018 0.075234593 0.076102980 0.077565767 0.078134353 0.081416041 0.082686226 0.090297803 0.096376393 0.098731342 0.100289680 0.103441232 0.108339407 0.111012604 0.112211870 0.113640158 0.116586331 0.130583893 0.133770256 0.136229711 0.137760382 0.139796903 0.145942249 0.152533325 0.155825561 0.165939437 0.170601443 0.173505590 0.177365293 0.179853668 0.193258304 0.202695524 0.210098418 0.213221795 0.218211718 0.238234846 0.251100071 0.255423451 0.308768960 0.319433912 0.350352362 0.379633424 0.413705565 0.448992517 0.494789443 0.505347782 0.562369627 0.596997221 0.628044873 0.631264271 0.684076690 0.740382539 0.742476360 0.747812997 0.750601344 0.759090395 0.769745809 0.778420585 0.785519528 0.786256440 0.787498239 0.799051028 0.805935902 0.815186141 0.819489903 0.826055734 0.844302438 0.850095140 0.863522320 0.871106786 0.895969132 0.897932499 0.898553419 0.904009197 0.910651527 0.912256522 0.923195079 0.980605074 1.348823953 1.479019322</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="-0.73223151" y3="2.00795007" z3="4.98062548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.94015445" y3="2.73671138" z3="4.17411716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22074407" y3="2.29871409" z3="5.45983467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.53691858" y3="2.11266892" z3="5.72955203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.65766622" y3="0.58623799" z3="4.42442645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.4466691" y3="-0.11987474" z3="5.24573868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19813437" y3="0.51256045" z3="3.72430133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.92510381" y3="0.13930749" z3="3.68547108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.78350456" y3="-0.90230563" z3="3.33811022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.01705956" y3="0.75795921" z3="2.76888516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25403063" y3="0.22819606" z3="4.45249537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.07238919" y3="0.05202833" z3="3.73388915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39608229" y3="1.24644335" z3="4.8617356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48648259" y3="-0.79934427" z3="5.57315854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80716441" y3="-1.72879472" z3="7.82262034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72006392" y3="-2.32221358" z3="7.63206379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92191661" y3="-1.2751007" z3="8.83342255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59322706" y3="-2.67779763" z3="7.88729064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71660331" y3="-3.39083991" z3="8.73036427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69095513" y3="-2.07763999" z3="8.11871818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36667679" y3="-3.46551372" z3="6.59740845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25075956" y3="-2.74690202" z3="5.7652901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28401766" y3="-4.03672305" z3="6.3651742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16857642" y3="-4.42124182" z3="6.62110735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.15392068" y3="-4.99580608" z3="5.67532883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30175408" y3="-5.16829526" z3="7.4288433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18610883" y3="-3.73261844" z3="6.79556249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32543283" y3="-2.94478193" z3="6.03283186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27470073" y3="-3.25120441" z3="7.78482201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02080052" y3="-4.45118156" z3="6.69880139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.42539539" y3="-1.62252575" z3="5.40600709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72902309" y3="-0.68002391" z3="6.75148783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88525644" y3="0.01600571" z3="6.78544502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.59598828" y3="2.0807298" z3="9.32318826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50443086" y3="2.68668971" z3="9.49756606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.72271923" y3="2.74844586" z3="9.43540658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.53989484" y3="1.31843723" z3="10.12359628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.61114361" y3="1.42449743" z3="7.94177136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.54019326" y3="0.83477455" z3="7.82710185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.63188643" y3="2.20859545" z3="7.16370815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.40710792" y3="0.51314409" z3="7.67058087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.54944947" y3="-0.02530108" z3="6.71427171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32594464" y3="-0.26643264" z3="8.44909028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.10379641" y3="1.29256406" z3="7.60665678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96427567" y3="2.27354754" z3="6.88783575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37945652" y3="1.09671031" z3="8.43218372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7322,2.008,4.9806;-.9402,2.7367,4.1741;.2207,2.2987,5.4598;-1.5369,2.1127,5.7296;-.6577,.5862,4.4244;-.4467,-.1199,5.2457;.1981,.5126,3.7243;-1.9251,.1393,3.6855;-1.7835,-.9023,3.3381;-2.0171,.758,2.7689;-3.254,.2282,4.4525;-4.0724,.052,3.7339;-3.3961,1.2464,4.8617;-3.4865,-.7993,5.5732;-2.8072,-1.7288,7.8226;-3.7201,-2.3222,7.6321;-2.9219,-1.2751,8.8334;-1.5932,-2.6778,7.8873;-1.7166,-3.3908,8.7304;-.691,-2.0776,8.1187;-1.3667,-3.4655,6.5974;-1.2508,-2.7469,5.7653;-2.284,-4.0367,6.3652;-.1686,-4.4212,6.6211;-.1539,-4.9958,5.6753;-.3018,-5.1683,7.4288;1.1861,-3.7326,6.7956;1.3254,-2.9448,6.0328;1.2747,-3.2512,7.7848;2.0208,-4.4512,6.6988;-4.4254,-1.6225,5.406;-2.729,-.68,6.7515;-1.8853,.016,6.7854;-6.596,2.0807,9.3232;-7.5044,2.6867,9.4976;-5.7227,2.7484,9.4354;-6.5399,1.3184,10.1236;-6.6111,1.4245,7.9418;-7.5402,.8348,7.8271;-6.6319,2.2086,7.1637;-5.4071,.5131,7.6706;-5.5494,-.0253,6.7143;-5.3259,-.2664,8.4491;-4.1038,1.2926,7.6067;-3.9643,2.2735,6.8878;-3.3795,1.0967,8.4322;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720859701391</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007596173109 0.000891797241 0.033599518332 0.008512630617</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001909262 -0.000768012 0.000089658 0.000230717 0.000276659 0.000465472 0.000545222 0.000719305 0.001131402 0.001537509 0.001837526 0.002741869 0.003503242 0.004125086 0.005279995 0.005295035 0.005728808 0.006666708 0.007284074 0.008620932 0.009264761 0.010508357 0.012723972 0.013738261 0.018569658 0.019326786 0.020650557 0.024145660 0.026053322 0.033031675 0.033238874 0.033558222 0.034092281 0.034453374 0.036818631 0.043065180 0.044969947 0.046278717 0.048282342 0.049708248 0.049846875 0.051237998 0.052310640 0.052774840 0.052860264 0.054140039 0.057601585 0.058310943 0.059294824 0.061888895 0.069112799 0.072166508 0.073113905 0.075231608 0.076112745 0.077573409 0.078140629 0.081420482 0.082683242 0.090381069 0.096403747 0.098746670 0.100315170 0.103440536 0.108372591 0.111019547 0.112213270 0.113641788 0.116588466 0.130594495 0.133772399 0.136243941 0.137765689 0.139815546 0.145973654 0.152537664 0.155826032 0.165943419 0.170607288 0.173520533 0.177368854 0.179853390 0.193269804 0.202755549 0.210154372 0.213221298 0.218245720 0.238257431 0.251058130 0.255412682 0.308932035 0.319610611 0.350418109 0.379614270 0.413708652 0.449019987 0.494795707 0.505361623 0.562401654 0.597000114 0.628034789 0.631265820 0.684151122 0.740380516 0.742480470 0.747821892 0.750601959 0.759093284 0.769746323 0.778428380 0.785521991 0.786264107 0.787490478 0.799055609 0.805936357 0.815213882 0.819530300 0.826065442 0.844312830 0.850095031 0.863543205 0.871111553 0.895973383 0.897932009 0.898556730 0.904034961 0.910653562 0.912265393 0.923196938 0.981318562 1.348902144 1.480977845</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="-0.72445963" y3="2.00979358" z3="4.97608528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.93514331" y3="2.73933526" z3="4.17092679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23210251" y3="2.29813443" z3="5.44996965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.52474146" y3="2.11594299" z3="5.72972193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.65670525" y3="0.58815499" z3="4.41869051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.4449129" y3="-0.11919593" z3="5.23879279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19648902" y3="0.51214673" z3="3.71551513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.92830356" y3="0.14629527" z3="3.68344934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.79176634" y3="-0.89583535" z3="3.3349518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.02055392" y3="0.76608396" z3="2.76760384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25477286" y3="0.23944654" z3="4.45519789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.07598583" y3="0.06823764" z3="3.73858574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3912818" y3="1.25697236" z3="4.86798635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48343896" y3="-0.79179357" z3="5.57252415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80817761" y3="-1.72425426" z3="7.82060978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72147593" y3="-2.31715709" z3="7.63111426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92203115" y3="-1.27042798" z3="8.83148425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59483364" y3="-2.67370391" z3="7.8852283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71725153" y3="-3.38404282" z3="8.73082912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69179447" y3="-2.07334754" z3="8.11332725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37068872" y3="-3.46607478" z3="6.59768503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25544849" y3="-2.75078996" z3="5.76254874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28856143" y3="-4.0376917" z3="6.36887504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17353668" y3="-4.42284666" z3="6.62368061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.16074563" y3="-5.00131835" z3="5.68019226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3067823" y3="-5.16642785" z3="7.43462124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18216436" y3="-3.73526805" z3="6.79382732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3216503" y3="-2.95057379" z3="6.02786476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27253627" y3="-3.25016537" z3="7.78117001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01574603" y3="-4.45535157" z3="6.69880316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.40797973" y3="-1.61959446" z3="5.40162413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73092583" y3="-0.67471572" z3="6.75033033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88404464" y3="0.0185755" z3="6.78338908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.60673195" y3="2.08407675" z3="9.31320977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51687414" y3="2.69024487" z3="9.47354286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.73570672" y3="2.75274215" z3="9.42393459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.5567172" y3="1.33219022" z3="10.12290742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60867467" y3="1.41199959" z3="7.93924009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.53535566" y3="0.81951902" z3="7.82322371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.6227154" y3="2.1861468" z3="7.15149126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.40024947" y3="0.50069465" z3="7.68999277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.53555683" y3="-0.05459926" z3="6.74122936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31957373" y3="-0.2657142" z3="8.48268979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09853475" y3="1.28271519" z3="7.61836622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96602436" y3="2.26673125" z3="6.90247114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36559883" y3="1.08516666" z3="8.43838338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7245,2.0098,4.9761;-.9351,2.7393,4.1709;.2321,2.2981,5.45;-1.5247,2.1159,5.7297;-.6567,.5882,4.4187;-.4449,-.1192,5.2388;.1965,.5121,3.7155;-1.9283,.1463,3.6834;-1.7918,-.8958,3.335;-2.0206,.7661,2.7676;-3.2548,.2394,4.4552;-4.076,.0682,3.7386;-3.3913,1.257,4.868;-3.4834,-.7918,5.5725;-2.8082,-1.7243,7.8206;-3.7215,-2.3172,7.6311;-2.922,-1.2704,8.8315;-1.5948,-2.6737,7.8852;-1.7173,-3.384,8.7308;-.6918,-2.0733,8.1133;-1.3707,-3.4661,6.5977;-1.2554,-2.7508,5.7625;-2.2886,-4.0377,6.3689;-.1735,-4.4228,6.6237;-.1607,-5.0013,5.6802;-.3068,-5.1664,7.4346;1.1822,-3.7353,6.7938;1.3217,-2.9506,6.0279;1.2725,-3.2502,7.7812;2.0157,-4.4554,6.6988;-4.408,-1.6196,5.4016;-2.7309,-.6747,6.7503;-1.884,.0186,6.7834;-6.6067,2.0841,9.3132;-7.5169,2.6902,9.4735;-5.7357,2.7527,9.4239;-6.5567,1.3322,10.1229;-6.6087,1.412,7.9392;-7.5354,.8195,7.8232;-6.6227,2.1861,7.1515;-5.4002,.5007,7.69;-5.5356,-.0546,6.7412;-5.3196,-.2657,8.4827;-4.0985,1.2827,7.6184;-3.966,2.2667,6.9025;-3.3656,1.0852,8.4384;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720965886715</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010585233296 0.001237864780 0.027509045422 0.008512619029</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.002377664 -0.001741944 0.000084965 0.000231940 0.000287149 0.000449861 0.000542922 0.000748972 0.001133312 0.001542903 0.001851280 0.002741735 0.003506477 0.004134484 0.005279026 0.005287358 0.005738709 0.006660572 0.007288121 0.008731409 0.009257151 0.010506706 0.012973637 0.014658965 0.018745840 0.019606881 0.020676744 0.024291954 0.026087723 0.033031871 0.033238063 0.033582304 0.034205936 0.034452044 0.036820150 0.043186195 0.045065667 0.046319859 0.048384583 0.049713521 0.049868649 0.051237853 0.052310620 0.052775767 0.052872667 0.054199727 0.057614908 0.058313827 0.059315713 0.061976341 0.069120328 0.072175662 0.073115253 0.075230410 0.076134399 0.077580179 0.078146728 0.081423992 0.082683086 0.090511033 0.096462660 0.098772319 0.100371573 0.103444618 0.108448928 0.111020928 0.112255004 0.113644093 0.116595022 0.130605434 0.133779983 0.136239772 0.137769296 0.139814735 0.145990571 0.152582047 0.155923328 0.165959069 0.170622715 0.173559066 0.177368273 0.179855305 0.193286648 0.202847997 0.210536349 0.213224861 0.218626153 0.238268850 0.251048100 0.255418856 0.309192521 0.319943105 0.350564980 0.379742827 0.413741308 0.449090019 0.494800940 0.505361183 0.562486498 0.597007833 0.628079635 0.631267828 0.684319118 0.740539850 0.742480277 0.747837993 0.750603439 0.759101100 0.769748406 0.778616588 0.785525871 0.786277070 0.787501478 0.799063506 0.805937159 0.815250087 0.819537683 0.826091986 0.844375092 0.850096142 0.863587818 0.871121150 0.896025831 0.897937145 0.898576902 0.904097613 0.910662656 0.912263810 0.923201133 0.982925407 1.348974688 1.485512817</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="-0.73090065" y3="2.00853777" z3="4.97799241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.93940672" y3="2.73550336" z3="4.1699554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22330257" y3="2.29972699" z3="5.45484151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.53463904" y3="2.11526816" z3="5.72796811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.65827256" y3="0.58567127" z3="4.42436163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44870801" y3="-0.1193292" z3="5.24709425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19776447" y3="0.50922806" z3="3.72480142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.92605124" y3="0.13995556" z3="3.68517552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.7864236" y3="-0.90229082" z3="3.3383228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.01708247" y3="0.75840664" z3="2.76836933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25441757" y3="0.23083422" z3="4.45323962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.07388006" y3="0.05684653" z3="3.73516211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39418271" y3="1.24781746" z3="4.86653608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48177601" y3="-0.79996413" z3="5.57057993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81263454" y3="-1.72065752" z3="7.82517785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72442435" y3="-2.31610838" z3="7.63585218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92597783" y3="-1.26905275" z3="8.83691044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.5967215" y3="-2.66700959" z3="7.88517166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71622095" y3="-3.3792528" z3="8.72951461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69483863" y3="-2.0649141" z3="8.11302775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37198428" y3="-3.45713627" z3="6.59617344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25460424" y3="-2.74109019" z3="5.76193932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.29013498" y3="-4.02740087" z3="6.36494102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17557867" y3="-4.41513199" z3="6.6225917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.16179852" y3="-4.9923195" z3="5.67833988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31086368" y3="-5.15978841" z3="7.43224254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18076187" y3="-3.72950384" z3="6.7960616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32246619" y3="-2.94345599" z3="6.03190874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27051507" y3="-3.2466226" z3="7.78454152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01352858" y3="-4.45049925" z3="6.70065858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.39957152" y3="-1.63835136" z3="5.39569216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.74048243" y3="-0.66747803" z3="6.75774975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89407222" y3="0.02591265" z3="6.78954519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.58987396" y3="2.07570404" z3="9.32087416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49201954" y3="2.68968107" z3="9.4918092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.71138035" y3="2.73310857" z3="9.43583859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.54561008" y3="1.31455513" z3="10.12173767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.6033966" y3="1.41998002" z3="7.93971239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.53634003" y3="0.83774254" z3="7.82142998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.61367881" y3="2.20311469" z3="7.1612773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.4049693" y3="0.50034037" z3="7.67306357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.55142299" y3="-0.03946018" z3="6.7184832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32977698" y3="-0.27674009" z3="8.45518075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09498934" y3="1.27034753" z3="7.60596304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95449143" y3="2.25443182" z3="6.88914307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37870917" y3="1.08129965" z3="8.44093524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7309,2.0085,4.978;-.9394,2.7355,4.17;.2233,2.2997,5.4548;-1.5346,2.1153,5.728;-.6583,.5857,4.4244;-.4487,-.1193,5.2471;.1978,.5092,3.7248;-1.9261,.14,3.6852;-1.7864,-.9023,3.3383;-2.0171,.7584,2.7684;-3.2544,.2308,4.4532;-4.0739,.0568,3.7352;-3.3942,1.2478,4.8665;-3.4818,-.8,5.5706;-2.8126,-1.7207,7.8252;-3.7244,-2.3161,7.6359;-2.926,-1.2691,8.8369;-1.5967,-2.667,7.8852;-1.7162,-3.3793,8.7295;-.6948,-2.0649,8.113;-1.372,-3.4571,6.5962;-1.2546,-2.7411,5.7619;-2.2901,-4.0274,6.3649;-.1756,-4.4151,6.6226;-.1618,-4.9923,5.6783;-.3109,-5.1598,7.4322;1.1808,-3.7295,6.7961;1.3225,-2.9435,6.0319;1.2705,-3.2466,7.7845;2.0135,-4.4505,6.7007;-4.3996,-1.6384,5.3957;-2.7405,-.6675,6.7577;-1.8941,.0259,6.7895;-6.5899,2.0757,9.3209;-7.492,2.6897,9.4918;-5.7114,2.7331,9.4358;-6.5456,1.3146,10.1217;-6.6034,1.42,7.9397;-7.5363,.8377,7.8214;-6.6137,2.2031,7.1613;-5.405,.5003,7.6731;-5.5514,-.0395,6.7185;-5.3298,-.2767,8.4552;-4.095,1.2703,7.606;-3.9545,2.2544,6.8891;-3.3787,1.0813,8.4409;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721043611644</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001798694422 0.000347593148 0.028496761360 0.008512466204</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.002448612 -0.000847707 0.000073476 0.000222880 0.000261186 0.000493132 0.000551562 0.000823150 0.001136527 0.001568483 0.001897455 0.002741862 0.003518239 0.004162467 0.005278409 0.005284269 0.005730131 0.006670590 0.007285872 0.008689489 0.009250883 0.010511088 0.012864532 0.014481254 0.018701933 0.019567232 0.020667032 0.024263460 0.026099727 0.033032074 0.033233223 0.033612520 0.034298777 0.034452441 0.036823926 0.043183627 0.045089666 0.046360214 0.048357338 0.049713011 0.049864817 0.051238033 0.052311297 0.052776108 0.052879658 0.054205442 0.057614257 0.058313761 0.059319131 0.061974838 0.069120260 0.072178084 0.073116680 0.075237190 0.076133874 0.077585226 0.078146781 0.081437886 0.082720731 0.090522439 0.096462483 0.098779028 0.100368948 0.103444611 0.108452664 0.111020251 0.112267744 0.113643964 0.116595275 0.130604546 0.133786706 0.136239174 0.137768919 0.139829194 0.145987765 0.152584877 0.155923140 0.165960216 0.170626139 0.173562009 0.177404001 0.179855415 0.193290172 0.202893759 0.210621566 0.213233848 0.218633703 0.238329487 0.251143137 0.255452583 0.309187642 0.319934722 0.350566339 0.380000500 0.413765976 0.449091453 0.494918193 0.505405282 0.562500082 0.597010299 0.628122313 0.631268003 0.684326619 0.740579269 0.742481424 0.747840789 0.750603490 0.759101101 0.769748707 0.778732535 0.785526498 0.786277166 0.787682147 0.799064647 0.805937735 0.815250242 0.819603697 0.826093106 0.844460974 0.850096426 0.863589258 0.871121477 0.896030170 0.897937843 0.898577880 0.904102371 0.910666416 0.912270766 0.923202004 0.983005817 1.348987389 1.485663682</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="-0.73761141" y3="2.00694032" z3="4.98027047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.94375674" y3="2.73147764" z3="4.16946437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.21392174" y3="2.3009356" z3="5.46053528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.54484893" y3="2.11441692" z3="5.72628432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.65995284" y3="0.58279164" z3="4.43050134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45220645" y3="-0.1197522" z3="5.25591176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19901215" y3="0.50615482" z3="3.73453438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.92395758" y3="0.13280056" z3="3.68734444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.78061155" y3="-0.90950341" z3="3.34246618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.01346037" y3="0.74971313" z3="2.76943412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25507277" y3="0.22164559" z3="4.4510909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.0715645" y3="0.0439338" z3="3.73072494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39795954" y3="1.23859959" z3="4.8627179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47995217" y3="-0.80895504" z3="5.56862101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81703786" y3="-1.71855041" z3="7.82864915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72692823" y3="-2.31701874" z3="7.64009948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92986272" y3="-1.26862643" z3="8.84107489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59858345" y3="-2.66229751" z3="7.88524862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71618793" y3="-3.37673649" z3="8.72806398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69764359" y3="-2.05914518" z3="8.11408366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37245891" y3="-3.44968735" z3="6.59475074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25315198" y3="-2.73220993" z3="5.76214894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.29046429" y3="-4.01867312" z3="6.3606552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17659682" y3="-4.40846467" z3="6.62084944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.16164399" y3="-4.98338736" z3="5.67529989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31368733" y3="-5.15499754" z3="7.42840414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.17999629" y3="-3.72435916" z3="6.79820975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32349508" y3="-2.93645709" z3="6.03631768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26859194" y3="-3.24414343" z3="7.78807479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01239804" y3="-4.44570239" z3="6.7022079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37970459" y3="-1.66245797" z3="5.3866677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.75142115" y3="-0.66239359" z3="6.76326001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.90650803" y3="0.0328198" z3="6.79460569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.57353559" y3="2.06866849" z3="9.3304009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47369319" y3="2.68612959" z3="9.51191537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.69000944" y3="2.7218884" z3="9.45031385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.52946714" y3="1.29679386" z3="10.12181949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.59993115" y3="1.42948233" z3="7.94122317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.53833441" y3="0.85576262" z3="7.82119316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.60957903" y3="2.22290373" z3="7.17250632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.41041839" y3="0.50365329" z3="7.65582114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.56671963" y3="-0.02084366" z3="6.69447379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33793784" y3="-0.28499134" z3="8.42668399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09439073" y3="1.264821" z3="7.59450725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94515905" y3="2.2476735" z3="6.87673427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38937275" y3="1.07980402" z3="8.44172247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7376,2.0069,4.9803;-.9438,2.7315,4.1695;.2139,2.3009,5.4605;-1.5448,2.1144,5.7263;-.66,.5828,4.4305;-.4522,-.1198,5.2559;.199,.5062,3.7345;-1.924,.1328,3.6873;-1.7806,-.9095,3.3425;-2.0135,.7497,2.7694;-3.2551,.2216,4.4511;-4.0716,.0439,3.7307;-3.398,1.2386,4.8627;-3.48,-.809,5.5686;-2.817,-1.7186,7.8286;-3.7269,-2.317,7.6401;-2.9299,-1.2686,8.8411;-1.5986,-2.6623,7.8852;-1.7162,-3.3767,8.7281;-.6976,-2.0591,8.1141;-1.3725,-3.4497,6.5948;-1.2532,-2.7322,5.7621;-2.2905,-4.0187,6.3607;-.1766,-4.4085,6.6208;-.1616,-4.9834,5.6753;-.3137,-5.155,7.4284;1.18,-3.7244,6.7982;1.3235,-2.9365,6.0363;1.2686,-3.2441,7.7881;2.0124,-4.4457,6.7022;-4.3797,-1.6625,5.3867;-2.7514,-.6624,6.7633;-1.9065,.0328,6.7946;-6.5735,2.0687,9.3304;-7.4737,2.6861,9.5119;-5.69,2.7219,9.4503;-6.5295,1.2968,10.1218;-6.5999,1.4295,7.9412;-7.5383,.8558,7.8212;-6.6096,2.2229,7.1725;-5.4104,.5037,7.6558;-5.5667,-.0208,6.6945;-5.3379,-.285,8.4267;-4.0944,1.2648,7.5945;-3.9452,2.2477,6.8767;-3.3894,1.0798,8.4417;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721064751089</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003895459153 0.000540743974 0.027505345268 0.008512544482</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001495515 -0.000141512 0.000090755 0.000236546 0.000306894 0.000509624 0.000572027 0.000770591 0.001130840 0.001582644 0.001845234 0.002741696 0.003515920 0.004163954 0.005281714 0.005297060 0.005726947 0.006682661 0.007295175 0.008694954 0.009296935 0.010512657 0.012914227 0.014369172 0.018713905 0.019529012 0.020668952 0.024267784 0.026105642 0.033032488 0.033284176 0.033610549 0.034250796 0.034453548 0.036841262 0.043171602 0.045071029 0.046343534 0.048388607 0.049712787 0.049868079 0.051238007 0.052311621 0.052777617 0.052878601 0.054202976 0.057615207 0.058313674 0.059324359 0.061979278 0.069121606 0.072180118 0.073117537 0.075245071 0.076133545 0.077588206 0.078153614 0.081453193 0.082740721 0.090533232 0.096463145 0.098779135 0.100376001 0.103455711 0.108452820 0.111024114 0.112258941 0.113644461 0.116595419 0.130611361 0.133785043 0.136246233 0.137770417 0.139846287 0.146000311 0.152596274 0.155958440 0.165960425 0.170626670 0.173566076 0.177431572 0.179858676 0.193291887 0.202998151 0.210600119 0.213234401 0.218720854 0.238366302 0.251181379 0.255457082 0.309237344 0.320002640 0.350580832 0.380006189 0.413762020 0.449094403 0.494942704 0.505429582 0.562502428 0.597010319 0.628133654 0.631268759 0.684346022 0.740652876 0.742483386 0.747842052 0.750603966 0.759102678 0.769749075 0.778751192 0.785527497 0.786281384 0.787721574 0.799065627 0.805937748 0.815267516 0.819654512 0.826094272 0.844467841 0.850096746 0.863595751 0.871122924 0.896038025 0.897939997 0.898582598 0.904109495 0.910666512 0.912272586 0.923203475 0.983227493 1.348998716 1.486619028</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="-0.73267228" y3="2.00923308" z3="4.97791672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.94104446" y3="2.73561507" z3="4.16937454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22031598" y3="2.30185981" z3="5.4559773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.5374041" y3="2.11535499" z3="5.72665049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.65758192" y3="0.58618474" z3="4.42528636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44803566" y3="-0.11803118" z3="5.2486607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19929929" y3="0.51046054" z3="3.72677921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.92389106" y3="0.13827258" z3="3.68502841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.78268156" y3="-0.90431248" z3="3.34014071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.01396784" y3="0.75518176" z3="2.76709292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25362489" y3="0.22916557" z3="4.45061285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.07156792" y3="0.05423976" z3="3.73128931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39450761" y3="1.24660807" z3="4.86205957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48305333" y3="-0.8006107" z3="5.56874636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81333522" y3="-1.72247509" z3="7.82274651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72515818" y3="-2.31753258" z3="7.63241285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92805023" y3="-1.27008237" z3="8.83402614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59792598" y3="-2.66944853" z3="7.88522729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71895663" y3="-3.38190221" z3="8.72920858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69619937" y3="-2.06773394" z3="8.11465943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37162978" y3="-3.45883204" z3="6.59617174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2539396" y3="-2.74200023" z3="5.76276858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28928722" y3="-4.02927216" z3="6.36378248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17471509" y3="-4.41603751" z3="6.62289619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.15964989" y3="-4.99245207" z3="5.67824556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31009982" y3="-5.16135806" z3="7.43185434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18076915" y3="-3.72922781" z3="6.79805455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32210195" y3="-2.94228094" z3="6.03478969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26918284" y3="-3.24712783" z3="7.78698633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01441549" y3="-4.44917906" z3="6.70268523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.4034999" y3="-1.63680119" z3="5.39456116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73886453" y3="-0.67066528" z3="6.75409099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89287008" y3="0.0229869" z3="6.78654169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.58899123" y3="2.07457888" z3="9.32507535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49540844" y3="2.68483878" z3="9.49723097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.71241018" y3="2.73730806" z3="9.44150481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.54059868" y3="1.31138882" z3="10.12424339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60369372" y3="1.42108781" z3="7.94267942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.53580682" y3="0.83708282" z3="7.8250403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.61766115" y3="2.20601252" z3="7.16572106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.40429691" y3="0.50424659" z3="7.6727002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.55151231" y3="-0.03567019" z3="6.71810812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32541889" y3="-0.27329095" z3="8.45418933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09644451" y3="1.2775404" z3="7.60371044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95751067" y3="2.26000311" z3="6.88494422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37608582" y3="1.08752999" z3="8.43541586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7327,2.0092,4.9779;-.941,2.7356,4.1694;.2203,2.3019,5.456;-1.5374,2.1154,5.7267;-.6576,.5862,4.4253;-.448,-.118,5.2487;.1993,.5105,3.7268;-1.9239,.1383,3.685;-1.7827,-.9043,3.3401;-2.014,.7552,2.7671;-3.2536,.2292,4.4506;-4.0716,.0542,3.7313;-3.3945,1.2466,4.8621;-3.4831,-.8006,5.5687;-2.8133,-1.7225,7.8227;-3.7252,-2.3175,7.6324;-2.9281,-1.2701,8.834;-1.5979,-2.6694,7.8852;-1.719,-3.3819,8.7292;-.6962,-2.0677,8.1147;-1.3716,-3.4588,6.5962;-1.2539,-2.742,5.7628;-2.2893,-4.0293,6.3638;-.1747,-4.416,6.6229;-.1596,-4.9925,5.6782;-.3101,-5.1614,7.4319;1.1808,-3.7292,6.7981;1.3221,-2.9423,6.0348;1.2692,-3.2471,7.787;2.0144,-4.4492,6.7027;-4.4035,-1.6368,5.3946;-2.7389,-.6707,6.7541;-1.8929,.023,6.7865;-6.589,2.0746,9.3251;-7.4954,2.6848,9.4972;-5.7124,2.7373,9.4415;-6.5406,1.3114,10.1242;-6.6037,1.4211,7.9427;-7.5358,.8371,7.825;-6.6177,2.206,7.1657;-5.4043,.5042,7.6727;-5.5515,-.0357,6.7181;-5.3254,-.2733,8.4542;-4.0964,1.2775,7.6037;-3.9575,2.26,6.8849;-3.3761,1.0875,8.4354;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720996332935</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002096508744 0.000256753340 0.023018837422 0.008512542641</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001570377 -0.000704581 0.000078447 0.000193749 0.000365882 0.000502192 0.000591154 0.000945568 0.001149327 0.001511347 0.001927286 0.002736071 0.003517479 0.004185116 0.005282072 0.005418954 0.005707084 0.006688197 0.007299797 0.008722821 0.009259899 0.010571615 0.013085050 0.014459603 0.018755947 0.019586669 0.020676873 0.024301075 0.026111662 0.033032860 0.033289960 0.033637055 0.034309865 0.034484985 0.036860332 0.043191227 0.045061373 0.046354046 0.048520294 0.049713819 0.049892536 0.051240691 0.052313723 0.052783957 0.052893823 0.054213093 0.057633274 0.058319549 0.059322043 0.061986463 0.069123702 0.072179937 0.073120290 0.075285577 0.076138877 0.077599390 0.078160381 0.081498027 0.082793547 0.090576993 0.096478208 0.098783303 0.100386151 0.103455424 0.108466873 0.111033031 0.112267060 0.113645236 0.116596849 0.130625328 0.133772981 0.136243371 0.137773327 0.139976946 0.146017634 0.152588664 0.155966189 0.165960761 0.170623722 0.173564179 0.177481289 0.179859218 0.193298437 0.203106084 0.210576953 0.213248114 0.218776927 0.238596335 0.251472014 0.255481420 0.309297967 0.320134503 0.350608270 0.379903598 0.413761093 0.449117717 0.495217307 0.505617790 0.562515045 0.597012281 0.628125316 0.631270509 0.684375604 0.740689527 0.742489964 0.747844897 0.750604110 0.759104148 0.769749948 0.778773224 0.785528162 0.786284359 0.787975934 0.799067068 0.805937995 0.815285750 0.820128609 0.826102757 0.844518830 0.850096686 0.863604497 0.871127639 0.896039677 0.897939867 0.898587454 0.904118113 0.910677256 0.912299993 0.923216422 0.983494276 1.349388173 1.487313802</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="-0.73206212" y3="2.0156939" z3="4.96764063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.94863241" y3="2.73880542" z3="4.15793925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22299765" y3="2.31387605" z3="5.43915652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.53293754" y3="2.12051473" z3="5.72130615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.65451811" y3="0.59125032" z3="4.41878935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44118432" y3="-0.10994494" z3="5.24379341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.20119079" y3="0.51582138" z3="3.71847835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.92141472" y3="0.13786797" z3="3.68213086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.77982119" y3="-0.90703412" z3="3.34417743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.01127154" y3="0.74847671" z3="2.75986781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25182931" y3="0.23371251" z3="4.44660367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.06977197" y3="0.06026506" z3="3.72667135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39054326" y3="1.25273884" z3="4.8553501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4876223" y3="-0.79367908" z3="5.56634407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.81429546" y3="-1.72899084" z3="7.81413716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72686606" y3="-2.32137266" z3="7.61903751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.93340598" y3="-1.27607186" z3="8.82482667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.60133908" y3="-2.67867191" z3="7.88478084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.72727846" y3="-3.38823202" z3="8.73052761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69949101" y3="-2.07795982" z3="8.11614455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37077542" y3="-3.47258767" z3="6.59916259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2560477" y3="-2.7581371" z3="5.76286624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28583071" y3="-4.04884277" z3="6.36881717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16956947" y3="-4.42457658" z3="6.63075837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.15091743" y3="-5.0043418" z3="5.68801905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30240225" y3="-5.16786546" z3="7.44231112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18291661" y3="-3.73104932" z3="6.80505693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32060608" y3="-2.94431852" z3="6.04072586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.26934574" y3="-3.24730971" z3="7.79345327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01991722" y3="-4.44726137" z3="6.71066361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.42344463" y3="-1.6155187" z3="5.39723882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73130069" y3="-0.67921141" z3="6.74434818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88297532" y3="0.01189089" z3="6.77833981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.60150739" y3="2.06593028" z3="9.33652438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50593409" y3="2.67531279" z3="9.50940762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.72544143" y3="2.72372212" z3="9.46452365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.56041626" y3="1.29676853" z3="10.12916772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60519319" y3="1.425207" z3="7.94796741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.53345094" y3="0.83852735" z3="7.82051037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.61796595" y3="2.21525931" z3="7.17766288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.39947541" y3="0.51738167" z3="7.67673302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.54103518" y3="-0.02297565" z3="6.72210143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31550578" y3="-0.25921746" z3="8.45667425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09746252" y3="1.29721681" z3="7.60567703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96230987" y3="2.27785045" z3="6.88620734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3676964" y3="1.10153689" z3="8.42526684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7321,2.0157,4.9676;-.9486,2.7388,4.1579;.223,2.3139,5.4392;-1.5329,2.1205,5.7213;-.6545,.5913,4.4188;-.4412,-.1099,5.2438;.2012,.5158,3.7185;-1.9214,.1379,3.6821;-1.7798,-.907,3.3442;-2.0113,.7485,2.7599;-3.2518,.2337,4.4466;-4.0698,.0603,3.7267;-3.3905,1.2527,4.8554;-3.4876,-.7937,5.5663;-2.8143,-1.729,7.8141;-3.7269,-2.3214,7.619;-2.9334,-1.2761,8.8248;-1.6013,-2.6787,7.8848;-1.7273,-3.3882,8.7305;-.6995,-2.078,8.1161;-1.3708,-3.4726,6.5992;-1.256,-2.7581,5.7629;-2.2858,-4.0488,6.3688;-.1696,-4.4246,6.6308;-.1509,-5.0043,5.688;-.3024,-5.1679,7.4423;1.1829,-3.731,6.8051;1.3206,-2.9443,6.0407;1.2693,-3.2473,7.7935;2.0199,-4.4473,6.7107;-4.4234,-1.6155,5.3972;-2.7313,-.6792,6.7443;-1.883,.0119,6.7783;-6.6015,2.0659,9.3365;-7.5059,2.6753,9.5094;-5.7254,2.7237,9.4645;-6.5604,1.2968,10.1292;-6.6052,1.4252,7.948;-7.5335,.8385,7.8205;-6.618,2.2153,7.1777;-5.3995,.5174,7.6767;-5.541,-.023,6.7221;-5.3155,-.2592,8.4567;-4.0975,1.2972,7.6057;-3.9623,2.2779,6.8862;-3.3677,1.1015,8.4253;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720832775521</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002502558864 0.000456215505 0.023582718822 0.008513001875</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001062549 -0.000790389 0.000142482 0.000202122 0.000312017 0.000427438 0.000561838 0.000838707 0.001132151 0.001434072 0.001898597 0.002741432 0.003516332 0.004192617 0.005282353 0.005454513 0.005713452 0.006691726 0.007318255 0.008746159 0.009268479 0.010587828 0.013103419 0.014483238 0.018762845 0.019614656 0.020691194 0.024314857 0.026116031 0.033032788 0.033313329 0.033649097 0.034374841 0.034495305 0.036900902 0.043209550 0.045074589 0.046393427 0.048528615 0.049714598 0.049895915 0.051241758 0.052313990 0.052784316 0.052900708 0.054231637 0.057636477 0.058320405 0.059320351 0.062005711 0.069124318 0.072179692 0.073164779 0.075298262 0.076138487 0.077613419 0.078166617 0.081509644 0.082907438 0.090647678 0.096490327 0.098795475 0.100387610 0.103455595 0.108472524 0.111033804 0.112280722 0.113645144 0.116597044 0.130627683 0.133773073 0.136245262 0.137773597 0.140000179 0.146032605 0.152591580 0.155983113 0.165960275 0.170630661 0.173564399 0.177486733 0.179863429 0.193310576 0.203228274 0.210673019 0.213269249 0.218838420 0.238684452 0.251982588 0.255523153 0.309335686 0.320172506 0.350624020 0.379987972 0.413765329 0.449123461 0.495334349 0.505683629 0.562539120 0.597021783 0.628155316 0.631270655 0.684380010 0.740697716 0.742490603 0.747849022 0.750604902 0.759105414 0.769750217 0.778821656 0.785533138 0.786288715 0.788512751 0.799067008 0.805941875 0.815289641 0.820292341 0.826103158 0.844528229 0.850096653 0.863604504 0.871127441 0.896042416 0.897939941 0.898589440 0.904118623 0.910679769 0.912328536 0.923218202 0.983555736 1.349436162 1.487583900</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="-0.72905501" y3="2.00686937" z3="4.97734471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.94083798" y3="2.73419132" z3="4.1703882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22697857" y3="2.29794395" z3="5.45080002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.52988988" y3="2.11333037" z3="5.73053394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.65862482" y3="0.58412436" z3="4.42306871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44737476" y3="-0.12113017" z3="5.24513243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1957225" y3="0.50749678" z3="3.72136266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.92847748" y3="0.13908471" z3="3.68674252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.79066263" y3="-0.90388399" z3="3.341351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.01974894" y3="0.75618924" z3="2.76902874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2560075" y3="0.23311363" z3="4.45621893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.07651947" y3="0.06125123" z3="3.7388722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39285423" y3="1.25085575" z3="4.86855994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48587388" y3="-0.79732371" z3="5.57392508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.809734" y3="-1.72709719" z3="7.82340311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.72152299" y3="-2.32194685" z3="7.63262829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.92438587" y3="-1.2756489" z3="8.83516769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59409893" y3="-2.67378324" z3="7.88545263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.71385121" y3="-3.38533083" z3="8.73025956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.69235598" y3="-2.07155828" z3="8.11328341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36889351" y3="-3.46452635" z3="6.59701476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25519771" y3="-2.74844973" z3="5.76219928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28573719" y3="-4.03799103" z3="6.36786273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.16947879" y3="-4.4188488" z3="6.62225756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.15555937" y3="-4.9967634" z3="5.67844082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30093756" y3="-5.16333807" z3="7.43282142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18508971" y3="-3.72862478" z3="6.79276657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32260001" y3="-2.94228579" z3="6.02800815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27526806" y3="-3.24509441" z3="7.78088834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.02013959" y3="-4.44685902" z3="6.69606522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.41188801" y3="-1.6276951" z3="5.40195676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73508421" y3="-0.67492676" z3="6.75532339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88875185" y3="0.01848462" z3="6.78782666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.59975697" y3="2.07876526" z3="9.32006743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50570393" y3="2.69102936" z3="9.4858249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.72279955" y3="2.73895038" z3="9.44175588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.55913727" y3="1.31701188" z3="10.12033643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60588379" y3="1.42481792" z3="7.93760506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.5370604" y3="0.84147735" z3="7.81462184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.61464965" y3="2.20873968" z3="7.16040118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.40497942" y3="0.50855165" z3="7.6746251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.54564403" y3="-0.03158058" z3="6.71945674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33036671" y3="-0.26814956" z3="8.45611488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09768867" y3="1.28131078" z3="7.61209655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95542143" y3="2.26502964" z3="6.89706146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37727168" y3="1.08467354" z3="8.44096536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7291,2.0069,4.9773;-.9408,2.7342,4.1704;.227,2.2979,5.4508;-1.5299,2.1133,5.7305;-.6586,.5841,4.4231;-.4474,-.1211,5.2451;.1957,.5075,3.7214;-1.9285,.1391,3.6867;-1.7907,-.9039,3.3414;-2.0197,.7562,2.769;-3.256,.2331,4.4562;-4.0765,.0613,3.7389;-3.3929,1.2509,4.8686;-3.4859,-.7973,5.5739;-2.8097,-1.7271,7.8234;-3.7215,-2.3219,7.6326;-2.9244,-1.2756,8.8352;-1.5941,-2.6738,7.8855;-1.7139,-3.3853,8.7303;-.6924,-2.0716,8.1133;-1.3689,-3.4645,6.597;-1.2552,-2.7484,5.7622;-2.2857,-4.038,6.3679;-.1695,-4.4188,6.6223;-.1556,-4.9968,5.6784;-.3009,-5.1633,7.4328;1.1851,-3.7286,6.7928;1.3226,-2.9423,6.028;1.2753,-3.2451,7.7809;2.0201,-4.4469,6.6961;-4.4119,-1.6277,5.402;-2.7351,-.6749,6.7553;-1.8888,.0185,6.7878;-6.5998,2.0788,9.3201;-7.5057,2.691,9.4858;-5.7228,2.739,9.4418;-6.5591,1.317,10.1203;-6.6059,1.4248,7.9376;-7.5371,.8415,7.8146;-6.6146,2.2087,7.1604;-5.405,.5086,7.6746;-5.5456,-.0316,6.7195;-5.3304,-.2681,8.4561;-4.0977,1.2813,7.6121;-3.9554,2.265,6.8971;-3.3773,1.0847,8.441;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.720961832912</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002054385932 0.000328979332 0.025151327634 0.008512157419</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001886252 -0.000561639 -0.000318317 0.000146609 0.000219299 0.000387698 0.000489739 0.000618018 0.001127022 0.001452423 0.001834353 0.002736300 0.003516910 0.004223976 0.005284249 0.005380131 0.005722897 0.006696457 0.007314133 0.008762638 0.009413638 0.010589524 0.013195299 0.014781044 0.018833623 0.019736737 0.020743644 0.024416659 0.026145031 0.033032984 0.033374790 0.033650903 0.034384222 0.034525370 0.036909778 0.043266001 0.045104875 0.046406788 0.048642466 0.049717629 0.049927941 0.051242444 0.052313955 0.052786941 0.052900881 0.054265623 0.057641400 0.058322842 0.059340454 0.062064821 0.069127578 0.072187689 0.073277728 0.075320013 0.076148232 0.077621757 0.078177609 0.081516751 0.082927925 0.090728610 0.096517728 0.098814753 0.100415573 0.103461512 0.108504597 0.111038742 0.112287163 0.113646867 0.116600703 0.130646433 0.133775941 0.136251180 0.137775583 0.140022782 0.146050168 0.152623796 0.156068775 0.165966907 0.170643470 0.173590906 0.177583878 0.179867709 0.193313807 0.203331065 0.210811158 0.213269760 0.219125594 0.238716633 0.252250907 0.255528164 0.309535016 0.320418030 0.350685513 0.380031437 0.413768233 0.449149089 0.495374738 0.505736187 0.562572577 0.597029887 0.628164589 0.631271634 0.684433448 0.740788809 0.742495646 0.747854461 0.750605850 0.759108478 0.769751255 0.778885398 0.785536832 0.786297730 0.788604549 0.799068627 0.805944029 0.815325935 0.820535440 0.826109453 0.844723545 0.850097168 0.863615559 0.871133698 0.896076576 0.897957411 0.898597982 0.904130874 0.910679766 0.912491915 0.923222172 0.983981278 1.349468355 1.489805835</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="-0.73391382" y3="2.00411098" z3="4.98518874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.9392035" y3="2.73301168" z3="4.17796376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.21971019" y3="2.29270003" z3="5.4649577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.53931875" y3="2.11098865" z3="5.73343758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.6621017" y3="0.58209556" z3="4.42911405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45290055" y3="-0.12437935" z3="5.25080303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19399463" y3="0.50639265" z3="3.72940236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.93009032" y3="0.13793449" z3="3.68910714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.78992638" y3="-0.90310458" z3="3.33901518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.0221158" y3="0.75904992" z3="2.77420228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25822937" y3="0.22590951" z3="4.45815469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.07748714" y3="0.04973148" z3="3.74045127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3993487" y3="1.24265005" z3="4.87113107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48154325" y3="-0.80545551" z3="5.57572391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80873653" y3="-1.7209263" z3="7.83153225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.7195048" y3="-2.31878776" z3="7.64524559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91903191" y3="-1.27050726" z3="8.84405214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59062476" y3="-2.66542109" z3="7.88597592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70693001" y3="-3.37976552" z3="8.72906856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68881791" y3="-2.06284348" z3="8.11293833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36795453" y3="-3.45273212" z3="6.59474899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25016543" y3="-2.7348227" z3="5.76218921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28711242" y3="-4.02090948" z3="6.36271563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17315053" y3="-4.41290559" z3="6.61750895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.16119764" y3="-4.98737802" z3="5.67156011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3091901" y3="-5.15971704" z3="7.42499131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18477427" y3="-3.73074034" z3="6.79195639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3280756" y3="-2.94342139" z3="6.02949523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27605293" y3="-3.25027737" z3="7.78149326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01580968" y3="-4.4534476" z3="6.69458554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.39011081" y3="-1.65215126" z3="5.39841028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.74427403" y3="-0.66573982" z3="6.7652517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.9005822" y3="0.03108781" z3="6.79636312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.58239851" y3="2.07991787" z3="9.31729385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48322112" y3="2.69540636" z3="9.49417274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.70178642" y3="2.73681207" z3="9.42772934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.53398594" y3="1.31708644" z3="10.11684595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60660944" y3="1.42642686" z3="7.93508899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.54227404" y3="0.84744512" z3="7.82086725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.61934046" y3="2.21186915" z3="7.15878563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.41282438" y3="0.50345564" z3="7.65916294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.56159048" y3="-0.02417362" z3="6.69882341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.34277575" y3="-0.28264941" z3="8.43187421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0989664" y3="1.26783565" z3="7.60309235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94940912" y3="2.25229172" z3="6.88835812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.39364115" y3="1.0785031" z3="8.4470582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7339,2.0041,4.9852;-.9392,2.733,4.178;.2197,2.2927,5.465;-1.5393,2.111,5.7334;-.6621,.5821,4.4291;-.4529,-.1244,5.2508;.194,.5064,3.7294;-1.9301,.1379,3.6891;-1.7899,-.9031,3.339;-2.0221,.759,2.7742;-3.2582,.2259,4.4582;-4.0775,.0497,3.7405;-3.3993,1.2427,4.8711;-3.4815,-.8055,5.5757;-2.8087,-1.7209,7.8315;-3.7195,-2.3188,7.6452;-2.919,-1.2705,8.8441;-1.5906,-2.6654,7.886;-1.7069,-3.3798,8.7291;-.6888,-2.0628,8.1129;-1.368,-3.4527,6.5947;-1.2502,-2.7348,5.7622;-2.2871,-4.0209,6.3627;-.1732,-4.4129,6.6175;-.1612,-4.9874,5.6716;-.3092,-5.1597,7.425;1.1848,-3.7307,6.792;1.3281,-2.9434,6.0295;1.2761,-3.2503,7.7815;2.0158,-4.4534,6.6946;-4.3901,-1.6522,5.3984;-2.7443,-.6657,6.7653;-1.9006,.0311,6.7964;-6.5824,2.0799,9.3173;-7.4832,2.6954,9.4942;-5.7018,2.7368,9.4277;-6.534,1.3171,10.1168;-6.6066,1.4264,7.9351;-7.5423,.8474,7.8209;-6.6193,2.2119,7.1588;-5.4128,.5035,7.6592;-5.5616,-.0242,6.6988;-5.3428,-.2826,8.4319;-4.099,1.2678,7.6031;-3.9494,2.2523,6.8884;-3.3936,1.0785,8.4471;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721048677309</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002189665442 0.000342342565 0.031640796525 0.008512779450</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.000737378 -0.000526057 0.000097494 0.000200724 0.000291601 0.000468220 0.000556924 0.000763925 0.001137224 0.001507423 0.001833729 0.002731825 0.003517456 0.004217147 0.005283417 0.005401814 0.005714779 0.006697206 0.007319651 0.008758661 0.009393227 0.010591840 0.013208727 0.014691663 0.018835962 0.019703545 0.020742527 0.024413985 0.026149760 0.033033032 0.033383589 0.033657630 0.034372710 0.034526326 0.036928258 0.043253332 0.045088134 0.046402896 0.048665369 0.049717462 0.049928935 0.051243545 0.052314046 0.052787642 0.052898063 0.054261782 0.057643252 0.058322541 0.059349794 0.062068180 0.069128711 0.072188639 0.073275796 0.075323433 0.076148052 0.077622010 0.078181792 0.081527920 0.082940084 0.090733216 0.096519526 0.098814544 0.100423369 0.103462856 0.108504745 0.111040271 0.112279960 0.113647224 0.116600725 0.130651222 0.133774350 0.136256867 0.137777054 0.140042688 0.146062669 0.152625832 0.156071966 0.165967751 0.170643368 0.173593260 0.177627166 0.179869546 0.193315960 0.203434514 0.210781560 0.213272494 0.219124986 0.238737951 0.252296114 0.255533552 0.309595000 0.320496414 0.350707862 0.380056482 0.413768335 0.449152558 0.495419084 0.505775749 0.562578461 0.597031490 0.628176682 0.631273427 0.684455166 0.740812135 0.742497074 0.747856472 0.750606401 0.759111341 0.769751394 0.778891036 0.785539425 0.786304312 0.788624670 0.799069843 0.805944165 0.815341310 0.820661084 0.826112537 0.844753082 0.850097441 0.863623159 0.871136165 0.896086565 0.897962051 0.898607331 0.904139964 0.910680768 0.912502806 0.923224758 0.984250049 1.349473379 1.490880236</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="-0.72893066" y3="2.00702248" z3="4.98268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.9371978" y3="2.73782181" z3="4.17803978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22653384" y3="2.29409451" z3="5.45926847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.53098912" y3="2.11263478" z3="5.73440458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66031135" y3="0.5861577" z3="4.42350589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44956346" y3="-0.12225068" z3="5.24301384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.19359693" y3="0.51106122" z3="3.72123028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.93085814" y3="0.14493405" z3="3.68639913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.79321654" y3="-0.89604958" z3="3.33536928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.02380216" y3="0.76683547" z3="2.77211888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25706557" y3="0.23454521" z3="4.45816256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.07831311" y3="0.06230155" z3="3.74188017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39539039" y3="1.25112378" z3="4.8726122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48365841" y3="-0.79740698" z3="5.57505268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80622743" y3="-1.723476" z3="7.826058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.71847618" y3="-2.31858312" z3="7.6380948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91853233" y3="-1.27084164" z3="8.83751463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.59053453" y3="-2.67012337" z3="7.88575365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.70862505" y3="-3.38164853" z3="8.73088593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68814198" y3="-2.06799151" z3="8.11149766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36876257" y3="-3.46072097" z3="6.59666171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25281994" y3="-2.74457332" z3="5.76236624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28782354" y3="-4.03033293" z3="6.36752322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17307423" y3="-4.41946798" z3="6.62069543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.16185307" y3="-4.99710395" z3="5.67670459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30700652" y3="-5.16355839" z3="7.4310898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18401847" y3="-3.73442429" z3="6.79071627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3248395" y3="-2.9496706" z3="6.02502963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27569226" y3="-3.24994746" z3="7.77824378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01617374" y3="-4.45607178" z3="6.69511788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.40891295" y3="-1.62989606" z3="5.40349087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73386884" y3="-0.67199522" z3="6.75714441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88922472" y3="0.02337432" z3="6.78944471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.59619526" y3="2.08585932" z3="9.30959334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5031381" y3="2.69770958" z3="9.47224501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.72049749" y3="2.7502972" z3="9.41938269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.54918745" y3="1.33258219" z3="10.11828985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60707283" y3="1.41646369" z3="7.93463264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.53779696" y3="0.82979607" z3="7.82119558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.62027054" y3="2.19285103" z3="7.14914391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.40550432" y3="0.49916425" z3="7.67775489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.54525344" y3="-0.0460352" z3="6.72508718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33147521" y3="-0.27396613" z3="8.46351501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09825816" y3="1.27323805" z3="7.6143421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95812846" y3="2.2586124" z3="6.90041118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37886476" y3="1.07811125" z3="8.44452392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7289,2.007,4.9827;-.9372,2.7378,4.178;.2265,2.2941,5.4593;-1.531,2.1126,5.7344;-.6603,.5862,4.4235;-.4496,-.1223,5.243;.1936,.5111,3.7212;-1.9309,.1449,3.6864;-1.7932,-.896,3.3354;-2.0238,.7668,2.7721;-3.2571,.2345,4.4582;-4.0783,.0623,3.7419;-3.3954,1.2511,4.8726;-3.4837,-.7974,5.5751;-2.8062,-1.7235,7.8261;-3.7185,-2.3186,7.6381;-2.9185,-1.2708,8.8375;-1.5905,-2.6701,7.8858;-1.7086,-3.3816,8.7309;-.6881,-2.068,8.1115;-1.3688,-3.4607,6.5967;-1.2528,-2.7446,5.7624;-2.2878,-4.0303,6.3675;-.1731,-4.4195,6.6207;-.1619,-4.9971,5.6767;-.307,-5.1636,7.4311;1.184,-3.7344,6.7907;1.3248,-2.9497,6.025;1.2757,-3.2499,7.7782;2.0162,-4.4561,6.6951;-4.4089,-1.6299,5.4035;-2.7339,-.672,6.7571;-1.8892,.0234,6.7894;-6.5962,2.0859,9.3096;-7.5031,2.6977,9.4722;-5.7205,2.7503,9.4194;-6.5492,1.3326,10.1183;-6.6071,1.4165,7.9346;-7.5378,.8298,7.8212;-6.6203,2.1929,7.1491;-5.4055,.4992,7.6778;-5.5453,-.046,6.7251;-5.3315,-.274,8.4635;-4.0983,1.2732,7.6143;-3.9581,2.2586,6.9004;-3.3789,1.0781,8.4445;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721038392455</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001523560962 0.000212019409 0.031228408175 0.008512075802</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001052888 -0.000414618 -0.000092702 0.000175174 0.000358056 0.000457229 0.000519840 0.000868029 0.001140861 0.001451876 0.001850739 0.002737523 0.003516863 0.004259321 0.005286076 0.005348806 0.005713563 0.006702159 0.007318572 0.008752646 0.009403348 0.010607390 0.013195566 0.015021136 0.018864120 0.019894939 0.020757608 0.024492514 0.026153249 0.033033456 0.033378073 0.033673240 0.034442155 0.034616468 0.036930661 0.043308690 0.045159328 0.046497480 0.048703053 0.049719567 0.049948197 0.051243687 0.052313909 0.052788619 0.052907654 0.054295326 0.057646853 0.058323374 0.059363406 0.062133391 0.069137277 0.072194241 0.073285762 0.075322736 0.076161470 0.077621504 0.078182482 0.081529729 0.082931552 0.090792683 0.096557082 0.098820857 0.100483058 0.103467053 0.108552954 0.111040848 0.112321046 0.113648440 0.116604328 0.130660174 0.133778837 0.136253887 0.137779232 0.140044396 0.146074223 0.152665396 0.156145206 0.165973864 0.170648313 0.173612894 0.177637621 0.179870628 0.193324293 0.203488077 0.210953074 0.213280954 0.219427154 0.238726362 0.252257278 0.255531747 0.309728417 0.320795202 0.350813300 0.380135428 0.413779009 0.449191831 0.495440837 0.505795782 0.562618180 0.597033801 0.628189585 0.631277155 0.684555680 0.740964707 0.742499726 0.747864102 0.750607778 0.759118114 0.769751974 0.778933357 0.785540734 0.786314319 0.788656207 0.799075213 0.805944314 0.815360881 0.820751585 0.826130376 0.844920758 0.850098441 0.863655034 0.871149529 0.896106228 0.897966473 0.898617225 0.904180685 0.910687488 0.912508275 0.923228493 0.985238510 1.349582756 1.493149907</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="-0.72656078" y3="2.00458729" z3="4.98838052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.93382593" y3="2.73891605" z3="4.1868346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23091457" y3="2.28655316" z3="5.46384773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.52661173" y3="2.11036583" z3="5.7421011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66404854" y3="0.58546026" z3="4.42393711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45372839" y3="-0.12663997" z3="5.2403919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.18791098" y3="0.51001579" z3="3.71936743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.93783079" y3="0.15119721" z3="3.68834299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.80358485" y3="-0.88793435" z3="3.33055888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.03286544" y3="0.77882106" z3="2.77822425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26091245" y3="0.23902198" z3="4.46563683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.08512571" y3="0.07022931" z3="3.75202721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39636611" y3="1.25375687" z3="4.88552155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48245179" y3="-0.79669682" z3="5.57949559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.80305366" y3="-1.7196942" z3="7.83128627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.71481989" y3="-2.31651419" z3="7.64648471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.91231443" y3="-1.2677577" z3="8.8433234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.58549421" y3="-2.66401856" z3="7.88538219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.69790403" y3="-3.3748026" z3="8.73192954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.68271312" y3="-2.06027224" z3="8.10555423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36960882" y3="-3.45600141" z3="6.59624232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25448894" y3="-2.74121759" z3="5.76075894">
                           <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="-0.17622458" y3="-4.41759036" z3="6.61794774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.16973188" y3="-4.99739685" z3="5.67534473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30946763" y3="-5.15934685" z3="7.43047234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18313239" y3="-3.73575386" z3="6.78185365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32440343" y3="-2.95461663" z3="6.01259764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.27841581" y3="-3.24744904" z3="7.76713712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0130134" y3="-4.46018194" z3="6.68726197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.4001978" y3="-1.63558471" z3="5.40623558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.73677057" y3="-0.66615333" z3="6.76378886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8921261" y3="0.0292275" z3="6.79450702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.59875559" y3="2.09563827" z3="9.29088451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50138416" y3="2.71631431" z3="9.4410166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.71853918" y3="2.75429856" z3="9.39791338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.56233127" y3="1.35118173" z3="10.10847801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60404715" y3="1.4101582" z3="7.92382775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.5366089" y3="0.82583857" z3="7.81031813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.6076751" y3="2.17721688" z3="7.12915468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.40400349" y3="0.48496811" z3="7.68633912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.54036639" y3="-0.07084704" z3="6.7385434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33805559" y3="-0.28005547" z3="8.4819006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09260259" y3="1.25413782" z3="7.62386831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95162258" y3="2.243942" z3="6.91432837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37623183" y3="1.05863946" z3="8.45792143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7266,2.0046,4.9884;-.9338,2.7389,4.1868;.2309,2.2866,5.4638;-1.5266,2.1104,5.7421;-.664,.5855,4.4239;-.4537,-.1266,5.2404;.1879,.51,3.7194;-1.9378,.1512,3.6883;-1.8036,-.8879,3.3306;-2.0329,.7788,2.7782;-3.2609,.239,4.4656;-4.0851,.0702,3.752;-3.3964,1.2538,4.8855;-3.4825,-.7967,5.5795;-2.8031,-1.7197,7.8313;-3.7148,-2.3165,7.6465;-2.9123,-1.2678,8.8433;-1.5855,-2.664,7.8854;-1.6979,-3.3748,8.7319;-.6827,-2.0603,8.1056;-1.3696,-3.456,6.5962;-1.2545,-2.7412,5.7608;-2.2907,-4.0235,6.3706;-.1762,-4.4176,6.6179;-.1697,-4.9974,5.6753;-.3095,-5.1593,7.4305;1.1831,-3.7358,6.7819;1.3244,-2.9546,6.0126;1.2784,-3.2474,7.7671;2.013,-4.4602,6.6873;-4.4002,-1.6356,5.4062;-2.7368,-.6662,6.7638;-1.8921,.0292,6.7945;-6.5988,2.0956,9.2909;-7.5014,2.7163,9.441;-5.7185,2.7543,9.3979;-6.5623,1.3512,10.1085;-6.604,1.4102,7.9238;-7.5366,.8258,7.8103;-6.6077,2.1772,7.1292;-5.404,.485,7.6863;-5.5404,-.0708,6.7385;-5.3381,-.2801,8.4819;-4.0926,1.2541,7.6239;-3.9516,2.2439,6.9143;-3.3762,1.0586,8.4579;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721184701171</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001681490521 0.000292636956 0.026663227764 0.008512972350</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.000912464 -0.000266270 0.000153077 0.000195700 0.000331043 0.000372886 0.000463132 0.000592371 0.001131915 0.001449712 0.001843587 0.002737668 0.003516895 0.004259209 0.005286626 0.005348838 0.005713715 0.006707660 0.007318671 0.008756820 0.009425794 0.010607668 0.013204793 0.015029922 0.018864377 0.019900635 0.020758749 0.024492831 0.026154504 0.033033595 0.033393032 0.033676614 0.034443807 0.034627597 0.036931221 0.043309138 0.045163934 0.046505245 0.048702744 0.049719566 0.049948010 0.051243644 0.052314086 0.052788876 0.052910523 0.054297267 0.057646635 0.058323378 0.059370797 0.062135310 0.069137920 0.072194539 0.073289349 0.075324649 0.076162211 0.077621601 0.078182429 0.081529979 0.082932039 0.090793544 0.096558480 0.098820840 0.100485220 0.103467325 0.108555126 0.111040858 0.112321302 0.113648430 0.116604474 0.130660192 0.133783693 0.136260545 0.137779241 0.140044366 0.146074985 0.152668045 0.156154941 0.165975204 0.170648253 0.173614345 0.177637041 0.179871420 0.193324549 0.203492163 0.210956351 0.213280587 0.219481390 0.238747204 0.252283249 0.255533956 0.309729731 0.320800915 0.350815899 0.380158978 0.413779620 0.449196420 0.495441505 0.505795563 0.562618999 0.597033998 0.628189754 0.631277760 0.684560079 0.741004557 0.742502128 0.747864669 0.750608230 0.759118261 0.769752019 0.778979654 0.785541448 0.786314443 0.788657103 0.799075466 0.805944371 0.815361073 0.820761795 0.826131278 0.844952508 0.850098963 0.863655247 0.871151282 0.896106139 0.897968372 0.898620238 0.904181187 0.910687529 0.912507557 0.923230903 0.985268499 1.349624536 1.493210303</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="-0.72333349" y3="2.00577549" z3="4.99114937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.93211929" y3="2.744575" z3="4.19398747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23640413" y3="2.28349833" z3="5.46477717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.52044832" y3="2.10934361" z3="5.74837535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66567086" y3="0.58923566" z3="4.41964441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45290124" y3="-0.1270484" z3="5.23180197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.18313312" y3="0.51588623" z3="3.71094088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.94337189" y3="0.16024099" z3="3.68762355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81216246" y3="-0.87777692" z3="3.32535746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.04078663" y3="0.79152617" z3="2.78021718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26351887" y3="0.24725432" z3="4.47006517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.09049678" y3="0.08137136" z3="3.75886781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3968594" y3="1.26149193" z3="4.89177842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48430929" y3="-0.79053717" z3="5.58269971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.79620513" y3="-1.72485855" z3="7.82852109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.90597645" y3="-1.27172062" z3="8.84007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57978699" y3="-2.67014364" z3="7.88512888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.69212332" y3="-3.37831039" z3="8.73380414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67662623" y3="-2.0662739" z3="8.10290227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36600386" y3="-3.46550661" z3="6.59770881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2535161" y3="-2.75247791" z3="5.76020918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28730605" y3="-4.03439395" z3="6.3758291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17227469" y3="-4.42649493" z3="6.61939418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.16813887" y3="-5.00959317" z3="5.678681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30297452" y3="-5.16550147" z3="7.43493586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18714144" y3="-3.74338384" z3="6.77725485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32637514" y3="-2.96562694" z3="6.00423018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28446115" y3="-3.25063246" z3="7.76017622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0169736" y3="-4.46793819" z3="6.68403938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.41348703" y3="-1.61870702" z3="5.41398635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.726492" y3="-0.67360448" z3="6.75952898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88237393" y3="0.02262242" z3="6.79120803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.61267189" y3="2.10773384" z3="9.27769585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51880951" y3="2.72699236" z3="9.41435337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.73572854" y3="2.7713776" z3="9.38061245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.57775639" y3="1.37410684" z3="10.10528649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.6079064" y3="1.40440214" z3="7.91964457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.53621658" y3="0.81331469" z3="7.80909869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.61223752" y3="2.16130842" z3="7.11522161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.40143638" y3="0.48395582" z3="7.70021378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.52826155" y3="-0.08382249" z3="6.75835756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33544889" y3="-0.27107079" z3="8.50445836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0950051" y3="1.260488" z3="7.63599716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95906558" y3="2.25151083" z3="6.92922579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36981407" y3="1.05811136" z3="8.45935309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7233,2.0058,4.9911;-.9321,2.7446,4.194;.2364,2.2835,5.4648;-1.5204,2.1093,5.7484;-.6657,.5892,4.4196;-.4529,-.127,5.2318;.1831,.5159,3.7109;-1.9434,.1602,3.6876;-1.8122,-.8778,3.3254;-2.0408,.7915,2.7802;-3.2635,.2473,4.4701;-4.0905,.0814,3.7589;-3.3969,1.2615,4.8918;-3.4843,-.7905,5.5827;-2.7962,-1.7249,7.8285;-3.7088,-2.3202,7.6435;-2.906,-1.2717,8.8401;-1.5798,-2.6701,7.8851;-1.6921,-3.3783,8.7338;-.6766,-2.0663,8.1029;-1.366,-3.4655,6.5977;-1.2535,-2.7525,5.7602;-2.2873,-4.0344,6.3758;-.1723,-4.4265,6.6194;-.1681,-5.0096,5.6787;-.303,-5.1655,7.4349;1.1871,-3.7434,6.7773;1.3264,-2.9656,6.0042;1.2845,-3.2506,7.7602;2.017,-4.4679,6.684;-4.4135,-1.6187,5.414;-2.7265,-.6736,6.7595;-1.8824,.0226,6.7912;-6.6127,2.1077,9.2777;-7.5188,2.727,9.4144;-5.7357,2.7714,9.3806;-6.5778,1.3741,10.1053;-6.6079,1.4044,7.9196;-7.5362,.8133,7.8091;-6.6122,2.1613,7.1152;-5.4014,.484,7.7002;-5.5283,-.0838,6.7584;-5.3354,-.2711,8.5045;-4.095,1.2605,7.636;-3.9591,2.2515,6.9292;-3.3698,1.0581,8.4594;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721157703204</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001636894429 0.000248318007 0.031451292233 0.008513096527</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.000949269 -0.000176203 0.000089051 0.000201002 0.000234876 0.000389360 0.000549236 0.000580921 0.001131798 0.001454767 0.001852820 0.002737655 0.003517554 0.004263302 0.005286669 0.005351427 0.005713435 0.006708269 0.007318730 0.008756852 0.009435163 0.010607861 0.013208145 0.015033125 0.018864010 0.019903152 0.020759903 0.024493777 0.026154086 0.033033606 0.033399605 0.033677028 0.034442923 0.034626652 0.036932052 0.043309190 0.045163023 0.046503417 0.048702166 0.049719576 0.049948269 0.051243496 0.052314001 0.052788779 0.052911232 0.054298646 0.057645742 0.058323175 0.059365144 0.062134327 0.069137712 0.072193332 0.073288066 0.075322790 0.076162412 0.077621493 0.078183041 0.081528788 0.082930962 0.090793457 0.096558531 0.098820683 0.100485041 0.103467467 0.108554787 0.111040953 0.112320561 0.113648303 0.116604403 0.130660100 0.133781975 0.136260157 0.137779048 0.140044504 0.146075305 0.152666442 0.156154749 0.165974768 0.170648757 0.173613969 0.177636581 0.179871339 0.193324673 0.203482261 0.210953966 0.213279805 0.219477203 0.238740384 0.252265005 0.255537511 0.309735104 0.320799033 0.350815129 0.380163276 0.413779545 0.449195652 0.495441181 0.505794649 0.562618813 0.597034290 0.628187300 0.631277746 0.684559464 0.741002609 0.742502313 0.747864650 0.750608212 0.759118253 0.769752003 0.778979276 0.785541734 0.786314439 0.788656877 0.799075383 0.805944408 0.815361168 0.820763887 0.826130976 0.844951663 0.850098816 0.863654531 0.871150905 0.896110779 0.897967771 0.898619270 0.904181012 0.910687471 0.912506320 0.923230737 0.985262584 1.349623551 1.493224029</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="-0.71887651" y3="2.00400795" z3="4.99144366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.93012153" y3="2.74487385" z3="4.19704321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.24331915" y3="2.27916614" z3="5.46123771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.51221925" y3="2.10707666" z3="5.752511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66632323" y3="0.58872474" z3="4.41666088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.452713" y3="-0.12984529" z3="5.22640698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.17986767" y3="0.51509144" z3="3.70505771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.94743194" y3="0.16434067" z3="3.68821777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82025412" y3="-0.87338063" z3="3.32395267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.04623931" y3="0.79734073" z3="2.78221176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26436299" y3="0.25331836" z3="4.4753411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.09459206" y3="0.0920208" z3="3.76693195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39340979" y3="1.26709142" z3="4.89992708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48588548" y3="-0.7859753" z3="5.58670138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.79290119" y3="-1.72801182" z3="7.82768602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.7064237" y3="-2.32198371" z3="7.64209426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.90302647" y3="-1.27450625" z3="8.8391202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57729097" y3="-2.67402011" z3="7.88499677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.68864446" y3="-3.38078348" z3="8.73490426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.67357511" y3="-2.06992687" z3="8.10035254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.3659459" y3="-3.47094512" z3="6.59844346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2573584" y3="-2.75897051" z3="5.75969148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.2868662" y3="-4.04189578" z3="6.38053499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17023063" y3="-4.42932783" z3="6.61810626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.16834086" y3="-5.01485049" z3="5.67907432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29632439" y3="-5.16622901" z3="7.4361686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.1881085" y3="-3.74251421" z3="6.76884584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32250943" y3="-2.96692364" z3="5.99277092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28759427" y3="-3.24628357" z3="7.74970208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.0195071" y3="-4.46527719" z3="6.67512106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.42651564" y3="-1.60528365" z3="5.42263257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.71960709" y3="-0.67801112" z3="6.75787639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87490855" y3="0.01717693" z3="6.79010382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.62991768" y3="2.1158635" z3="9.26447691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53709902" y3="2.73743623" z3="9.38395992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.75318344" y3="2.77881071" z3="9.37463508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.60789599" y3="1.38905604" z3="10.09819816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60655396" y3="1.40154034" z3="7.91231641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.53278929" y3="0.8085467" z3="7.79476796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.60073611" y3="2.1510538" z3="7.10144037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.39534761" y3="0.48121303" z3="7.71742652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.51192502" y3="-0.10483653" z3="6.78342646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33191046" y3="-0.26015418" z3="8.53590966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.09103629" y3="1.26086298" z3="7.65007745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95887295" y3="2.25343438" z3="6.94512995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35721834" y3="1.05234512" z3="8.46425271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7189,2.004,4.9914;-.9301,2.7449,4.197;.2433,2.2792,5.4612;-1.5122,2.1071,5.7525;-.6663,.5887,4.4167;-.4527,-.1298,5.2264;.1799,.5151,3.7051;-1.9474,.1643,3.6882;-1.8203,-.8734,3.324;-2.0462,.7973,2.7822;-3.2644,.2533,4.4753;-4.0946,.092,3.7669;-3.3934,1.2671,4.8999;-3.4859,-.786,5.5867;-2.7929,-1.728,7.8277;-3.7064,-2.322,7.6421;-2.903,-1.2745,8.8391;-1.5773,-2.674,7.885;-1.6886,-3.3808,8.7349;-.6736,-2.0699,8.1004;-1.3659,-3.4709,6.5984;-1.2574,-2.759,5.7597;-2.2869,-4.0419,6.3805;-.1702,-4.4293,6.6181;-.1683,-5.0149,5.6791;-.2963,-5.1662,7.4362;1.1881,-3.7425,6.7688;1.3225,-2.9669,5.9928;1.2876,-3.2463,7.7497;2.0195,-4.4653,6.6751;-4.4265,-1.6053,5.4226;-2.7196,-.678,6.7579;-1.8749,.0172,6.7901;-6.6299,2.1159,9.2645;-7.5371,2.7374,9.384;-5.7532,2.7788,9.3746;-6.6079,1.3891,10.0982;-6.6066,1.4015,7.9123;-7.5328,.8085,7.7948;-6.6007,2.1511,7.1014;-5.3953,.4812,7.7174;-5.5119,-.1048,6.7834;-5.3319,-.2602,8.5359;-4.091,1.2609,7.6501;-3.9589,2.2534,6.9451;-3.3572,1.0523,8.4643;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721182592830</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002476078075 0.000364668835 0.035824345444 0.008513116193</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001056125 -0.000174729 0.000096677 0.000176570 0.000254708 0.000396567 0.000566982 0.000659587 0.001135033 0.001569110 0.001857858 0.002737660 0.003517712 0.004274331 0.005287076 0.005379221 0.005717098 0.006722284 0.007321322 0.008757167 0.009454035 0.010608052 0.013217676 0.015034241 0.018868084 0.019903531 0.020767411 0.024505772 0.026153837 0.033033607 0.033401537 0.033677086 0.034449541 0.034627288 0.036934077 0.043317576 0.045165123 0.046508543 0.048703277 0.049720109 0.049957893 0.051243795 0.052314811 0.052788341 0.052928512 0.054299578 0.057651580 0.058323126 0.059374468 0.062136010 0.069137989 0.072194082 0.073286979 0.075321409 0.076161894 0.077621391 0.078183028 0.081528242 0.082931067 0.090793413 0.096558569 0.098820522 0.100490346 0.103467476 0.108554835 0.111041476 0.112320058 0.113648476 0.116604354 0.130664421 0.133791997 0.136281264 0.137779550 0.140042793 0.146081633 0.152668398 0.156163539 0.165974463 0.170649550 0.173613876 0.177635431 0.179871507 0.193327064 0.203475179 0.210963641 0.213279537 0.219476684 0.238757264 0.252300993 0.255536775 0.309772709 0.320844228 0.350826476 0.380175836 0.413779477 0.449195414 0.495445895 0.505794435 0.562620997 0.597036400 0.628252888 0.631278523 0.684562536 0.741001629 0.742502519 0.747864681 0.750608338 0.759118375 0.769752143 0.779028995 0.785544160 0.786315580 0.788657457 0.799075322 0.805944747 0.815361659 0.820795431 0.826131113 0.844951413 0.850098862 0.863655181 0.871150687 0.896110422 0.897972799 0.898623766 0.904182394 0.910688636 0.912507328 0.923231250 0.985296695 1.349628282 1.493530620</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="-0.71442594" y3="2.00443514" z3="4.99285629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.9266866" y3="2.74899606" z3="4.20199337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25057042" y3="2.27503632" z3="5.46001156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.50455955" y3="2.10670785" z3="5.75760854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66829018" y3="0.59109094" z3="4.41244409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45297894" y3="-0.13110444" z3="5.2186292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1746327" y3="0.51787634" z3="3.69667606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.95400977" y3="0.17300792" z3="3.68810589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.83104598" y3="-0.86353831" z3="3.31874374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.05530782" y3="0.8101934" z3="2.78518269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26732397" y3="0.26223375" z3="4.48184469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.10097736" y3="0.1046984" z3="3.77661233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39220164" y3="1.27512727" z3="4.9095386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48532323" y3="-0.78021087" z3="5.59105238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.78735841" y3="-1.72804198" z3="7.82884134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.70172843" y3="-2.32097584" z3="7.64437514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.89615629" y3="-1.27390574" z3="8.84016862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57286867" y3="-2.67508634" z3="7.88558046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.68286606" y3="-3.37976894" z3="8.73746108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66812623" y3="-2.07132599" z3="8.09726112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36625139" y3="-3.47512402" z3="6.60011607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.26055815" y3="-2.76501175" z3="5.75920166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.28826381" y3="-4.04637872" z3="6.38693794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17102252" y3="-4.43398016" z3="6.61849486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.17310859" y3="-5.02328577" z3="5.68163773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2942729" y3="-5.16761737" z3="7.44007284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18804771" y3="-3.74684184" z3="6.76138843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32028913" y3="-2.97530894" z3="5.98085319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29078079" y3="-3.24541977" z3="7.73938869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01878569" y3="-4.47043308" z3="6.6688703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.42512761" y3="-1.59824706" z3="5.42810215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.71397683" y3="-0.67846053" z3="6.75891369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86958548" y3="0.0174587" z3="6.79114401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.64107115" y3="2.12552653" z3="9.24716617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54942313" y3="2.7490928" z3="9.34813558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.76566511" y3="2.79095315" z3="9.35484388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.62646433" y3="1.41105124" z3="10.09243918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60560253" y3="1.39124653" z3="7.90600024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.52888538" y3="0.7929053" z3="7.78932891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.59622407" y3="2.13004788" z3="7.08482897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.39071063" y3="0.47341563" z3="7.73157178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.49906365" y3="-0.11937443" z3="6.80380682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3330238" y3="-0.25894955" z3="8.55555714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.087907" y3="1.25544546" z3="7.66481002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95777967" y3="2.25137495" z3="6.96536366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35085246" y3="1.04092607" z3="8.4739272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7144,2.0044,4.9929;-.9267,2.749,4.202;.2506,2.275,5.46;-1.5046,2.1067,5.7576;-.6683,.5911,4.4124;-.453,-.1311,5.2186;.1746,.5179,3.6967;-1.954,.173,3.6881;-1.831,-.8635,3.3187;-2.0553,.8102,2.7852;-3.2673,.2622,4.4818;-4.101,.1047,3.7766;-3.3922,1.2751,4.9095;-3.4853,-.7802,5.5911;-2.7874,-1.728,7.8288;-3.7017,-2.321,7.6444;-2.8962,-1.2739,8.8402;-1.5729,-2.6751,7.8856;-1.6829,-3.3798,8.7375;-.6681,-2.0713,8.0973;-1.3663,-3.4751,6.6001;-1.2606,-2.765,5.7592;-2.2883,-4.0464,6.3869;-.171,-4.434,6.6185;-.1731,-5.0233,5.6816;-.2943,-5.1676,7.4401;1.188,-3.7468,6.7614;1.3203,-2.9753,5.9809;1.2908,-3.2454,7.7394;2.0188,-4.4704,6.6689;-4.4251,-1.5982,5.4281;-2.714,-.6785,6.7589;-1.8696,.0175,6.7911;-6.6411,2.1255,9.2472;-7.5494,2.7491,9.3481;-5.7657,2.791,9.3548;-6.6265,1.4111,10.0924;-6.6056,1.3912,7.906;-7.5289,.7929,7.7893;-6.5962,2.13,7.0848;-5.3907,.4734,7.7316;-5.4991,-.1194,6.8038;-5.333,-.2589,8.5556;-4.0879,1.2554,7.6648;-3.9578,2.2514,6.9654;-3.3509,1.0409,8.4739;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721241488212</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002866636739 0.000438721567 0.038367225869 0.008512440832</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001264315 -0.000199620 -0.000070338 0.000176163 0.000250862 0.000397787 0.000610884 0.000668574 0.001134138 0.001637649 0.001903841 0.002741540 0.003519220 0.004276828 0.005287738 0.005443034 0.005752899 0.006820218 0.007322296 0.008757693 0.009604091 0.010614011 0.013267358 0.015033909 0.018882664 0.019903132 0.020790947 0.024522463 0.026153675 0.033033630 0.033401280 0.033680697 0.034486338 0.034631338 0.036941032 0.043330978 0.045168796 0.046523740 0.048701539 0.049720989 0.049970802 0.051246470 0.052317674 0.052788306 0.052957149 0.054302594 0.057653394 0.058322716 0.059382555 0.062141158 0.069138986 0.072195176 0.073288785 0.075320861 0.076161993 0.077621344 0.078183313 0.081528693 0.082942289 0.090793360 0.096559045 0.098820531 0.100500851 0.103467576 0.108556427 0.111041360 0.112320564 0.113648751 0.116604469 0.130671348 0.133809719 0.136321311 0.137782345 0.140043098 0.146096283 0.152673586 0.156171811 0.165974509 0.170650987 0.173613613 0.177634706 0.179871845 0.193330832 0.203468374 0.210968498 0.213277990 0.219494380 0.238761732 0.252292391 0.255546498 0.309867548 0.320933590 0.350842229 0.380369732 0.413781934 0.449195829 0.495452883 0.505797205 0.562623641 0.597037817 0.628419834 0.631280483 0.684566101 0.741011914 0.742502482 0.747864792 0.750608354 0.759118664 0.769752272 0.779181676 0.785549859 0.786318493 0.788680406 0.799075389 0.805945078 0.815361708 0.820884027 0.826131010 0.844965924 0.850099149 0.863654987 0.871150766 0.896114580 0.897972967 0.898626985 0.904183514 0.910691215 0.912505219 0.923233863 0.985337499 1.349652608 1.494003645</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="-0.71184916" y3="2.00438147" z3="4.99416395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.92359087" y3="2.75065495" z3="4.20492212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25415275" y3="2.27220278" z3="5.46037923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.5006959" y3="2.10679634" z3="5.75996788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66948789" y3="0.59209597" z3="4.41135535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45500398" y3="-0.13203062" z3="5.21595673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.17217436" y3="0.51827994" z3="3.69448494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.95693702" y3="0.17827618" z3="3.68834561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.836351" y3="-0.85697646" z3="3.31493117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.06001889" y3="0.81890392" z3="2.78813299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26725817" y3="0.26583526" z3="4.48627523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.10362435" y3="0.11062875" z3="3.78379898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39059991" y3="1.27715566" z3="4.91829912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48196581" y3="-0.77831112" z3="5.59393085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.78510183" y3="-1.72235401" z3="7.83296373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.70041973" y3="-2.31460435" z3="7.65100847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.89044455" y3="-1.26836302" z3="8.84461509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.57133774" y3="-2.67011496" z3="7.88526489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.67886047" y3="-3.37454087" z3="8.73751883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.66540191" y3="-2.06697475" z3="8.09363137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36985373" y3="-3.47061215" z3="6.5994141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.26413801" y3="-2.76118686" z3="5.75815744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.29368186" y3="-4.03941305" z3="6.38846573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17677798" y3="-4.43213663" z3="6.61550161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.18239905" y3="-5.022358" z3="5.67947539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29969329" y3="-5.16438865" z3="7.4380646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18394133" y3="-3.74787917" z3="6.75424002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31627425" y3="-2.97840509" z3="5.97191154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28945433" y3="-3.2446382" z3="7.73082193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01302734" y3="-4.4734008" z3="6.66165095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.4228811" y3="-1.59816911" z3="5.43219914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.7138424" y3="-0.6717334" z3="6.76371466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86909389" y3="0.02348301" z3="6.79507722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.64621398" y3="2.13051746" z3="9.22992402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5531629" y3="2.75716116" z3="9.31703019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.76935336" y3="2.79308075" z3="9.33915005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.64290264" y3="1.42449955" z3="10.08149959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.59989248" y3="1.3830992" z3="7.89671593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.52406732" y3="0.78850317" z3="7.77867062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57817209" y3="2.11221512" z3="7.06795747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.38601782" y3="0.459319" z3="7.74635598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.48954308" y3="-0.15774166" z3="6.82841192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33151415" y3="-0.25648572" z3="8.59056132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.08075722" y3="1.23909706" z3="7.67358613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95445274" y3="2.23804057" z3="6.97547854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34563289" y3="1.02904763" z3="8.48390561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7118,2.0044,4.9942;-.9236,2.7507,4.2049;.2542,2.2722,5.4604;-1.5007,2.1068,5.76;-.6695,.5921,4.4114;-.455,-.132,5.216;.1722,.5183,3.6945;-1.9569,.1783,3.6883;-1.8364,-.857,3.3149;-2.06,.8189,2.7881;-3.2673,.2658,4.4863;-4.1036,.1106,3.7838;-3.3906,1.2772,4.9183;-3.482,-.7783,5.5939;-2.7851,-1.7224,7.833;-3.7004,-2.3146,7.651;-2.8904,-1.2684,8.8446;-1.5713,-2.6701,7.8853;-1.6789,-3.3745,8.7375;-.6654,-2.067,8.0936;-1.3699,-3.4706,6.5994;-1.2641,-2.7612,5.7582;-2.2937,-4.0394,6.3885;-.1768,-4.4321,6.6155;-.1824,-5.0224,5.6795;-.2997,-5.1644,7.4381;1.1839,-3.7479,6.7542;1.3163,-2.9784,5.9719;1.2895,-3.2446,7.7308;2.013,-4.4734,6.6617;-4.4229,-1.5982,5.4322;-2.7138,-.6717,6.7637;-1.8691,.0235,6.7951;-6.6462,2.1305,9.2299;-7.5532,2.7572,9.317;-5.7694,2.7931,9.3392;-6.6429,1.4245,10.0815;-6.5999,1.3831,7.8967;-7.5241,.7885,7.7787;-6.5782,2.1122,7.068;-5.386,.4593,7.7464;-5.4895,-.1577,6.8284;-5.3315,-.2565,8.5906;-4.0808,1.2391,7.6736;-3.9545,2.238,6.9755;-3.3456,1.029,8.4839;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721336580882</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003944753681 0.000671688726 0.034822434742 0.008512844329</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.001184134 -0.000962461 -0.000131825 0.000175960 0.000251696 0.000413443 0.000613448 0.000669651 0.001137605 0.001732175 0.001926136 0.002744777 0.003526018 0.004276235 0.005288037 0.005499011 0.005876035 0.007087557 0.007322450 0.008762458 0.009900275 0.010673345 0.013372676 0.015043442 0.018936061 0.019921316 0.020867839 0.024543656 0.026153618 0.033034472 0.033424619 0.033710326 0.034587820 0.034719971 0.036952005 0.043354396 0.045183859 0.046575893 0.048700556 0.049721637 0.050001337 0.051249612 0.052326496 0.052788548 0.053063439 0.054317536 0.057664291 0.058322476 0.059462041 0.062143187 0.069142520 0.072199795 0.073290910 0.075320219 0.076161980 0.077622392 0.078182842 0.081536108 0.083007350 0.090803425 0.096558987 0.098821671 0.100512182 0.103470225 0.108557589 0.111041487 0.112321967 0.113649694 0.116604865 0.130689034 0.133861970 0.136404042 0.137787460 0.140041740 0.146115628 0.152698618 0.156278011 0.165976606 0.170651779 0.173614179 0.177652187 0.179872162 0.193333328 0.203484754 0.210986328 0.213277440 0.219503628 0.238770978 0.252325115 0.255550789 0.309971521 0.321057756 0.350857145 0.380592912 0.413787062 0.449196150 0.495485898 0.505816193 0.562625537 0.597038462 0.629437614 0.631289464 0.684568247 0.741282203 0.742524225 0.747865442 0.750609411 0.759120328 0.769752486 0.779516033 0.785556420 0.786321169 0.788738330 0.799076289 0.805945411 0.815362012 0.821111219 0.826131062 0.844966507 0.850099231 0.863654960 0.871152623 0.896113958 0.897975209 0.898641606 0.904183459 0.910691208 0.912572960 0.923237013 0.985360249 1.349771780 1.494644645</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="-0.70793934" y3="2.00344824" z3="4.99648348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.92046814" y3="2.75299901" z3="4.21052031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.26034066" y3="2.26719884" z3="5.46052798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49382506" y3="2.10529871" z3="5.7654554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67141175" y3="0.59281106" z3="4.40890829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45498329" y3="-0.13431181" z3="5.21031319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.16707431" y3="0.51946102" z3="3.68802745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.96320206" y3="0.1840871" z3="3.69025084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.8461832" y3="-0.85031517" z3="3.31321655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.06831818" y3="0.82767863" z3="2.79235662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27068448" y3="0.27240185" z3="4.49348329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.10962129" y3="0.12000564" z3="3.79355655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39038264" y3="1.28364297" z3="4.92648725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48372976" y3="-0.77354044" z3="5.60027662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.77781071" y3="-1.72551533" z3="7.83392604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.69445021" y3="-2.31605588" z3="7.6534257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.88168936" y3="-1.27025956" z3="8.84532219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.56560514" y3="-2.67479679" z3="7.88623159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.67235389" y3="-3.37792806" z3="8.73963892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65875821" y3="-2.07224794" z3="8.09200943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.36834554" y3="-3.4763937" z3="6.60054431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.26619641" y3="-2.76728895" z3="5.75842835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.29290412" y3="-4.04563262" z3="6.39351246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.17506005" y3="-4.437389" z3="6.61346034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.18441675" y3="-5.02938232" z3="5.67847286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29428062" y3="-5.16808885" z3="7.43813386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18584595" y3="-3.75189723" z3="6.74528274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31473956" y3="-2.98453342" z3="5.96016828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29469191" y3="-3.24566508" z3="7.72006788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.01494589" y3="-4.47718012" z3="6.65185057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.42799812" y3="-1.58828066" z3="5.44166109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70461979" y3="-0.67755519" z3="6.76279881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86156546" y3="0.01969305" z3="6.7944844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.66231261" y3="2.14155192" z3="9.21394271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5703725" y3="2.76959357" z3="9.28220776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78707765" y3="2.80642669" z3="9.32270048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.66651443" y3="1.44700881" z3="10.07568422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60149971" y3="1.37585223" z3="7.89125607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.52140552" y3="0.77239164" z3="7.77009388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.57696384" y3="2.09464227" z3="7.05312567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.38108807" y3="0.45780408" z3="7.76145595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.47527399" y3="-0.16015358" z3="6.84880494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33185966" y3="-0.25113828" z3="8.60527761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.08090619" y3="1.24435229" z3="7.68963891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95773243" y3="2.24416627" z3="6.9944867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3317969" y3="1.02349031" z3="8.4899297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7079,2.0034,4.9965;-.9205,2.753,4.2105;.2603,2.2672,5.4605;-1.4938,2.1053,5.7655;-.6714,.5928,4.4089;-.455,-.1343,5.2103;.1671,.5195,3.688;-1.9632,.1841,3.6903;-1.8462,-.8503,3.3132;-2.0683,.8277,2.7924;-3.2707,.2724,4.4935;-4.1096,.12,3.7936;-3.3904,1.2836,4.9265;-3.4837,-.7735,5.6003;-2.7778,-1.7255,7.8339;-3.6945,-2.3161,7.6534;-2.8817,-1.2703,8.8453;-1.5656,-2.6748,7.8862;-1.6724,-3.3779,8.7396;-.6588,-2.0722,8.092;-1.3683,-3.4764,6.6005;-1.2662,-2.7673,5.7584;-2.2929,-4.0456,6.3935;-.1751,-4.4374,6.6135;-.1844,-5.0294,5.6785;-.2943,-5.1681,7.4381;1.1858,-3.7519,6.7453;1.3147,-2.9845,5.9602;1.2947,-3.2457,7.7201;2.0149,-4.4772,6.6519;-4.428,-1.5883,5.4417;-2.7046,-.6776,6.7628;-1.8616,.0197,6.7945;-6.6623,2.1416,9.2139;-7.5704,2.7696,9.2822;-5.7871,2.8064,9.3227;-6.6665,1.447,10.0757;-6.6015,1.3759,7.8913;-7.5214,.7724,7.7701;-6.577,2.0946,7.0531;-5.3811,.4578,7.7615;-5.4753,-.1602,6.8488;-5.3319,-.2511,8.6053;-4.0809,1.2444,7.6896;-3.9577,2.2442,6.9945;-3.3318,1.0235,8.4899;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721355390891</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003603128708 0.000690387282 0.033189931814 0.008511919189</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003245913 -0.000139226 0.000014766 0.000177790 0.000256563 0.000414108 0.000642737 0.000671506 0.001137634 0.001735131 0.001926197 0.002744986 0.003526284 0.004278013 0.005288289 0.005503534 0.005928255 0.007240738 0.007325961 0.008783873 0.010029764 0.010843858 0.013466672 0.015055480 0.019026118 0.019954697 0.020958737 0.024551443 0.026162233 0.033035515 0.033522664 0.033817484 0.034602007 0.035280754 0.036950210 0.043376627 0.045236424 0.046731535 0.048700476 0.049721772 0.050026291 0.051249819 0.052332218 0.052787994 0.053164524 0.054332582 0.057671596 0.058322149 0.059523667 0.062145220 0.069144072 0.072204235 0.073289204 0.075333426 0.076161489 0.077630775 0.078183441 0.081551776 0.083143791 0.090825111 0.096559423 0.098821963 0.100512954 0.103484126 0.108557229 0.111044601 0.112327923 0.113650044 0.116605069 0.130704647 0.133889672 0.136442104 0.137789419 0.140039344 0.146117290 0.152739757 0.156518593 0.165978990 0.170652231 0.173613689 0.177713547 0.179875029 0.193332900 0.203495081 0.211006131 0.213276822 0.219514952 0.238775985 0.252310824 0.255573011 0.310030298 0.321151525 0.350866607 0.380789278 0.413792993 0.449196407 0.495529856 0.505840140 0.562626013 0.597038491 0.630939196 0.631420648 0.684569239 0.741993657 0.742753593 0.747867973 0.750611510 0.759121513 0.769752616 0.779704449 0.785557490 0.786321708 0.788826414 0.799078725 0.805945434 0.815364936 0.821320601 0.826131002 0.844967582 0.850099302 0.863654251 0.871156804 0.896154400 0.897986956 0.898640100 0.904183176 0.910693178 0.912712078 0.923238786 0.985357826 1.349861303 1.495148456</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="-0.70432476" y3="2.00391021" z3="4.99608364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.91673472" y3="2.75406611" z3="4.21066095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.26561718" y3="2.2653664" z3="5.45810064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48854812" y3="2.10704048" z3="5.7667892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67196797" y3="0.59355873" z3="4.40780888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45636986" y3="-0.13451873" z3="5.20857524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.16521121" y3="0.5184347" z3="3.68570589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9658138" y3="0.18860663" z3="3.69107026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.85171652" y3="-0.84493512" z3="3.31069802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.07287172" y3="0.83489093" z3="2.79535819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27004337" y3="0.2765141" z3="4.49927163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1121693" y3="0.12581306" z3="3.80254716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38753299" y3="1.2865218" z3="4.9360208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47803952" y3="-0.77083114" z3="5.60495014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.77545207" y3="-1.71720606" z3="7.8411639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.69321976" y3="-2.30698823" z3="7.66351401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.87470459" y3="-1.26315778" z3="8.85330594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.56417646" y3="-2.66781482" z3="7.88658014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.6680705" y3="-3.37131948" z3="8.7400553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.65550449" y3="-2.06663114" z3="8.08852562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37373856" y3="-3.46952277" z3="6.59984585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27131328" y3="-2.76092006" z3="5.75733534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.30085827" y3="-4.03548077" z3="6.39527919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.18353321" y3="-4.43442057" z3="6.60982592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.19734958" y3="-5.02725836" z3="5.67541433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30294728" y3="-5.16393671" z3="7.43549621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.17980293" y3="-3.75297895" z3="6.73749336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30949608" y3="-2.98749672" z3="5.95066648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29212517" y3="-3.24519143" z3="7.71107719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00647603" y3="-4.48104299" z3="6.64375952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.41705998" y3="-1.59211576" z3="5.44578125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70669916" y3="-0.66583836" z3="6.77256109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86220616" y3="0.03006359" z3="6.80260084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.6630334" y3="2.14349694" z3="9.19631577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.57041127" y3="2.77437976" z3="9.25034632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78701694" y3="2.80799522" z3="9.30449534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.67635313" y3="1.45899223" z3="10.06605502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5951688" y3="1.36373616" z3="7.88268645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.5157479" y3="0.76247675" z3="7.76469377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56363663" y3="2.07411836" z3="7.03809624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.37701557" y3="0.44208743" z3="7.7698961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.46784261" y3="-0.19334351" z3="6.86512516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33194559" y3="-0.25394031" z3="8.62941414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07238886" y3="1.224058" z3="7.69645339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94918652" y3="2.22759761" z3="7.00466668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33998421" y3="1.01362079" z3="8.5057217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7043,2.0039,4.9961;-.9167,2.7541,4.2107;.2656,2.2654,5.4581;-1.4885,2.107,5.7668;-.672,.5936,4.4078;-.4564,-.1345,5.2086;.1652,.5184,3.6857;-1.9658,.1886,3.6911;-1.8517,-.8449,3.3107;-2.0729,.8349,2.7954;-3.27,.2765,4.4993;-4.1122,.1258,3.8025;-3.3875,1.2865,4.936;-3.478,-.7708,5.605;-2.7755,-1.7172,7.8412;-3.6932,-2.307,7.6635;-2.8747,-1.2632,8.8533;-1.5642,-2.6678,7.8866;-1.6681,-3.3713,8.7401;-.6555,-2.0666,8.0885;-1.3737,-3.4695,6.5998;-1.2713,-2.7609,5.7573;-2.3009,-4.0355,6.3953;-.1835,-4.4344,6.6098;-.1973,-5.0273,5.6754;-.3029,-5.1639,7.4355;1.1798,-3.753,6.7375;1.3095,-2.9875,5.9507;1.2921,-3.2452,7.7111;2.0065,-4.481,6.6438;-4.4171,-1.5921,5.4458;-2.7067,-.6658,6.7726;-1.8622,.0301,6.8026;-6.663,2.1435,9.1963;-7.5704,2.7744,9.2503;-5.787,2.808,9.3045;-6.6764,1.459,10.0661;-6.5952,1.3637,7.8827;-7.5157,.7625,7.7647;-6.5636,2.0741,7.0381;-5.377,.4421,7.7699;-5.4678,-.1933,6.8651;-5.3319,-.2539,8.6294;-4.0724,1.2241,7.6965;-3.9492,2.2276,7.0047;-3.34,1.0136,8.5057;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721453935608</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004014438373 0.000624961047 0.028286326150 0.008512131756</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003944204 -0.000490256 -0.000116719 0.000177851 0.000310866 0.000430478 0.000649982 0.000689200 0.001141146 0.001733845 0.001929773 0.002745413 0.003526285 0.004281574 0.005289446 0.005504390 0.005940045 0.007247268 0.007331676 0.008820017 0.010024184 0.010893424 0.013461056 0.015052093 0.019072957 0.019960767 0.020976310 0.024553352 0.026179687 0.033035812 0.033574053 0.033928645 0.034605130 0.035980555 0.036974263 0.043385834 0.045302284 0.046889859 0.048699051 0.049721787 0.050037921 0.051252184 0.052332836 0.052789144 0.053190796 0.054330272 0.057682735 0.058322213 0.059570289 0.062144412 0.069143524 0.072206411 0.073290107 0.075351957 0.076161527 0.077639429 0.078184152 0.081559227 0.083188905 0.090833762 0.096560724 0.098821807 0.100514666 0.103503982 0.108557415 0.111048189 0.112327813 0.113650035 0.116605125 0.130711063 0.133892709 0.136441574 0.137789153 0.140038246 0.146118357 0.152762689 0.156787357 0.165982173 0.170652053 0.173613517 0.177840581 0.179881842 0.193335011 0.203595223 0.211049607 0.213278609 0.219664556 0.238824190 0.252306983 0.255572617 0.310027618 0.321150704 0.350866559 0.380793207 0.413792926 0.449196713 0.495589594 0.505874752 0.562627365 0.597038674 0.631214197 0.632421758 0.684569446 0.742270750 0.743716305 0.747875533 0.750613799 0.759122142 0.769752879 0.779715470 0.785557603 0.786323038 0.788847445 0.799082525 0.805945430 0.815364791 0.821317276 0.826131681 0.845083103 0.850099166 0.863655833 0.871163265 0.896187121 0.898003765 0.898640169 0.904186425 0.910701761 0.912846901 0.923239093 0.985380202 1.349915212 1.495203326</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="-0.70126806" y3="2.0025882" z3="5.00014126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.9136838" y3="2.75612278" z3="4.21793807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.27015616" y3="2.2599816" z3="5.46098671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.4832464" y3="2.10508597" z3="5.77282733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67418204" y3="0.59400252" z3="4.40726056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45717913" y3="-0.13710624" z3="5.20493718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.16010155" y3="0.51955481" z3="3.68173772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.97160751" y3="0.19389598" z3="3.69430738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.86047182" y3="-0.83854012" z3="3.31025438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.08104385" y3="0.84334329" z3="2.80111601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27262919" y3="0.28102201" z3="4.50755188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.11727782" y3="0.13235523" z3="3.81366123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38796249" y3="1.29062948" z3="4.94560409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47846233" y3="-0.76813731" z3="5.61238162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.76680099" y3="-1.72015378" z3="7.84379314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.68602293" y3="-2.3083621" z3="7.6691035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.86295967" y3="-1.26469602" z3="8.85577919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.55707529" y3="-2.6725814" z3="7.88773404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.65986255" y3="-3.37557796" z3="8.74173682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64718528" y3="-2.07247577" z3="8.08725857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37137597" y3="-3.4743219" z3="6.60046895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.272042" y3="-2.76524988" z3="5.7580394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.29954772" y3="-4.03970047" z3="6.39919531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.18152743" y3="-4.43951999" z3="6.60557823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.19950202" y3="-5.03233503" z3="5.67131342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29747877" y3="-5.16887534" z3="7.43179858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18240545" y3="-3.75833278" z3="6.72708165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3090322" y3="-2.99375821" z3="5.93897706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29863844" y3="-3.24953163" z3="7.69961322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00859318" y3="-4.48657822" z3="6.63082329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.42406712" y3="-1.58353223" z3="5.45698841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69722737" y3="-0.67198159" z3="6.7726368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85623659" y3="0.0277327" z3="6.80400453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.67785906" y3="2.15390612" z3="9.17746754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.58448162" y3="2.78298533" z3="9.22206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.80285811" y3="2.81921524" z3="9.28311911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.69520434" y3="1.47711099" z3="10.05137551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.59970658" y3="1.3611937" z3="7.87328387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.51698742" y3="0.75598939" z3="7.75464078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.56278964" y3="2.06082358" z3="7.02011384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.37615539" y3="0.44288453" z3="7.7840464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.45473703" y3="-0.20786145" z3="6.88634138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.333048" y3="-0.24097786" z3="8.65392772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07696135" y3="1.23258501" z3="7.71044961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95795619" y3="2.23633738" z3="7.01935562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32622493" y3="1.01129768" z3="8.50907738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7013,2.0026,5.0001;-.9137,2.7561,4.2179;.2702,2.26,5.461;-1.4832,2.1051,5.7728;-.6742,.594,4.4073;-.4572,-.1371,5.2049;.1601,.5196,3.6817;-1.9716,.1939,3.6943;-1.8605,-.8385,3.3103;-2.081,.8433,2.8011;-3.2726,.281,4.5076;-4.1173,.1324,3.8137;-3.388,1.2906,4.9456;-3.4785,-.7681,5.6124;-2.7668,-1.7202,7.8438;-3.686,-2.3084,7.6691;-2.863,-1.2647,8.8558;-1.5571,-2.6726,7.8877;-1.6599,-3.3756,8.7417;-.6472,-2.0725,8.0873;-1.3714,-3.4743,6.6005;-1.272,-2.7652,5.758;-2.2995,-4.0397,6.3992;-.1815,-4.4395,6.6056;-.1995,-5.0323,5.6713;-.2975,-5.1689,7.4318;1.1824,-3.7583,6.7271;1.309,-2.9938,5.939;1.2986,-3.2495,7.6996;2.0086,-4.4866,6.6308;-4.4241,-1.5835,5.457;-2.6972,-.672,6.7726;-1.8562,.0277,6.804;-6.6779,2.1539,9.1775;-7.5845,2.783,9.2221;-5.8029,2.8192,9.2831;-6.6952,1.4771,10.0514;-6.5997,1.3612,7.8733;-7.517,.756,7.7546;-6.5628,2.0608,7.0201;-5.3762,.4429,7.784;-5.4547,-.2079,6.8863;-5.333,-.241,8.6539;-4.077,1.2326,7.7104;-3.958,2.2363,7.0194;-3.3262,1.0113,8.5091;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721468904633</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003127817430 0.000586390711 0.041814853121 0.008511536994</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.003628249 -0.001339992 -0.000112538 0.000178314 0.000299593 0.000427585 0.000646983 0.000734213 0.001142104 0.001733537 0.001929765 0.002745477 0.003526305 0.004294740 0.005289928 0.005511917 0.005940571 0.007311063 0.007332719 0.008870376 0.010458966 0.010958059 0.013664262 0.015119995 0.019068263 0.019976357 0.021018735 0.024552892 0.026196487 0.033035781 0.033611293 0.034008582 0.034604242 0.036084996 0.037087284 0.043384657 0.045332605 0.046917844 0.048703771 0.049722400 0.050035990 0.051270713 0.052335844 0.052794048 0.053225140 0.054371812 0.057678379 0.058321692 0.059565134 0.062144611 0.069146348 0.072205952 0.073336702 0.075359240 0.076161567 0.077644301 0.078183877 0.081557598 0.083186290 0.090833336 0.096560642 0.098821889 0.100516704 0.103511354 0.108557192 0.111047722 0.112331946 0.113649907 0.116604995 0.130710424 0.133918996 0.136507119 0.137798433 0.140040068 0.146141230 0.152769947 0.156900823 0.165982169 0.170652209 0.173617186 0.177888525 0.179892010 0.193339772 0.203590206 0.211128322 0.213284194 0.220109371 0.238980809 0.252330460 0.255577322 0.310087793 0.321181956 0.350867722 0.381616200 0.413812475 0.449197369 0.495585489 0.505871223 0.562627296 0.597038600 0.631212858 0.632392495 0.684570514 0.742299230 0.744094279 0.747876433 0.750613827 0.759122125 0.769752999 0.779912917 0.785559319 0.786324637 0.788851060 0.799082652 0.805945446 0.815384872 0.821765508 0.826131416 0.845513094 0.850102086 0.863655496 0.871163091 0.896226870 0.898029400 0.898654460 0.904186176 0.910706156 0.912848889 0.923239671 0.985374627 1.349915424 1.495210615</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="-0.69717796" y3="2.00279213" z3="4.99921407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.9111046" y3="2.75753635" z3="4.21869619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.27634969" y3="2.25805964" z3="5.4568679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.47615607" y3="2.1053856" z3="5.77514482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67437267" y3="0.59500973" z3="4.4046768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45631311" y3="-0.13726538" z3="5.20081187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.15741046" y3="0.5200117" z3="3.67645442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.97480919" y3="0.19786071" z3="3.69587956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.86689822" y3="-0.83421141" z3="3.31021125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.08643703" y3="0.84853244" z3="2.80395573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27243206" y3="0.28611762" z3="4.51434653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.12022785" y3="0.13948906" z3="3.82381323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38441349" y3="1.29563007" z3="4.95344832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47609776" y3="-0.76345752" z3="5.61925971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.75965943" y3="-1.72039898" z3="7.84685931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.68071108" y3="-2.30617647" z3="7.67312834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.85345457" y3="-1.26502198" z3="8.85895719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.55226272" y3="-2.67572561" z3="7.88809122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.65462891" y3="-3.37860231" z3="8.74211452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.64069757" y3="-2.07761881" z3="8.08543505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37178149" y3="-3.47726265" z3="6.60009702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27471856" y3="-2.76797839" z3="5.75760916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.30098966" y3="-4.04188328" z3="6.40196859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.18279787" y3="-4.44332772" z3="6.60115044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.2043902" y3="-5.03639673" z3="5.66714476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29647244" y3="-5.17226509" z3="7.42801924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.18173485" y3="-3.76272561" z3="6.7178504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30594002" y3="-2.99856311" z3="5.928992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30128544" y3="-3.2534061" z3="7.68964533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="2.00727235" y3="-4.49136509" z3="6.61933362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.42639082" y3="-1.57532195" z3="5.46786351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68918538" y3="-0.67159827" z3="6.77622591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84680942" y3="0.02687451" z3="6.80649493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.6943007" y3="2.16401365" z3="9.16373452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.6065143" y3="2.79468097" z3="9.18024514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.82249058" y3="2.83354696" z3="9.27197084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72243363" y3="1.50342495" z3="10.05374075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.59743952" y3="1.34958057" z3="7.87041282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.51046345" y3="0.73562073" z3="7.75068743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55981566" y3="2.0390528" z3="7.00894752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36938352" y3="0.43831499" z3="7.79763879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.44276184" y3="-0.21120991" z3="6.90604475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33119831" y3="-0.2387474" z3="8.66827967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07212003" y3="1.2306879" z3="7.72297387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95540193" y3="2.23557642" z3="7.0338443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32824802" y3="1.0131865" z3="8.51960687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6972,2.0028,4.9992;-.9111,2.7575,4.2187;.2763,2.2581,5.4569;-1.4762,2.1054,5.7751;-.6744,.595,4.4047;-.4563,-.1373,5.2008;.1574,.52,3.6765;-1.9748,.1979,3.6959;-1.8669,-.8342,3.3102;-2.0864,.8485,2.804;-3.2724,.2861,4.5143;-4.1202,.1395,3.8238;-3.3844,1.2956,4.9534;-3.4761,-.7635,5.6193;-2.7597,-1.7204,7.8469;-3.6807,-2.3062,7.6731;-2.8535,-1.265,8.859;-1.5523,-2.6757,7.8881;-1.6546,-3.3786,8.7421;-.6407,-2.0776,8.0854;-1.3718,-3.4773,6.6001;-1.2747,-2.768,5.7576;-2.301,-4.0419,6.402;-.1828,-4.4433,6.6012;-.2044,-5.0364,5.6671;-.2965,-5.1723,7.428;1.1817,-3.7627,6.7179;1.3059,-2.9986,5.929;1.3013,-3.2534,7.6896;2.0073,-4.4914,6.6193;-4.4264,-1.5753,5.4679;-2.6892,-.6716,6.7762;-1.8468,.0269,6.8065;-6.6943,2.164,9.1637;-7.6065,2.7947,9.1802;-5.8225,2.8335,9.272;-6.7224,1.5034,10.0537;-6.5974,1.3496,7.8704;-7.5105,.7356,7.7507;-6.5598,2.0391,7.0089;-5.3694,.4383,7.7976;-5.4428,-.2112,6.906;-5.3312,-.2387,8.6683;-4.0721,1.2307,7.723;-3.9554,2.2356,7.0338;-3.3282,1.0132,8.5196;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721481514921</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005648187531 0.000956630177 0.027552043158 0.008511689327</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.004326736 -0.002558395 -0.000112601 0.000179562 0.000298818 0.000438299 0.000645042 0.000741683 0.001144002 0.001767306 0.001962784 0.002749899 0.003529998 0.004316383 0.005291470 0.005521003 0.005956067 0.007326463 0.007380327 0.008886976 0.010680468 0.011513466 0.014163704 0.015836584 0.019077884 0.020174092 0.021571481 0.024554307 0.026240679 0.033035779 0.033645211 0.034087652 0.034604352 0.036134146 0.037271656 0.043384188 0.045369613 0.046930916 0.048725132 0.049722633 0.050037381 0.051298522 0.052344411 0.052800613 0.053440332 0.054611462 0.057677009 0.058321598 0.059641072 0.062160773 0.069152804 0.072208194 0.073569924 0.075359227 0.076161507 0.077646538 0.078184383 0.081567757 0.083351324 0.090846177 0.096561647 0.098821663 0.100520812 0.103523065 0.108556469 0.111053094 0.112375112 0.113649991 0.116605445 0.130710156 0.133960679 0.136644976 0.137821214 0.140088927 0.146160821 0.152799752 0.157215731 0.165983183 0.170653570 0.173624366 0.177929554 0.179901924 0.193345695 0.203615073 0.211372586 0.213306980 0.221087732 0.239239520 0.252332498 0.255684513 0.310204074 0.321214849 0.350869246 0.384597977 0.413886709 0.449199568 0.495624792 0.505890732 0.562627314 0.597038578 0.631216111 0.632451983 0.684575226 0.742325159 0.744657847 0.747877347 0.750613832 0.759122106 0.769754237 0.780224777 0.785559404 0.786325571 0.788853360 0.799082677 0.805946589 0.815449101 0.823292552 0.826131269 0.847052993 0.850130124 0.863661638 0.871162950 0.896225613 0.898032986 0.898653406 0.904186578 0.910710249 0.912856599 0.923242197 0.985375431 1.349923905 1.495327139</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="-0.69395088" y3="2.00326309" z3="4.99917243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.90805041" y3="2.75756925" z3="4.21821204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.2809314" y3="2.25735216" z3="5.45468875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.47146613" y3="2.10774149" z3="5.77628654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.6748833" y3="0.5948463" z3="4.40566255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45721851" y3="-0.1373742" z3="5.20212614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.15576817" y3="0.51752829" z3="3.67618547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.97746775" y3="0.20043597" z3="3.69894698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.87185387" y3="-0.83112017" z3="3.31088155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.09046175" y3="0.85304753" z3="2.80852392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27284196" y3="0.28894134" z3="4.52133927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.12256893" y3="0.14376932" z3="3.83294455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38230759" y3="1.29747823" z3="4.96340769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47122369" y3="-0.76309096" z3="5.62442694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.756721" y3="-1.71092715" z3="7.85582877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.67893205" y3="-2.29635421" z3="7.68750875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.84412181" y3="-1.25533595" z3="8.86852617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.55010572" y3="-2.66693883" z3="7.88935809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.64869453" y3="-3.3705622" z3="8.74340809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.63660237" y3="-2.06993407" z3="8.08223838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37782554" y3="-3.46778843" z3="6.59962615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28010684" y3="-2.75844779" z3="5.75721085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.31062638" y3="-4.02749005" z3="6.40377033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.19308328" y3="-4.43898739" z3="6.59657913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.22004627" y3="-5.031816" z3="5.66241773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30747247" y3="-5.16755768" z3="7.42380218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.17467883" y3="-3.76384739" z3="6.70953689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3002045" y3="-3.00075958" z3="5.91967562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29845211" y3="-3.25411522" z3="7.68079756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.99706025" y3="-4.4959191" z3="6.60970564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.40785495" y3="-1.58655475" z3="5.46879951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69172918" y3="-0.66195883" z3="6.78546642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85202559" y3="0.03938097" z3="6.81509547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.6943965" y3="2.16390215" z3="9.14422689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.59987609" y3="2.79394496" z3="9.16097157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.82092808" y3="2.83256943" z3="9.24715723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.72605462" y3="1.50771584" z3="10.03259681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5960379" y3="1.34123242" z3="7.86093722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50882333" y3="0.72737394" z3="7.7440662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.55038586" y3="2.02126942" z3="6.9918904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36784652" y3="0.42607207" z3="7.80659009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.43364797" y3="-0.23876195" z3="6.91981769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33604246" y3="-0.24202384" z3="8.68659392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06896131" y3="1.21617887" z3="7.73265055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95210421" y3="2.22312177" z3="7.04565992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31571649" y3="0.99338721" z3="8.5325732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" 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 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.694,2.0033,4.9992;-.9081,2.7576,4.2182;.2809,2.2574,5.4547;-1.4715,2.1077,5.7763;-.6749,.5948,4.4057;-.4572,-.1374,5.2021;.1558,.5175,3.6762;-1.9775,.2004,3.6989;-1.8719,-.8311,3.3109;-2.0905,.853,2.8085;-3.2728,.2889,4.5213;-4.1226,.1438,3.8329;-3.3823,1.2975,4.9634;-3.4712,-.7631,5.6244;-2.7567,-1.7109,7.8558;-3.6789,-2.2964,7.6875;-2.8441,-1.2553,8.8685;-1.5501,-2.6669,7.8894;-1.6487,-3.3706,8.7434;-.6366,-2.0699,8.0822;-1.3778,-3.4678,6.5996;-1.2801,-2.7584,5.7572;-2.3106,-4.0275,6.4038;-.1931,-4.439,6.5966;-.22,-5.0318,5.6624;-.3075,-5.1676,7.4238;1.1747,-3.7638,6.7095;1.3002,-3.0008,5.9197;1.2985,-3.2541,7.6808;1.9971,-4.4959,6.6097;-4.4079,-1.5866,5.4688;-2.6917,-.662,6.7855;-1.852,.0394,6.8151;-6.6944,2.1639,9.1442;-7.5999,2.7939,9.161;-5.8209,2.8326,9.2472;-6.7261,1.5077,10.0326;-6.596,1.3412,7.8609;-7.5088,.7274,7.7441;-6.5504,2.0213,6.9919;-5.3678,.4261,7.8066;-5.4336,-.2388,6.9198;-5.336,-.242,8.6866;-4.069,1.2162,7.7327;-3.9521,2.2231,7.0457;-3.3157,.9934,8.5326;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721554351418</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005206995048 0.001016050382 0.038883408515 0.008513176630</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.005276580 -0.001316305 -0.000112046 0.000179895 0.000325482 0.000452116 0.000703661 0.000754925 0.001148760 0.001766703 0.001978694 0.002758895 0.003532008 0.004348332 0.005300254 0.005531489 0.005960882 0.007335528 0.007378447 0.008905872 0.010699648 0.011504018 0.014213793 0.016040755 0.019077225 0.020220209 0.021883691 0.024554417 0.026297121 0.033035771 0.033647235 0.034132366 0.034610047 0.036549901 0.037748816 0.043394648 0.045463560 0.047147820 0.048723302 0.049722576 0.050037599 0.051307115 0.052346479 0.052803772 0.053511066 0.054819026 0.057677155 0.058321608 0.059743415 0.062203216 0.069155502 0.072215643 0.073911952 0.075373239 0.076166671 0.077648983 0.078192959 0.081567791 0.083411082 0.090849647 0.096566264 0.098823434 0.100554054 0.103551188 0.108560888 0.111052915 0.112393450 0.113650579 0.116609080 0.130715732 0.133964611 0.136691275 0.137832434 0.140131613 0.146164525 0.152865324 0.158188183 0.165983715 0.170655032 0.173637150 0.178058104 0.179928321 0.193347874 0.203632557 0.211596110 0.213332961 0.221965054 0.239477691 0.252333647 0.255776773 0.310226074 0.321216601 0.350873978 0.386150397 0.413937001 0.449209944 0.495644385 0.505894126 0.562632424 0.597039078 0.631227300 0.632937817 0.684592172 0.742357988 0.746781608 0.747888512 0.750617743 0.759124818 0.769755736 0.780219506 0.785562751 0.786327544 0.788947526 0.799082912 0.805948351 0.815491346 0.824071765 0.826132153 0.849142430 0.850292675 0.863667111 0.871165154 0.896245332 0.898056250 0.898658157 0.904187998 0.910718492 0.913041656 0.923242344 0.985461751 1.350014617 1.496628468</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="-0.68984868" y3="2.00307001" z3="5.00033188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.90456174" y3="2.75889381" z3="4.22097205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28678688" y3="2.25440583" z3="5.45352721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.4647543" y3="2.10854073" z3="5.77981059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67573405" y3="0.59517943" z3="4.40528162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45775226" y3="-0.13836073" z3="5.20047211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.15255197" y3="0.51669147" z3="3.67342559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98117579" y3="0.20432161" z3="3.70221268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.87872518" y3="-0.82683912" z3="3.31237607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.09667293" y3="0.85858125" z3="2.81332914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27255049" y3="0.29273828" z3="4.53029706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.12593342" y3="0.14879318" z3="3.84597511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37987562" y3="1.30088304" z3="4.97348831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46585073" y3="-0.76041471" z3="5.63320129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.74613167" y3="-1.70935706" z3="7.86239754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.6707297" y3="-2.29229181" z3="7.69798863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.8280308" y3="-1.25323908" z3="8.87508236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.54246544" y3="-2.66933589" z3="7.89100494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.63968845" y3="-3.37333069" z3="8.74484314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.62669235" y3="-2.07503579" z3="8.0806434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37811699" y3="-3.46897175" z3="6.59966686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28263375" y3="-2.75834974" z3="5.75811817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.31322307" y3="-4.02578899" z3="6.40709655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.19564074" y3="-4.44273674" z3="6.58975196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.22814415" y3="-5.03404237" z3="5.65491772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3076831" y3="-5.172156" z3="7.41646523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.17379997" y3="-3.7703187" z3="6.69731119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.29725907" y3="-3.00701432" z3="5.90742371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30247076" y3="-3.26137688" z3="7.66823878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.99448513" y3="-4.50371618" z3="6.59366898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.40679051" y3="-1.58267778" z3="5.48044058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68233605" y3="-0.66057848" z3="6.7914395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8456026" y3="0.04476154" z3="6.82182435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.70580903" y3="2.17050758" z3="9.12571466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.61647455" y3="2.79988525" z3="9.12208816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.83460213" y3="2.84115751" z3="9.22801723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.74416089" y3="1.5269068" z3="10.02549381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.59633678" y3="1.332503" z3="7.85189864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50711739" y3="0.71748716" z3="7.73730737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54834227" y3="2.00378355" z3="6.97810868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36678746" y3="0.42194275" z3="7.81505753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.4265194" y3="-0.25681501" z3="6.93702902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33513824" y3="-0.23282531" z3="8.70980152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06950604" y3="1.21788213" z3="7.74305207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95422451" y3="2.2267173" z3="7.05874551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32895936" y3="1.00039614" z3="8.54254972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 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:-.6898,2.0031,5.0003;-.9046,2.7589,4.221;.2868,2.2544,5.4535;-1.4648,2.1085,5.7798;-.6757,.5952,4.4053;-.4578,-.1384,5.2005;.1526,.5167,3.6734;-1.9812,.2043,3.7022;-1.8787,-.8268,3.3124;-2.0967,.8586,2.8133;-3.2726,.2927,4.5303;-4.1259,.1488,3.846;-3.3799,1.3009,4.9735;-3.4659,-.7604,5.6332;-2.7461,-1.7094,7.8624;-3.6707,-2.2923,7.698;-2.828,-1.2532,8.8751;-1.5425,-2.6693,7.891;-1.6397,-3.3733,8.7448;-.6267,-2.075,8.0806;-1.3781,-3.469,6.5997;-1.2826,-2.7583,5.7581;-2.3132,-4.0258,6.4071;-.1956,-4.4427,6.5898;-.2281,-5.034,5.6549;-.3077,-5.1722,7.4165;1.1738,-3.7703,6.6973;1.2973,-3.007,5.9074;1.3025,-3.2614,7.6682;1.9945,-4.5037,6.5937;-4.4068,-1.5827,5.4804;-2.6823,-.6606,6.7914;-1.8456,.0448,6.8218;-6.7058,2.1705,9.1257;-7.6165,2.7999,9.1221;-5.8346,2.8412,9.228;-6.7442,1.5269,10.0255;-6.5963,1.3325,7.8519;-7.5071,.7175,7.7373;-6.5483,2.0038,6.9781;-5.3668,.4219,7.8151;-5.4265,-.2568,6.937;-5.3351,-.2328,8.7098;-4.0695,1.2179,7.7431;-3.9542,2.2267,7.0587;-3.329,1.0004,8.5425;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721604971852</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005418807738 0.000852064622 0.029022776349 0.008513379402</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.005324925 -0.002043354 -0.000111792 0.000180008 0.000326514 0.000454098 0.000715600 0.000755901 0.001149251 0.001768689 0.001982364 0.002759858 0.003533514 0.004362886 0.005305111 0.005540237 0.005963355 0.007356205 0.007394640 0.008917575 0.010706439 0.011606548 0.014232452 0.016056560 0.019095437 0.020219089 0.021877580 0.024555828 0.026293968 0.033035878 0.033653170 0.034129350 0.034620386 0.036980936 0.038721200 0.043417855 0.045558380 0.047998304 0.048734893 0.049722601 0.050040285 0.051310026 0.052346366 0.052810124 0.053500879 0.054809776 0.057677546 0.058321148 0.059723434 0.062211499 0.069157275 0.072217644 0.074024667 0.075369397 0.076168480 0.077650939 0.078196453 0.081579826 0.083410292 0.090849251 0.096569664 0.098823517 0.100559441 0.103574450 0.108563221 0.111058200 0.112391156 0.113650546 0.116611475 0.130726855 0.133978014 0.136693367 0.137832767 0.140125912 0.146165076 0.152886457 0.159067220 0.166005483 0.170655633 0.173635677 0.178257349 0.179934911 0.193348066 0.203731787 0.211615921 0.213342044 0.222039878 0.239480366 0.252337098 0.255793993 0.310225545 0.321239626 0.350875136 0.386146164 0.413935216 0.449209893 0.495648016 0.505895680 0.562632731 0.597039117 0.631245975 0.635202721 0.684592119 0.742364103 0.747831251 0.748740091 0.750639758 0.759129731 0.769756341 0.780548328 0.785566910 0.786329956 0.789152449 0.799085313 0.805949444 0.815490869 0.824061549 0.826133198 0.849725725 0.850638017 0.863674696 0.871171438 0.896258632 0.898077191 0.898658417 0.904189393 0.910727303 0.913395505 0.923242143 0.985461044 1.350126341 1.496809193</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="-0.68656437" y3="2.00303549" z3="5.00124881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.90120768" y3="2.75920345" z3="4.22232524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29138301" y3="2.25251965" z3="5.45243361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.45966451" y3="2.10962888" z3="5.78232388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67626162" y3="0.59523699" z3="4.40633269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45783535" y3="-0.13859062" z3="5.20107099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.15007247" y3="0.51537263" z3="3.67242604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98428253" y3="0.20665423" z3="3.70703047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.88404193" y3="-0.82381891" z3="3.31504513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.10232833" y3="0.86247469" z3="2.81960956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27258712" y3="0.29502277" z3="4.54007431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46204652" y3="-0.75867233" z3="5.64301728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.81069443" y3="-1.24824342" z3="8.88422466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.61636794" y3="-2.07672946" z3="8.07774395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.37962152" y3="-3.46649961" z3="6.59891002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28540812" y3="-2.7552462" z3="5.75775999">
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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="-0.23919741" y3="-5.03399687" z3="5.64651689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31149188" y3="-5.17486182" z3="7.408105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.17153005" y3="-3.77679847" z3="6.68491414">
                           <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="1.9893668" y3="-4.51275124" z3="6.5765577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.39844893" y3="-1.58529899" z3="5.49157007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67752009" y3="-0.6558768" z3="6.80001505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84255849" y3="0.05119256" z3="6.82904135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72032411" y3="2.18020795" z3="9.10761573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.6303116" y3="2.806468" z3="9.09306538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.85138837" y3="2.85512175" z3="9.20568064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.76062443" y3="1.54741859" z3="10.01410094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50589272" y3="0.70007521" z3="7.73009781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54707285" y3="1.98183766" z3="6.95924627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36406852" y3="0.41705316" z3="7.82812146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41597894" y3="-0.25726921" z3="6.95301461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.34194013" y3="-0.23567373" z3="8.7149892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06945102" y3="1.21406563" z3="7.75555294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95816224" y3="2.22371234" z3="7.0708594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3157875" y3="0.99380256" z3="8.55320604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 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:-.6866,2.003,5.0012;-.9012,2.7592,4.2223;.2914,2.2525,5.4524;-1.4597,2.1096,5.7823;-.6763,.5952,4.4063;-.4578,-.1386,5.2011;.1501,.5154,3.6724;-1.9843,.2067,3.707;-1.884,-.8238,3.315;-2.1023,.8625,2.8196;-3.2726,.295,4.5401;-4.1282,.1515,3.8589;-3.3775,1.3029,4.9844;-3.462,-.7587,5.643;-2.7364,-1.7047,7.8711;-3.663,-2.2859,7.7125;-2.8107,-1.2482,8.8842;-1.5351,-2.6678,7.892;-1.6301,-3.3726,8.7454;-.6164,-2.0767,8.0777;-1.3796,-3.4665,6.5989;-1.2854,-2.7552,5.7578;-2.3175,-4.0198,6.41;-.2006,-4.4444,6.5822;-.2392,-5.034,5.6465;-.3115,-5.1749,7.4081;1.1715,-3.7768,6.6849;1.2941,-3.0127,5.8957;1.306,-3.2698,7.656;1.9894,-4.5128,6.5766;-4.3984,-1.5853,5.4916;-2.6775,-.6559,6.8;-1.8426,.0512,6.829;-6.7203,2.1802,9.1076;-7.6303,2.8065,9.0931;-5.8514,2.8551,9.2057;-6.7606,1.5474,10.0141;-6.5987,1.3238,7.8458;-7.5059,.7001,7.7301;-6.5471,1.9818,6.9592;-5.3641,.4171,7.8281;-5.416,-.2573,6.953;-5.3419,-.2357,8.715;-4.0695,1.2141,7.7556;-3.9582,2.2237,7.0709;-3.3158,.9938,8.5532;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721638009626</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006930085089 0.001019477542 0.031366084975 0.008511504825</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.005801618 -0.002562951 -0.000110298 0.000180303 0.000327839 0.000465159 0.000719088 0.000757381 0.001149567 0.001768300 0.001982624 0.002759866 0.003533336 0.004363177 0.005306395 0.005540197 0.005963138 0.007361963 0.007402860 0.008927116 0.010706118 0.011728389 0.014257972 0.016282932 0.019112024 0.020262099 0.022258693 0.024583246 0.026312036 0.033035821 0.033673668 0.034140838 0.034655037 0.037146886 0.039701862 0.043424888 0.045596270 0.048644663 0.049721988 0.050001963 0.050243931 0.051311316 0.052349423 0.052818568 0.053623410 0.054830162 0.057690319 0.058321076 0.059732431 0.062210799 0.069159687 0.072220196 0.074085749 0.075398231 0.076167900 0.077655410 0.078200045 0.081632749 0.083607456 0.090849704 0.096572247 0.098824245 0.100560961 0.103586540 0.108565590 0.111076145 0.112410533 0.113650483 0.116612065 0.130730307 0.134038693 0.136779974 0.137848988 0.140160966 0.146169698 0.152885135 0.159793060 0.166045450 0.170664484 0.173641345 0.178459892 0.179940223 0.193348414 0.203900952 0.211613432 0.213344496 0.222045749 0.239487238 0.252331526 0.255799088 0.310229076 0.321258209 0.350883409 0.386253503 0.413938240 0.449214543 0.495654644 0.505895387 0.562637832 0.597039482 0.631256547 0.639314874 0.684593409 0.742366088 0.747853530 0.750170318 0.750830577 0.759133780 0.769756661 0.781967063 0.785586015 0.786336732 0.789440635 0.799085699 0.805949473 0.815491477 0.824314160 0.826133056 0.849923773 0.851239655 0.863675226 0.871173231 0.896315144 0.898115277 0.898686356 0.904189413 0.910739219 0.913912688 0.923242175 0.985472861 1.350135934 1.496882499</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="-0.68506575" y3="2.00322823" z3="5.00285179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.89894271" y3="2.75868901" z3="4.22294797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29363293" y3="2.25162982" z3="5.4530667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.45749809" y3="2.11227812" z3="5.78431533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67763567" y3="0.59454784" z3="4.40968071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45987203" y3="-0.13864267" z3="5.20532784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14795107" y3="0.51226511" z3="3.67518447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98692185" y3="0.20755578" z3="3.7118628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.8881812" y3="-0.82255353" z3="3.31843434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.10642712" y3="0.864727" z3="2.82573245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27293226" y3="0.29493521" z3="4.54832496">
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                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13065884" y3="0.1509408" z3="3.8696138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37710734" y3="1.30210372" z3="4.99408434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45423352" y3="-0.76087024" z3="5.65023535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.7288323" y3="-1.69641349" z3="7.88270412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.65736265" y3="-2.27665157" z3="7.73100576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.79499634" y3="-1.23953942" z3="8.89606592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.52885282" y3="-2.66085753" z3="7.89364594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.61892698" y3="-3.36712155" z3="8.74640895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.6083853" y3="-2.07095902" z3="8.07403141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38379932" y3="-3.45673253" z3="6.5976247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28886733" y3="-2.7440525" z3="5.75787199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.325902" y3="-4.00332301" z3="6.41066031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.21040675" y3="-4.44105742" z3="6.57410494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.25555496" y3="-5.02815594" z3="5.63711174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32259442" y3="-5.17279466" z3="7.39869945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.16561056" y3="-3.78106539" z3="6.67396101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28996305" y3="-3.0161633" z3="5.8857901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30557728" y3="-3.27640072" z3="7.64561629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97910581" y3="-4.52125456" z3="6.5619277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37872409" y3="-1.59992632" z3="5.49474541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67615883" y3="-0.6469383" z3="6.81206186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84549921" y3="0.06551785" z3="6.84017707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71910745" y3="2.17955287" z3="9.08941473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.63174561" y3="2.80767586" z3="9.0616993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.85010031" y3="2.85417337" z3="9.18500916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.76585962" y3="1.55611138" z3="10.0040453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.59539932" y3="1.31542398" z3="7.8346467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50359077" y3="0.69464295" z3="7.72427645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54096811" y3="1.96982442" z3="6.95012425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36431788" y3="0.40755013" z3="7.82682689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.41312972" y3="-0.28364098" z3="6.95828054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.34488328" y3="-0.2335942" z3="8.73270221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06602472" y3="1.20322571" z3="7.75981759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94959484" y3="2.21393278" z3="7.0787267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33074822" y3="0.98863312" z3="8.5664409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 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:-.6851,2.0032,5.0029;-.8989,2.7587,4.2229;.2936,2.2516,5.4531;-1.4575,2.1123,5.7843;-.6776,.5945,4.4097;-.4599,-.1386,5.2053;.148,.5123,3.6752;-1.9869,.2076,3.7119;-1.8882,-.8226,3.3184;-2.1064,.8647,2.8257;-3.2729,.2949,4.5483;-4.1307,.1509,3.8696;-3.3771,1.3021,4.9941;-3.4542,-.7609,5.6502;-2.7288,-1.6964,7.8827;-3.6574,-2.2767,7.731;-2.795,-1.2395,8.8961;-1.5289,-2.6609,7.8936;-1.6189,-3.3671,8.7464;-.6084,-2.071,8.074;-1.3838,-3.4567,6.5976;-1.2889,-2.7441,5.7579;-2.3259,-4.0033,6.4107;-.2104,-4.4411,6.5741;-.2556,-5.0282,5.6371;-.3226,-5.1728,7.3987;1.1656,-3.7811,6.674;1.29,-3.0162,5.8858;1.3056,-3.2764,7.6456;1.9791,-4.5213,6.5619;-4.3787,-1.5999,5.4947;-2.6762,-.6469,6.8121;-1.8455,.0655,6.8402;-6.7191,2.1796,9.0894;-7.6317,2.8077,9.0617;-5.8501,2.8542,9.185;-6.7659,1.5561,10.004;-6.5954,1.3154,7.8346;-7.5036,.6946,7.7243;-6.541,1.9698,6.9501;-5.3643,.4076,7.8268;-5.4131,-.2836,6.9583;-5.3449,-.2336,8.7327;-4.066,1.2032,7.7598;-3.9496,2.2139,7.0787;-3.3307,.9886,8.5664;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721695591054</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005703401539 0.000953761702 0.023636286903 0.008511817800</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.006743977 -0.001517224 -0.000110622 0.000181789 0.000327886 0.000467213 0.000730612 0.000796321 0.001152730 0.001783196 0.001985477 0.002759896 0.003533402 0.004363258 0.005307349 0.005540546 0.005969474 0.007362499 0.007404400 0.008928769 0.010708601 0.011715898 0.014257622 0.016285331 0.019113377 0.020264602 0.022334793 0.024601598 0.026325676 0.033035791 0.033681110 0.034157650 0.034738399 0.037168267 0.039915418 0.043424621 0.045605271 0.048649213 0.049722500 0.050037975 0.051306032 0.052288026 0.052493431 0.052856401 0.054013240 0.054854371 0.057715158 0.058320789 0.059738127 0.062210518 0.069178083 0.072223793 0.074269269 0.075464604 0.076167696 0.077661288 0.078199486 0.081672506 0.083747552 0.090855807 0.096579076 0.098834347 0.100581504 0.103590915 0.108567309 0.111086316 0.112429308 0.113650443 0.116612034 0.130730469 0.134091366 0.136881599 0.137889626 0.140233322 0.146179445 0.152886813 0.160424778 0.166111080 0.170677827 0.173663221 0.178566559 0.179940035 0.193349979 0.204246811 0.211613585 0.213359201 0.222061254 0.239530143 0.252328491 0.255811064 0.310232698 0.321264026 0.350884715 0.386301933 0.413942945 0.449218190 0.495687526 0.505918930 0.562643955 0.597040253 0.631260326 0.642699749 0.684596259 0.742367057 0.747858724 0.750444481 0.751351480 0.759138280 0.769757572 0.784027888 0.785664956 0.786369368 0.789783775 0.799085826 0.805950649 0.815491797 0.824400630 0.826134214 0.850008818 0.852875327 0.863683353 0.871173696 0.896350922 0.898148352 0.898715923 0.904190201 0.910740827 0.914374651 0.923244140 0.985478620 1.350333586 1.496910497</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="-0.68192192" y3="2.00255084" z3="5.00497486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.89618771" y3="2.75855145" z3="4.2256259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29806606" y3="2.24925547" z3="5.45347687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.45274795" y3="2.11273694" z3="5.78794096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67771137" y3="0.59397334" z3="4.41149604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45935993" y3="-0.13965153" z3="5.20661469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14605524" y3="0.51069268" z3="3.67509003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98935508" y3="0.20876461" z3="3.71722083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.89285832" y3="-0.82112711" z3="3.3225753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.11173802" y3="0.86676836" z3="2.83205022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27180388" y3="0.29612859" z3="4.55929386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1326791" y3="0.15100887" z3="3.88460507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3747958" y3="1.30352205" z3="5.00511374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.44746074" y3="-0.75919559" z3="5.66228813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.71661201" y3="-1.69256222" z3="7.89253503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.64700738" y3="-2.27108264" z3="7.74644975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.77476011" y3="-1.23653759" z3="8.90659648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.51928026" y3="-2.66100751" z3="7.89468186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.60692835" y3="-3.3685917" z3="8.74665685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.59549507" y3="-2.07487155" z3="8.07092864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38393304" y3="-3.45559408" z3="6.59672479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.29048069" y3="-2.74185498" z3="5.75760862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.32911851" y3="-3.99816155" z3="6.41356549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.21437051" y3="-4.4443079" z3="6.5652545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.2664167" y3="-5.02889959" z3="5.62698107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32505916" y3="-5.17779254" z3="7.38866125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.16468311" y3="-3.78963352" z3="6.65973257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28779799" y3="-3.02323071" z3="5.87267843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31135079" y3="-3.28788958" z3="7.63197954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.97499399" y3="-4.53241742" z3="6.54180941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36910396" y3="-1.60183045" z3="5.50905236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66996053" y3="-0.64161287" z3="6.82253014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84207843" y3="0.07403132" z3="6.85077127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.73399865" y3="2.18849001" z3="9.07098605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.64462928" y3="2.80858921" z3="9.04375862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.86814441" y3="2.86824679" z3="9.16137287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.77648678" y3="1.57031727" z3="9.9845276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60209577" y3="1.31162075" z3="7.826574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50692042" y3="0.68562455" z3="7.71609545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54353376" y3="1.9527765" z3="6.92767183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36579425" y3="0.40628851" z3="7.83751846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40773695" y3="-0.28870227" z3="6.97352403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.34932942" y3="-0.23060393" z3="8.74012563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07062589" y3="1.2064067" z3="7.76949998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95885044" y3="2.2183247" z3="7.0867582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32954543" y3="0.99294549" z3="8.57591096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 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:-.6819,2.0026,5.005;-.8962,2.7586,4.2256;.2981,2.2493,5.4535;-1.4527,2.1127,5.7879;-.6777,.594,4.4115;-.4594,-.1397,5.2066;.1461,.5107,3.6751;-1.9894,.2088,3.7172;-1.8929,-.8211,3.3226;-2.1117,.8668,2.8321;-3.2718,.2961,4.5593;-4.1327,.151,3.8846;-3.3748,1.3035,5.0051;-3.4475,-.7592,5.6623;-2.7166,-1.6926,7.8925;-3.647,-2.2711,7.7464;-2.7748,-1.2365,8.9066;-1.5193,-2.661,7.8947;-1.6069,-3.3686,8.7467;-.5955,-2.0749,8.0709;-1.3839,-3.4556,6.5967;-1.2905,-2.7419,5.7576;-2.3291,-3.9982,6.4136;-.2144,-4.4443,6.5653;-.2664,-5.0289,5.627;-.3251,-5.1778,7.3887;1.1647,-3.7896,6.6597;1.2878,-3.0232,5.8727;1.3114,-3.2879,7.632;1.975,-4.5324,6.5418;-4.3691,-1.6018,5.5091;-2.67,-.6416,6.8225;-1.8421,.074,6.8508;-6.734,2.1885,9.071;-7.6446,2.8086,9.0438;-5.8681,2.8682,9.1614;-6.7765,1.5703,9.9845;-6.6021,1.3116,7.8266;-7.5069,.6856,7.7161;-6.5435,1.9528,6.9277;-5.3658,.4063,7.8375;-5.4077,-.2887,6.9735;-5.3493,-.2306,8.7401;-4.0706,1.2064,7.7695;-3.9589,2.2183,7.0868;-3.3295,.9929,8.5759;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721743972962</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004813944389 0.000817113538 0.043167598036 0.008513392737</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007014046 -0.001936692 -0.000110866 0.000182247 0.000328387 0.000468181 0.000732251 0.000807110 0.001155126 0.001817859 0.002024508 0.002763203 0.003539552 0.004378958 0.005312924 0.005544516 0.006000309 0.007363618 0.007427635 0.008935971 0.010719014 0.011812403 0.014312014 0.016365280 0.019130870 0.020269859 0.022425243 0.024607491 0.026325827 0.033035730 0.033682998 0.034181805 0.034946594 0.037168302 0.039902558 0.043428041 0.045604964 0.048660673 0.049722408 0.050046355 0.051310647 0.052343018 0.052810386 0.053376772 0.054814263 0.055016990 0.057711453 0.058320675 0.059781611 0.062214033 0.069199646 0.072228803 0.074719745 0.075542268 0.076167210 0.077672097 0.078200705 0.081681704 0.083742342 0.090874601 0.096588074 0.098844397 0.100594282 0.103590761 0.108568399 0.111087794 0.112432798 0.113650290 0.116612028 0.130731525 0.134116040 0.136916505 0.137902970 0.140234593 0.146187282 0.152890883 0.160687824 0.166142964 0.170687143 0.173675956 0.178559797 0.179944889 0.193353322 0.204412313 0.211627292 0.213373641 0.222071676 0.239578876 0.252321562 0.255862860 0.310242918 0.321288835 0.350886793 0.387106993 0.413999554 0.449228555 0.496146237 0.506241650 0.562662887 0.597042446 0.631262218 0.643143287 0.684607882 0.742367045 0.747859930 0.750447329 0.751352243 0.759138309 0.769759144 0.785043339 0.785958779 0.786565979 0.789809701 0.799095681 0.805950964 0.815504102 0.824450281 0.826141639 0.850024668 0.854714980 0.863683975 0.871181774 0.896356071 0.898151739 0.898717249 0.904193826 0.910740785 0.914477316 0.923245554 0.985601741 1.350820632 1.496922734</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="-0.67983093" y3="2.00279538" z3="5.00676387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.8934794" y3="2.7582391" z3="4.22685114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30054874" y3="2.24872101" z3="5.45441886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.44986863" y3="2.11457862" z3="5.78999719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.6782269" y3="0.59359893" z3="4.41489347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45969357" y3="-0.13937491" z3="5.21054301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14430736" y3="0.50860631" z3="3.67729813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99148896" y3="0.20933006" z3="3.72324941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.89600912" y3="-0.82007037" z3="3.32740284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.11595598" y3="0.86832845" z3="2.83913798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27161871" y3="0.29551894" z3="4.56858703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13376313" y3="0.14921589" z3="3.89624399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37417641" y3="1.30266608" z3="5.01459973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.44096584" y3="-0.76114575" z3="5.671227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.70547604" y3="-1.68663672" z3="7.90349348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.63802977" y3="-2.26370263" z3="7.76488231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.75524173" y3="-1.22930053" z3="8.91743417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.51029359" y3="-2.65725783" z3="7.89627508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.59392819" y3="-3.36622541" z3="8.74750042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.58430994" y3="-2.07324853" z3="8.06739226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38571959" y3="-3.44908719" z3="6.5955701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.29221508" y3="-2.73384788" z3="5.75793387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.33490011" y3="-3.98523505" z3="6.41514253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.22180774" y3="-4.44405256" z3="6.55590017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.28100526" y3="-5.02535268" z3="5.61610078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33297036" y3="-5.17946456" z3="7.37734016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.16096585" y3="-3.79707462" z3="6.64657857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28499412" y3="-3.02917458" z3="5.86127485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31408347" y3="-3.29870797" z3="7.619496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.96684734" y3="-4.54380968" z3="6.523326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35445326" y3="-1.61262218" z3="5.51643205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66392046" y3="-0.63695776" z3="6.83267355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84154304" y3="0.08496636" z3="6.86030289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.74174672" y3="2.1920303" z3="9.05520184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.6594906" y3="2.81653422" z3="9.00059102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.87721638" y3="2.87274769" z3="9.14374876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.79521437" y3="1.58985766" z3="9.98709001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60065854" y3="1.30148964" z3="7.81932138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50510848" y3="0.67450418" z3="7.71099727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54068494" y3="1.93912482" z3="6.92353361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36559279" y3="0.40060727" z3="7.83946846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.40307317" y3="-0.29733545" z3="6.98007207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35464639" y3="-0.22887234" z3="8.74952904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07165907" y3="1.20249589" z3="7.77512592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95908787" y3="2.21331247" z3="7.0929299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33064462" y3="0.98974416" z3="8.58401607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 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:-.6798,2.0028,5.0068;-.8935,2.7582,4.2269;.3005,2.2487,5.4544;-1.4499,2.1146,5.79;-.6782,.5936,4.4149;-.4597,-.1394,5.2105;.1443,.5086,3.6773;-1.9915,.2093,3.7232;-1.896,-.8201,3.3274;-2.116,.8683,2.8391;-3.2716,.2955,4.5686;-4.1338,.1492,3.8962;-3.3742,1.3027,5.0146;-3.441,-.7611,5.6712;-2.7055,-1.6866,7.9035;-3.638,-2.2637,7.7649;-2.7552,-1.2293,8.9174;-1.5103,-2.6573,7.8963;-1.5939,-3.3662,8.7475;-.5843,-2.0732,8.0674;-1.3857,-3.4491,6.5956;-1.2922,-2.7338,5.7579;-2.3349,-3.9852,6.4151;-.2218,-4.4441,6.5559;-.281,-5.0254,5.6161;-.333,-5.1795,7.3773;1.161,-3.7971,6.6466;1.285,-3.0292,5.8613;1.3141,-3.2987,7.6195;1.9668,-4.5438,6.5233;-4.3545,-1.6126,5.5164;-2.6639,-.637,6.8327;-1.8415,.085,6.8603;-6.7417,2.192,9.0552;-7.6595,2.8165,9.0006;-5.8772,2.8727,9.1437;-6.7952,1.5899,9.9871;-6.6007,1.3015,7.8193;-7.5051,.6745,7.711;-6.5407,1.9391,6.9235;-5.3656,.4006,7.8395;-5.4031,-.2973,6.9801;-5.3546,-.2289,8.7495;-4.0717,1.2025,7.7751;-3.9591,2.2133,7.0929;-3.3306,.9897,8.584;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721761223465</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005793134846 0.001115885847 0.028581275966 0.008511766756</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007013502 -0.003699897 -0.000108973 0.000182744 0.000333952 0.000469442 0.000736727 0.000810744 0.001155617 0.001841146 0.002062453 0.002767192 0.003549665 0.004447673 0.005321311 0.005568789 0.006044363 0.007363199 0.007434585 0.008941656 0.010727736 0.011904407 0.014396966 0.016635870 0.019194273 0.020308474 0.023362223 0.024608862 0.026329496 0.033035724 0.033686351 0.034229375 0.035355845 0.037178519 0.040129745 0.043431779 0.045630488 0.048758619 0.049722978 0.050053054 0.051327962 0.052347156 0.052822873 0.053681517 0.054838566 0.056158704 0.057732838 0.058323034 0.060146414 0.062241962 0.069219635 0.072234174 0.075434484 0.075923069 0.076191798 0.077686325 0.078210197 0.081680845 0.083804718 0.090908229 0.096598712 0.098849812 0.100595545 0.103592345 0.108569278 0.111087657 0.112431487 0.113650248 0.116612053 0.130732027 0.134126387 0.136933560 0.137915137 0.140259826 0.146204452 0.152894917 0.160761192 0.166167797 0.170694745 0.173700859 0.178749519 0.179992033 0.193362945 0.204538532 0.211632846 0.213385207 0.222125767 0.239761668 0.252437351 0.255905620 0.310248055 0.321306130 0.350886917 0.388887077 0.414150127 0.449231220 0.497518896 0.507685266 0.562680660 0.597044784 0.631263444 0.643149390 0.684614413 0.742367261 0.747859889 0.750525631 0.751926630 0.759138939 0.769760887 0.785362723 0.786205064 0.787765370 0.789825347 0.799113020 0.805953847 0.815517420 0.824633226 0.826148639 0.850030470 0.857022569 0.863692179 0.871196796 0.896586820 0.898250882 0.898795295 0.904193984 0.910743966 0.914483754 0.923250134 0.985652193 1.351172077 1.496955445</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="-0.67767818" y3="2.0030959" z3="5.00803983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.89103036" y3="2.75780172" z3="4.22726749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30368894" y3="2.24815965" z3="5.45439996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.44676074" y3="2.11711692" z3="5.79218227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67843962" y3="0.59306041" z3="4.41806355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45977839" y3="-0.13900956" z3="5.21456928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14299924" y3="0.50605578" z3="3.67953456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9930" y3="0.20918081" z3="3.72886302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.89875153" y3="-0.82019693" z3="3.33253815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.11962428" y3="0.86853241" z3="2.84538696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27066626" y3="0.29492905" z3="4.57809826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1351767" y3="0.14712412" z3="3.90863066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37271744" y3="1.30217338" z3="5.02415208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.43335199" y3="-0.76142588" z3="5.68165716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6949934" y3="-1.68025697" z3="7.91487305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.62920494" y3="-2.25618292" z3="7.7827907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.73615152" y3="-1.22331355" z3="8.9290107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.50182212" y3="-2.65347904" z3="7.89745403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.581204" y3="-3.36414804" z3="8.74774072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.57337691" y3="-2.07194547" z3="8.06355434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38793315" y3="-3.44275631" z3="6.59418568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.29410928" y3="-2.7259386" z3="5.75790651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.34121759" y3="-3.97248502" z3="6.41647006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.22987286" y3="-4.44409734" z3="6.54671192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.29645747" y3="-5.02244945" z3="5.60551976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.34163349" y3="-5.18116576" z3="7.36670087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.15688369" y3="-3.80493673" z3="6.63331737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28178041" y3="-3.03554309" z3="5.84949835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31685323" y3="-3.31005111" z3="7.60697865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.95812806" y3="-4.55574453" z3="6.50469669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33881889" y3="-1.62114752" z3="5.52633524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66107381" y3="-0.62827162" z3="6.84528823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84031717" y3="0.09528872" z3="6.87081684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75311077" y3="2.19768562" z3="9.03671849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.66343941" y3="2.81316257" z3="8.99184376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.8899554" y3="2.88129134" z3="9.12251953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.80233753" y3="1.59587389" z3="9.95850873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60553607" y3="1.29872448" z3="7.80988549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50612932" y3="0.66362312" z3="7.70234199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54283749" y3="1.9242592" z3="6.89995034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36494613" y3="0.39775985" z3="7.8476643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39561709" y3="-0.31181196" z3="6.99367639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35685351" y3="-0.22432913" z3="8.76256446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06982528" y3="1.19944644" z3="7.78246674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95802984" y3="2.21128803" z3="7.09963644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.34052245" y3="0.99550933" z3="8.59687865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 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:-.6777,2.0031,5.008;-.891,2.7578,4.2273;.3037,2.2482,5.4544;-1.4468,2.1171,5.7922;-.6784,.5931,4.4181;-.4598,-.139,5.2146;.143,.5061,3.6795;-1.993,.2092,3.7289;-1.8988,-.8202,3.3325;-2.1196,.8685,2.8454;-3.2707,.2949,4.5781;-4.1352,.1471,3.9086;-3.3727,1.3022,5.0242;-3.4334,-.7614,5.6817;-2.695,-1.6803,7.9149;-3.6292,-2.2562,7.7828;-2.7362,-1.2233,8.929;-1.5018,-2.6535,7.8975;-1.5812,-3.3641,8.7477;-.5734,-2.0719,8.0636;-1.3879,-3.4428,6.5942;-1.2941,-2.7259,5.7579;-2.3412,-3.9725,6.4165;-.2299,-4.4441,6.5467;-.2965,-5.0224,5.6055;-.3416,-5.1812,7.3667;1.1569,-3.8049,6.6333;1.2818,-3.0355,5.8495;1.3169,-3.3101,7.607;1.9581,-4.5557,6.5047;-4.3388,-1.6211,5.5263;-2.6611,-.6283,6.8453;-1.8403,.0953,6.8708;-6.7531,2.1977,9.0367;-7.6634,2.8132,8.9918;-5.89,2.8813,9.1225;-6.8023,1.5959,9.9585;-6.6055,1.2987,7.8099;-7.5061,.6636,7.7023;-6.5428,1.9243,6.9;-5.3649,.3978,7.8477;-5.3956,-.3118,6.9937;-5.3569,-.2243,8.7626;-4.0698,1.1994,7.7825;-3.958,2.2113,7.0996;-3.3405,.9955,8.5969;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721788013828</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007453319552 0.001263523728 0.040377221179 0.008512823671</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007065576 -0.003841661 -0.000108736 0.000182791 0.000336389 0.000479445 0.000737147 0.000810854 0.001155604 0.001840953 0.002061489 0.002767233 0.003555387 0.004498757 0.005323374 0.005600165 0.006050319 0.007364012 0.007436345 0.008940889 0.010727666 0.011897255 0.014414140 0.016688691 0.019224429 0.020320017 0.024285983 0.024678212 0.026349262 0.033035662 0.033694720 0.034276337 0.035613618 0.037261525 0.040389378 0.043432582 0.045687141 0.048931597 0.049725690 0.050054949 0.051371023 0.052349502 0.052826534 0.053799739 0.054842957 0.056926126 0.057886305 0.058329589 0.061135361 0.062375036 0.069225953 0.072237056 0.075533674 0.076151420 0.077478404 0.077843881 0.078367688 0.081682091 0.084066222 0.090941045 0.096605146 0.098851839 0.100596397 0.103594506 0.108569207 0.111087934 0.112442194 0.113650944 0.116612091 0.130732052 0.134126257 0.136932049 0.137913350 0.140418588 0.146223764 0.152896091 0.160763955 0.166186909 0.170704564 0.173730378 0.179193639 0.180140133 0.193375976 0.204602469 0.211630877 0.213383982 0.222411079 0.240001391 0.252652517 0.255913904 0.310249443 0.321306113 0.350890124 0.390680901 0.414316115 0.449231673 0.499175474 0.512222562 0.562689163 0.597047455 0.631263716 0.643183278 0.684614536 0.742372300 0.747861653 0.750573427 0.753225024 0.759143089 0.769761232 0.785430359 0.786256266 0.788994191 0.790340524 0.799129823 0.805957132 0.815522510 0.824737902 0.826149608 0.850037958 0.859879810 0.863730017 0.871204397 0.897026934 0.898406208 0.899592135 0.904194669 0.910743867 0.914492869 0.923250003 0.985655076 1.351410597 1.497009694</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="-0.67423481" y3="2.00346307" z3="5.00863556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.88859128" y3="2.75766208" z3="4.22758037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30831208" y3="2.24790093" z3="5.45275249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.44152327" y3="2.11916217" z3="5.79418459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67783432" y3="0.59279753" z3="4.41998365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45841446" y3="-0.13873873" z3="5.2168141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14195753" y3="0.50429212" z3="3.67972504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99467108" y3="0.20970566" z3="3.73441433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.90219576" y3="-0.81976796" z3="3.33774972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12400938" y3="0.86910046" z3="2.8512927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26907979" y3="0.29581809" z3="4.58873392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13628573" y3="0.14636119" z3="3.92305239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37006918" y3="1.30345662" z3="5.03398397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4254955" y3="-0.76044446" z3="5.69329707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.68252243" y3="-1.67463544" z3="7.92537716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.61887636" y3="-2.24873144" z3="7.80026253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.71499589" y3="-1.2177535" z3="8.94000919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.49232405" y3="-2.65174855" z3="7.89882607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.56926113" y3="-3.36373334" z3="8.74827336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.56061452" y3="-2.07378586" z3="8.06033702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38871926" y3="-3.43951773" z3="6.59361018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.29517319" y3="-2.72191813" z3="5.75798663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.34560755" y3="-3.96370722" z3="6.41930545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.23593364" y3="-4.44655886" z3="6.53836947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.31014785" y3="-5.02223616" z3="5.59605019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.34718201" y3="-5.18518257" z3="7.35710891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.15464727" y3="-3.8146886" z3="6.61928317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.27931085" y3="-3.04390435" z3="5.83671557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3224086" y3="-3.32320483" z3="7.59345869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.95152782" y3="-4.56908973" z3="6.48437772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32607521" y3="-1.6255877" z3="5.5389684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65327628" y3="-0.62386471" z3="6.85495377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83873744" y3="0.10724225" z3="6.88234045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76217167" y3="2.19778958" z3="9.02062183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.68470229" y3="2.81253227" z3="8.95146654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9039068" y3="2.88818516" z3="9.10387423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.81653037" y3="1.60901115" z3="9.95919053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60722659" y3="1.2894063" z3="7.80183731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50774694" y3="0.65970472" z3="7.69656967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54084215" y3="1.91129643" z3="6.89480086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36829992" y3="0.39520117" z3="7.85004144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.39317108" y3="-0.3179336" z3="7.00149659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.36192975" y3="-0.21975706" z3="8.77010864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0776025" y3="1.20475609" z3="7.78971589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96677249" y3="2.21550283" z3="7.10646593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33937902" y3="0.9965989" z3="8.60388496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 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:-.6742,2.0035,5.0086;-.8886,2.7577,4.2276;.3083,2.2479,5.4528;-1.4415,2.1192,5.7942;-.6778,.5928,4.42;-.4584,-.1387,5.2168;.142,.5043,3.6797;-1.9947,.2097,3.7344;-1.9022,-.8198,3.3377;-2.124,.8691,2.8513;-3.2691,.2958,4.5887;-4.1363,.1464,3.9231;-3.3701,1.3035,5.034;-3.4255,-.7604,5.6933;-2.6825,-1.6746,7.9254;-3.6189,-2.2487,7.8003;-2.715,-1.2178,8.94;-1.4923,-2.6517,7.8988;-1.5693,-3.3637,8.7483;-.5606,-2.0738,8.0603;-1.3887,-3.4395,6.5936;-1.2952,-2.7219,5.758;-2.3456,-3.9637,6.4193;-.2359,-4.4466,6.5384;-.3101,-5.0222,5.5961;-.3472,-5.1852,7.3571;1.1546,-3.8147,6.6193;1.2793,-3.0439,5.8367;1.3224,-3.3232,7.5935;1.9515,-4.5691,6.4844;-4.3261,-1.6256,5.539;-2.6533,-.6239,6.855;-1.8387,.1072,6.8823;-6.7622,2.1978,9.0206;-7.6847,2.8125,8.9515;-5.9039,2.8882,9.1039;-6.8165,1.609,9.9592;-6.6072,1.2894,7.8018;-7.5077,.6597,7.6966;-6.5408,1.9113,6.8948;-5.3683,.3952,7.85;-5.3932,-.3179,7.0015;-5.3619,-.2198,8.7701;-4.0776,1.2048,7.7897;-3.9668,2.2155,7.1065;-3.3394,.9966,8.6039;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721847297586</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006489897815 0.001017876129 0.020354577529 0.008513596979</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007215609 -0.002424344 -0.000100202 0.000183723 0.000336517 0.000490249 0.000740264 0.000812713 0.001156788 0.001842595 0.002069718 0.002767825 0.003555283 0.004518675 0.005323523 0.005602790 0.006055683 0.007364589 0.007456134 0.008948908 0.010727442 0.011933263 0.014415687 0.016688480 0.019230262 0.020318399 0.024424420 0.024815355 0.026365100 0.033035741 0.033709187 0.034326615 0.035634170 0.037424408 0.040427433 0.043432803 0.045723466 0.049044701 0.049730313 0.050054591 0.051414881 0.052349704 0.052826009 0.053804072 0.054957810 0.057195620 0.058070743 0.058342353 0.061819523 0.062816040 0.069226703 0.072238110 0.075566982 0.076152539 0.077640756 0.078093534 0.079371841 0.081690089 0.084479575 0.090959542 0.096605267 0.098853345 0.100599557 0.103595577 0.108569738 0.111094451 0.112489606 0.113652923 0.116612411 0.130733313 0.134125971 0.136929962 0.137912997 0.140510249 0.146231682 0.152895270 0.160762857 0.166207557 0.170713588 0.173769906 0.179446571 0.180488706 0.193391748 0.204672590 0.211665374 0.213391016 0.222863020 0.240343947 0.252900741 0.255918911 0.310265155 0.321324198 0.350894630 0.391258018 0.414397673 0.449239120 0.499745808 0.517275208 0.562688987 0.597050875 0.631264304 0.643189981 0.684617237 0.742376391 0.747864908 0.750585963 0.753930169 0.759147573 0.769761159 0.785464853 0.786280426 0.789171238 0.791132815 0.799129826 0.805963469 0.815529779 0.824911303 0.826150698 0.850047864 0.862070895 0.863924076 0.871206490 0.897239479 0.898420439 0.901293366 0.904241602 0.910743733 0.914492237 0.923249724 0.985832516 1.351574400 1.497017685</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="-0.67216346" y3="2.00470045" z3="5.00895141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.8858533" y3="2.75716409" z3="4.2262156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31049428" y3="2.24935395" z3="5.45215609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.43893507" y3="2.12271766" z3="5.79442899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67753583" y3="0.59269978" z3="4.42390901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45788272" y3="-0.13705458" z3="5.22227902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14127025" y3="0.50170402" z3="3.68295825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99530134" y3="0.20903749" z3="3.74093831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.90364634" y3="-0.82078181" z3="3.34531709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12602013" y3="0.86762942" z3="2.85754066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26796323" y3="0.29548071" z3="4.59726251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13595096" y3="0.14433817" z3="3.93355028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36861952" y3="1.30333126" z3="5.04190744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4190503" y3="-0.76034205" z3="5.70242537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.67111492" y3="-1.66734837" z3="7.93670388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.60970632" y3="-2.23953618" z3="7.81910765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.69464131" y3="-1.20943616" z3="8.95078537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.4837636" y3="-2.64718635" z3="7.90036075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.55687909" y3="-3.36084072" z3="8.74872641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.550006" y3="-2.07175514" z3="8.05707002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39129917" y3="-3.43167616" z3="6.59239483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.29684845" y3="-2.71233847" z3="5.75848658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.35243812" y3="-3.94865747" z3="6.42051483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.24533632" y3="-4.44596822" z3="6.52908831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.32736835" y3="-5.01839404" z3="5.58555804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.35794494" y3="-5.18613149" z3="7.34607942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.14941104" y3="-3.82330347" z3="6.60591789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.27543792" y3="-3.05071798" z3="5.82548669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32464295" y3="-3.33617908" z3="7.58079232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.94079369" y3="-4.58238633" z3="6.46495577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31204125" y3="-1.63341625" z3="5.54757681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64812649" y3="-0.61556233" z3="6.86677142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83617361" y3="0.11775476" z3="6.89143305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77500251" y3="2.20408589" z3="9.00423908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.68994578" y3="2.81559596" z3="8.93528933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91643152" y3="2.89212096" z3="9.08446455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.83104361" y3="1.62108158" z3="9.94262314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60954866" y3="1.28277909" z3="7.79408683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50596797" y3="0.63949895" z3="7.6881382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.54252757" y3="1.89422037" z3="6.87638912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36534966" y3="0.39049026" z3="7.85764722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.38451411" y3="-0.32725292" z3="7.01367406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.36599463" y3="-0.21856105" z3="8.78012736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07454845" y3="1.19875103" z3="7.79615726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96600369" y3="2.2103564" z3="7.11216295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3465306" y3="1.0003906" z3="8.61523907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6722,2.0047,5.009;-.8859,2.7572,4.2262;.3105,2.2494,5.4522;-1.4389,2.1227,5.7944;-.6775,.5927,4.4239;-.4579,-.1371,5.2223;.1413,.5017,3.683;-1.9953,.209,3.7409;-1.9036,-.8208,3.3453;-2.126,.8676,2.8575;-3.268,.2955,4.5973;-4.136,.1443,3.9336;-3.3686,1.3033,5.0419;-3.4191,-.7603,5.7024;-2.6711,-1.6673,7.9367;-3.6097,-2.2395,7.8191;-2.6946,-1.2094,8.9508;-1.4838,-2.6472,7.9004;-1.5569,-3.3608,8.7487;-.55,-2.0718,8.0571;-1.3913,-3.4317,6.5924;-1.2968,-2.7123,5.7585;-2.3524,-3.9487,6.4205;-.2453,-4.446,6.5291;-.3274,-5.0184,5.5856;-.3579,-5.1861,7.3461;1.1494,-3.8233,6.6059;1.2754,-3.0507,5.8255;1.3246,-3.3362,7.5808;1.9408,-4.5824,6.465;-4.312,-1.6334,5.5476;-2.6481,-.6156,6.8668;-1.8362,.1178,6.8914;-6.775,2.2041,9.0042;-7.6899,2.8156,8.9353;-5.9164,2.8921,9.0845;-6.831,1.6211,9.9426;-6.6095,1.2828,7.7941;-7.506,.6395,7.6881;-6.5425,1.8942,6.8764;-5.3653,.3905,7.8576;-5.3845,-.3273,7.0137;-5.366,-.2186,8.7801;-4.0745,1.1988,7.7962;-3.966,2.2104,7.1122;-3.3465,1.0004,8.6152;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721898899049</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004248978865 0.000783921741 0.028059211386 0.008512924350</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007211046 -0.001570378 -0.000099423 0.000184285 0.000353662 0.000561143 0.000741733 0.000814559 0.001157723 0.001843261 0.002085920 0.002768809 0.003555311 0.004521797 0.005323525 0.005604335 0.006086603 0.007365713 0.007490400 0.008951893 0.010729802 0.011994134 0.014417894 0.016741567 0.019229537 0.020317579 0.024419211 0.024818883 0.026366677 0.033035621 0.033724686 0.034377144 0.035648613 0.037558328 0.040425520 0.043435273 0.045737457 0.049075816 0.049732013 0.050061174 0.051436192 0.052349770 0.052825461 0.053822886 0.055122707 0.057340773 0.058219214 0.058396737 0.062003567 0.063521957 0.069225538 0.072239579 0.075580380 0.076152910 0.077651206 0.078114717 0.079883170 0.081690861 0.084684880 0.090976349 0.096605506 0.098862084 0.100624682 0.103595486 0.108571819 0.111104133 0.112552883 0.113658447 0.116613697 0.130737423 0.134131859 0.136928256 0.137915477 0.140512736 0.146232719 0.152897451 0.160761950 0.166225009 0.170721937 0.173794024 0.179553554 0.180797437 0.193398514 0.204774830 0.211704864 0.213415971 0.223456999 0.240496275 0.252954014 0.255976488 0.310298151 0.321381903 0.350904133 0.391259271 0.414396923 0.449249670 0.499840422 0.519778210 0.562696351 0.597052949 0.631265754 0.643343633 0.684631515 0.742381812 0.747872372 0.750588873 0.753997513 0.759148654 0.769762647 0.785476509 0.786298805 0.789194504 0.791278981 0.799140674 0.805964456 0.815560689 0.826098707 0.826462649 0.850070108 0.862794995 0.864314893 0.871248473 0.897268423 0.898423437 0.902221447 0.904348725 0.910747471 0.914490968 0.923266324 0.986327379 1.351701697 1.497060281</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="-0.66865482" y3="2.00663011" z3="5.00699336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.88329756" y3="2.75706882" z3="4.22243169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31553024" y3="2.25141258" z3="5.44745588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.43373992" y3="2.12790949" z3="5.79398425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67635917" y3="0.5928206" z3="4.42583699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45699421" y3="-0.13486049" z3="5.22624956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14161481" y3="0.49872462" z3="3.68436803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99551172" y3="0.20887393" z3="3.74556601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.90489371" y3="-0.82119274" z3="3.35020641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12897161" y3="0.86707614" z3="2.86216933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26516544" y3="0.29548001" z3="4.60669854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13632649" y3="0.14298177" z3="3.94655203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36500686" y3="1.30347005" z3="5.05118732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.40958384" y3="-0.75987242" z3="5.71317682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.65993123" y3="-1.65713254" z3="7.9489959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.60024678" y3="-2.22837303" z3="7.84064803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.67315945" y3="-1.19833127" z3="8.96296971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.47515311" y3="-2.64015535" z3="7.90231348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.54427972" y3="-3.35459977" z3="8.75051665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.53790173" y3="-2.0678157" z3="8.0525677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39468405" y3="-3.42382957" z3="6.59271083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.29892731" y3="-2.70424718" z3="5.75916439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36041652" y3="-3.93349403" z3="6.42454949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25628782" y3="-4.44601219" z3="6.52201313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.34723866" y3="-5.01591969" z3="5.5775624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.37019433" y3="-5.18707478" z3="7.33812821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.14351106" y3="-3.83344479" z3="6.5930393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.27118005" y3="-3.06015237" z3="5.81343076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32725757" y3="-3.34951579" z3="7.56819231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92875822" y3="-4.59782929" z3="6.44640203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29489859" y3="-1.64086126" z3="5.55784008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64479013" y3="-0.60630278" z3="6.87795872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83780324" y3="0.1330505" z3="6.90277356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78086358" y3="2.19746675" z3="8.99003455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.70474904" y3="2.8046134" z3="8.90723012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92643714" y3="2.89387588" z3="9.07140448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.83906206" y3="1.61882443" z3="9.92951081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.61020869" y3="1.27464393" z3="7.78551673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50728677" y3="0.64045452" z3="7.67963295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.53556703" y3="1.88322451" z3="6.86906353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36824626" y3="0.38497081" z3="7.85905958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.38148031" y3="-0.34054664" z3="7.02005749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37027649" y3="-0.21790425" z3="8.78647769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07835681" y3="1.19776364" z3="7.8019119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96881607" y3="2.2089401" z3="7.11814108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35005248" y3="0.99964757" z3="8.62519445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6687,2.0066,5.007;-.8833,2.7571,4.2224;.3155,2.2514,5.4475;-1.4337,2.1279,5.794;-.6764,.5928,4.4258;-.457,-.1349,5.2262;.1416,.4987,3.6844;-1.9955,.2089,3.7456;-1.9049,-.8212,3.3502;-2.129,.8671,2.8622;-3.2652,.2955,4.6067;-4.1363,.143,3.9466;-3.365,1.3035,5.0512;-3.4096,-.7599,5.7132;-2.6599,-1.6571,7.949;-3.6002,-2.2284,7.8406;-2.6732,-1.1983,8.963;-1.4752,-2.6402,7.9023;-1.5443,-3.3546,8.7505;-.5379,-2.0678,8.0526;-1.3947,-3.4238,6.5927;-1.2989,-2.7042,5.7592;-2.3604,-3.9335,6.4245;-.2563,-4.446,6.522;-.3472,-5.0159,5.5776;-.3702,-5.1871,7.3381;1.1435,-3.8334,6.593;1.2712,-3.0602,5.8134;1.3273,-3.3495,7.5682;1.9288,-4.5978,6.4464;-4.2949,-1.6409,5.5578;-2.6448,-.6063,6.878;-1.8378,.1331,6.9028;-6.7809,2.1975,8.99;-7.7047,2.8046,8.9072;-5.9264,2.8939,9.0714;-6.8391,1.6188,9.9295;-6.6102,1.2746,7.7855;-7.5073,.6405,7.6796;-6.5356,1.8832,6.8691;-5.3682,.385,7.8591;-5.3815,-.3405,7.0201;-5.3703,-.2179,8.7865;-4.0784,1.1978,7.8019;-3.9688,2.2089,7.1181;-3.3501,.9996,8.6252;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721931263620</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004843545318 0.000754837956 0.023442520598 0.008512161857</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007196434 -0.001501955 -0.000080216 0.000187356 0.000357435 0.000670653 0.000741342 0.000821095 0.001161751 0.001849396 0.002116661 0.002770789 0.003555633 0.004522832 0.005325287 0.005627663 0.006187358 0.007367416 0.007564238 0.008955708 0.010733014 0.012047437 0.014418891 0.016803463 0.019230046 0.020317517 0.024428045 0.024819374 0.026367522 0.033035599 0.033735475 0.034423225 0.035827595 0.037633133 0.040427213 0.043439104 0.045739330 0.049086330 0.049732375 0.050071458 0.051448086 0.052349847 0.052824558 0.053852415 0.055390274 0.057361108 0.058254902 0.058467274 0.062062634 0.064361878 0.069230247 0.072240293 0.075594448 0.076152496 0.077656702 0.078122612 0.079992067 0.081693151 0.084786913 0.091008664 0.096605623 0.098881098 0.100657646 0.103595447 0.108571500 0.111102900 0.112558510 0.113658643 0.116614373 0.130740795 0.134175358 0.136956720 0.137920458 0.140511905 0.146233858 0.152909150 0.160785142 0.166238597 0.170725561 0.173812545 0.179618469 0.181251856 0.193402487 0.204823856 0.211725327 0.213424454 0.223603548 0.240574523 0.252952718 0.256096319 0.310337896 0.321461782 0.350905115 0.391262503 0.414396871 0.449252747 0.499847832 0.520641216 0.562702403 0.597056485 0.631271134 0.643338280 0.684633522 0.742382504 0.747875576 0.750588511 0.753999297 0.759148797 0.769765939 0.785477473 0.786298788 0.789267592 0.791294855 0.799163773 0.805964665 0.815589172 0.826144196 0.828500239 0.850085729 0.863131512 0.864870044 0.871310061 0.897271385 0.898438673 0.902723945 0.904490730 0.910751107 0.914720177 0.923268503 0.986565217 1.351859962 1.497236739</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="-0.66689769" y3="2.00914094" z3="5.00659999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.88113831" y3="2.75682889" z3="4.21934984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31674213" y3="2.25552451" z3="5.44655021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.43213898" y3="2.13294128" z3="5.7926325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67484389" y3="0.59348781" z3="4.43055503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45528748" y3="-0.13144737" z3="5.23345228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14285471" y3="0.49673616" z3="3.68914746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99421877" y3="0.20748443" z3="3.752166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.90379577" y3="-0.82350957" z3="3.35915355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12812617" y3="0.86363393" z3="2.86749465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26323671" y3="0.29530761" z3="4.61377351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13402617" y3="0.13997413" z3="3.95488608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36323838" y3="1.30392483" z3="5.05652569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.40326769" y3="-0.75864717" z3="5.721335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.64916199" y3="-1.64854486" z3="7.95942835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.59135549" y3="-2.21808715" z3="7.85914081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.65323029" y3="-1.18905693" z3="8.97276465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.46742128" y3="-2.63433964" z3="7.90282193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.5328177" y3="-3.35047824" z3="8.74970492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.52833285" y3="-2.06474343" z3="8.04841201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39793601" y3="-3.41488939" z3="6.59099231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.30027326" y3="-2.69387057" z3="5.7589714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36818267" y3="-3.9160359" z3="6.42474424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26724153" y3="-4.44494767" z3="6.51313076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.36546813" y3="-5.01097457" z3="5.56743833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38333713" y3="-5.18785955" z3="7.32717041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13660331" y3="-3.84240107" z3="6.58124405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26656994" y3="-3.06729646" z3="5.8038857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32688136" y3="-3.3632239" z3="7.55710759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91607404" y3="-4.61155337" z3="6.4292957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27904727" y3="-1.64788125" z3="5.56558997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64038938" y3="-0.59708358" z3="6.8888588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83643724" y3="0.14504868" z3="6.91131283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79014247" y3="2.20134829" z3="8.97413578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.70510368" y3="2.81132869" z3="8.88688416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93393202" y3="2.8917528" z3="9.05198129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.85579728" y3="1.63423028" z3="9.92679314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.61181405" y3="1.26349922" z3="7.77847701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50542769" y3="0.617012" z3="7.67303986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5381593" y3="1.86385215" z3="6.85458753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36581538" y3="0.3770548" z3="7.86511889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3761767" y3="-0.35258761" z3="7.0312892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37152149" y3="-0.21863539" z3="8.79806789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07772802" y3="1.1920797" z3="7.80633394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97261535" y3="2.2044448" z3="7.12162728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35461263" y3="1.00191493" z3="8.63391575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6669,2.0091,5.0066;-.8811,2.7568,4.2193;.3167,2.2555,5.4466;-1.4321,2.1329,5.7926;-.6748,.5935,4.4306;-.4553,-.1314,5.2335;.1429,.4967,3.6891;-1.9942,.2075,3.7522;-1.9038,-.8235,3.3592;-2.1281,.8636,2.8675;-3.2632,.2953,4.6138;-4.134,.14,3.9549;-3.3632,1.3039,5.0565;-3.4033,-.7586,5.7213;-2.6492,-1.6485,7.9594;-3.5914,-2.2181,7.8591;-2.6532,-1.1891,8.9728;-1.4674,-2.6343,7.9028;-1.5328,-3.3505,8.7497;-.5283,-2.0647,8.0484;-1.3979,-3.4149,6.591;-1.3003,-2.6939,5.759;-2.3682,-3.916,6.4247;-.2672,-4.4449,6.5131;-.3655,-5.011,5.5674;-.3833,-5.1879,7.3272;1.1366,-3.8424,6.5812;1.2666,-3.0673,5.8039;1.3269,-3.3632,7.5571;1.9161,-4.6116,6.4293;-4.279,-1.6479,5.5656;-2.6404,-.5971,6.8889;-1.8364,.145,6.9113;-6.7901,2.2013,8.9741;-7.7051,2.8113,8.8869;-5.9339,2.8918,9.052;-6.8558,1.6342,9.9268;-6.6118,1.2635,7.7785;-7.5054,.617,7.673;-6.5382,1.8639,6.8546;-5.3658,.3771,7.8651;-5.3762,-.3526,7.0313;-5.3715,-.2186,8.7981;-4.0777,1.1921,7.8063;-3.9726,2.2044,7.1216;-3.3546,1.0019,8.6339;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721950160248</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006415774349 0.000884497924 0.022796974219 0.008513106870</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007185292 -0.001926161 -0.000080391 0.000188680 0.000360966 0.000737538 0.000798599 0.000835969 0.001170058 0.001864469 0.002162690 0.002772574 0.003560957 0.004549230 0.005330421 0.005662092 0.006350545 0.007368049 0.007620377 0.008956217 0.010737074 0.012066061 0.014421140 0.016819991 0.019232144 0.020315423 0.024444737 0.024824306 0.026367235 0.033035424 0.033739937 0.034442804 0.036349450 0.037674551 0.040430809 0.043442946 0.045740268 0.049088192 0.049732241 0.050079560 0.051455609 0.052349857 0.052824093 0.053872572 0.055618313 0.057358650 0.058260564 0.058491559 0.062096837 0.065580144 0.069253871 0.072241397 0.075595036 0.076152238 0.077659425 0.078123428 0.079980968 0.081692794 0.084850540 0.091072531 0.096606265 0.098920138 0.100712754 0.103595624 0.108571426 0.111116468 0.112580752 0.113658445 0.116614446 0.130742263 0.134238495 0.137044458 0.137948519 0.140543893 0.146259992 0.152935191 0.160896777 0.166255539 0.170729339 0.173822396 0.179696976 0.181944390 0.193404953 0.204911120 0.211724754 0.213431184 0.223640572 0.240565699 0.252958521 0.256160185 0.310353628 0.321530432 0.350905519 0.391310789 0.414403866 0.449255118 0.499853314 0.520719026 0.562707127 0.597058336 0.631271903 0.643394370 0.684638042 0.742382613 0.747878642 0.750589119 0.754194799 0.759150475 0.769768398 0.785477743 0.786299489 0.789330789 0.791547007 0.799186199 0.805964933 0.815612913 0.826150550 0.831570795 0.850104839 0.863308012 0.865576488 0.871401169 0.897273363 0.898451548 0.902899526 0.904595323 0.910752086 0.915475165 0.923275977 0.986792606 1.352000910 1.497247052</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="-0.66460072" y3="2.01221813" z3="5.00452469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.8781758" y3="2.75724456" z3="4.21460861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31944832" y3="2.25923874" z3="5.44363485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.42965976" y3="2.13951461" z3="5.79033059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67357729" y3="0.59433991" z3="4.43337226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45401978" y3="-0.12782436" z3="5.23883204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14375495" y3="0.49440847" z3="3.69192775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99364258" y3="0.20673646" z3="3.75697307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.90308138" y3="-0.8247176" z3="3.36534675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12980643" y3="0.8616027" z3="2.87156104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26083513" y3="0.29449679" z3="4.62147149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13367822" y3="0.136787" z3="3.96491947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36160634" y3="1.30336153" z3="5.06339935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39477503" y3="-0.75804192" z3="5.73103701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.6380691" y3="-1.6372657" z3="7.97171234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.58218305" y3="-2.20571547" z3="7.88148562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.63146971" y3="-1.1761386" z3="8.9843658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.45903957" y3="-2.62581323" z3="7.90436997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.52010981" y3="-3.34289575" z3="8.75096768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.51669793" y3="-2.05904729" z3="8.04328562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4018896" y3="-3.40500934" z3="6.59070684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.30099583" y3="-2.68378198" z3="5.75936193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37745581" y3="-3.89684" z3="6.42731385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28031103" y3="-4.44441598" z3="6.50643738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.38716881" y3="-5.0078913" z3="5.55981104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.39978601" y3="-5.1878332" z3="7.31953689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.12907893" y3="-3.85356814" z3="6.57034171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26270182" y3="-3.07816437" z3="5.79386714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32697699" y3="-3.37743129" z3="7.54655789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90166353" y3="-4.62886131" z3="6.41400804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26349412" y3="-1.65458085" z3="5.5755048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63754223" y3="-0.58648365" z3="6.90027461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8364612" y3="0.15909272" z3="6.92054631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7948611" y3="2.19508062" z3="8.9639285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.72087126" y3="2.79766163" z3="8.86408718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94277901" y3="2.89441558" z3="9.04199987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.85770362" y3="1.62621971" z3="9.90425741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.61126774" y3="1.25545497" z3="7.77288063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50407587" y3="0.61208687" z3="7.66910965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.53446062" y3="1.85182901" z3="6.84816422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36596076" y3="0.3719299" z3="7.86671202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.37158896" y3="-0.36126696" z3="7.03596725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37474631" y3="-0.22118525" z3="8.79870838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07745868" y3="1.18790598" z3="7.81020737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97239899" y3="2.19998247" z3="7.12535843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35928817" y3="1.0036214" z3="8.6441129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6646,2.0122,5.0045;-.8782,2.7572,4.2146;.3194,2.2592,5.4436;-1.4297,2.1395,5.7903;-.6736,.5943,4.4334;-.454,-.1278,5.2388;.1438,.4944,3.6919;-1.9936,.2067,3.757;-1.9031,-.8247,3.3653;-2.1298,.8616,2.8716;-3.2608,.2945,4.6215;-4.1337,.1368,3.9649;-3.3616,1.3034,5.0634;-3.3948,-.758,5.731;-2.6381,-1.6373,7.9717;-3.5822,-2.2057,7.8815;-2.6315,-1.1761,8.9844;-1.459,-2.6258,7.9044;-1.5201,-3.3429,8.751;-.5167,-2.059,8.0433;-1.4019,-3.405,6.5907;-1.301,-2.6838,5.7594;-2.3775,-3.8968,6.4273;-.2803,-4.4444,6.5064;-.3872,-5.0079,5.5598;-.3998,-5.1878,7.3195;1.1291,-3.8536,6.5703;1.2627,-3.0782,5.7939;1.327,-3.3774,7.5466;1.9017,-4.6289,6.414;-4.2635,-1.6546,5.5755;-2.6375,-.5865,6.9003;-1.8365,.1591,6.9205;-6.7949,2.1951,8.9639;-7.7209,2.7977,8.8641;-5.9428,2.8944,9.042;-6.8577,1.6262,9.9043;-6.6113,1.2555,7.7729;-7.5041,.6121,7.6691;-6.5345,1.8518,6.8482;-5.366,.3719,7.8667;-5.3716,-.3613,7.036;-5.3747,-.2212,8.7987;-4.0775,1.1879,7.8102;-3.9724,2.2,7.1254;-3.3593,1.0036,8.6441;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721955445708</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005948808017 0.001119772453 0.021437560311 0.008511432710</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007172367 -0.002805868 -0.000080917 0.000188831 0.000366515 0.000737554 0.000796867 0.000835885 0.001170795 0.001873252 0.002175806 0.002773177 0.003567195 0.004601360 0.005335931 0.005692701 0.006481437 0.007371063 0.007642941 0.008956457 0.010738217 0.012065386 0.014421401 0.016827005 0.019231271 0.020313801 0.024447341 0.024838865 0.026369200 0.033035335 0.033741112 0.034449761 0.037116574 0.037724662 0.040430899 0.043443231 0.045740381 0.049089876 0.049732184 0.050078899 0.051459312 0.052349925 0.052823670 0.053862593 0.055680671 0.057395822 0.058259742 0.058489593 0.062107415 0.066829319 0.069339443 0.072241703 0.075594062 0.076152232 0.077660366 0.078122720 0.080361881 0.081695151 0.084982257 0.091218970 0.096610430 0.098980361 0.100768376 0.103595290 0.108571934 0.111186838 0.112848040 0.113665868 0.116614951 0.130742834 0.134349018 0.137237489 0.138013953 0.140685243 0.146329170 0.152968544 0.161129842 0.166273773 0.170730534 0.173828080 0.179750536 0.183161476 0.193408475 0.205111263 0.211726204 0.213434077 0.223661776 0.240563112 0.252977994 0.256178913 0.310356130 0.321540537 0.350905681 0.391310644 0.414404586 0.449255661 0.499865063 0.520759766 0.562707172 0.597059640 0.631274143 0.644476666 0.684638569 0.742391176 0.747878680 0.750592690 0.754607704 0.759156243 0.769769266 0.785480809 0.786310191 0.789363817 0.792112768 0.799193536 0.805965705 0.815620402 0.826156201 0.834195891 0.850114595 0.863485690 0.866979428 0.871490044 0.897273858 0.898455909 0.903047478 0.904638628 0.910769746 0.917388929 0.923275073 0.986815352 1.352104233 1.497328062</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="-0.66330399" y3="2.01547758" z3="5.00283091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.87679368" y3="2.75750553" z3="4.20994654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.32083475" y3="2.26401538" z3="5.44099603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.42843865" y3="2.14593526" z3="5.78816997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.6723254" y3="0.59553114" z3="4.43702542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.4532625" y3="-0.12365112" z3="5.24533286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14526046" y3="0.49270489" z3="3.69638312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99225247" y3="0.20564186" z3="3.76194289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.90106826" y3="-0.82625255" z3="3.3714086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.13013544" y3="0.85924475" z3="2.87587843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2583469" y3="0.29308606" z3="4.62814764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13175418" y3="0.13210245" z3="3.97345798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36002114" y3="1.30228242" z3="5.06918761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38665692" y3="-0.75791032" z3="5.73911395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.62801716" y3="-1.62539691" z3="7.98349366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.57304024" y3="-2.19350642" z3="7.90292318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.61142135" y3="-1.16351549" z3="8.99538922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.45111774" y3="-2.61573618" z3="7.90522219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.50710574" y3="-3.3337951" z3="8.75138267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.50683138" y3="-2.05099982" z3="8.03771149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40563867" y3="-3.39351195" z3="6.59019788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.30162213" y3="-2.67229598" z3="5.75915819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38604671" y3="-3.87609767" z3="6.42931764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29346577" y3="-4.44241737" z3="6.50008037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.40846433" y3="-5.00289298" z3="5.55273797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.41671511" y3="-5.18648724" z3="7.3120574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.12122353" y3="-3.864075" z3="6.56041303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25909276" y3="-3.08863466" z3="5.78463627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32617513" y3="-3.39131712" z3="7.53672588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88662144" y3="-4.6457316" z3="6.40033413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.24383759" y3="-1.66460444" z3="5.58278392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63657863" y3="-0.57427804" z3="6.91201843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83882156" y3="0.17495324" z3="6.92998698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80006724" y3="2.18888682" z3="8.94865962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.71376232" y3="2.79577977" z3="8.85300299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94526506" y3="2.88206913" z3="9.02793665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.87231637" y3="1.63104988" z3="9.90981673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.61202141" y3="1.24547979" z3="7.76304986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.5058512" y3="0.60431209" z3="7.65561566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5270347" y3="1.83908921" z3="6.83673548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36612268" y3="0.36145455" z3="7.86542715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.37035151" y3="-0.37510389" z3="7.0380738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37770206" y3="-0.22594608" z3="8.80420593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07799697" y3="1.18047015" z3="7.81077764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97528736" y3="2.1942682" z3="7.1255936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36631433" y3="1.00327401" z3="8.6526007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6633,2.0155,5.0028;-.8768,2.7575,4.2099;.3208,2.264,5.441;-1.4284,2.1459,5.7882;-.6723,.5955,4.437;-.4533,-.1237,5.2453;.1453,.4927,3.6964;-1.9923,.2056,3.7619;-1.9011,-.8263,3.3714;-2.1301,.8592,2.8759;-3.2583,.2931,4.6281;-4.1318,.1321,3.9735;-3.36,1.3023,5.0692;-3.3867,-.7579,5.7391;-2.628,-1.6254,7.9835;-3.573,-2.1935,7.9029;-2.6114,-1.1635,8.9954;-1.4511,-2.6157,7.9052;-1.5071,-3.3338,8.7514;-.5068,-2.051,8.0377;-1.4056,-3.3935,6.5902;-1.3016,-2.6723,5.7592;-2.386,-3.8761,6.4293;-.2935,-4.4424,6.5001;-.4085,-5.0029,5.5527;-.4167,-5.1865,7.3121;1.1212,-3.8641,6.5604;1.2591,-3.0886,5.7846;1.3262,-3.3913,7.5367;1.8866,-4.6457,6.4003;-4.2438,-1.6646,5.5828;-2.6366,-.5743,6.912;-1.8388,.175,6.93;-6.8001,2.1889,8.9487;-7.7138,2.7958,8.853;-5.9453,2.8821,9.0279;-6.8723,1.631,9.9098;-6.612,1.2455,7.763;-7.5059,.6043,7.6556;-6.527,1.8391,6.8367;-5.3661,.3615,7.8654;-5.3704,-.3751,7.0381;-5.3777,-.2259,8.8042;-4.078,1.1805,7.8108;-3.9753,2.1943,7.1256;-3.3663,1.0033,8.6526;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721942247906</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007606493119 0.001360730330 0.026841291846 0.008511819685</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007283238 -0.003838970 -0.000054113 0.000189125 0.000368325 0.000747089 0.000801058 0.000866482 0.001172929 0.001873005 0.002193834 0.002773188 0.003567468 0.004630035 0.005335482 0.005716168 0.006501735 0.007369848 0.007640552 0.008957502 0.010737883 0.012113228 0.014440618 0.016903664 0.019231872 0.020312205 0.024447541 0.024897591 0.026378915 0.033035057 0.033741682 0.034451429 0.037532124 0.038116764 0.040441089 0.043443154 0.045740322 0.049090628 0.049732097 0.050080807 0.051458643 0.052350292 0.052823116 0.053873417 0.055704346 0.057415099 0.058262044 0.058494871 0.062107711 0.067473381 0.069399123 0.072242330 0.075597825 0.076152745 0.077659701 0.078123285 0.081325201 0.081733492 0.085206178 0.091392962 0.096617539 0.099042640 0.100837190 0.103595993 0.108571886 0.111268628 0.113555836 0.113845596 0.116616731 0.130748859 0.134412332 0.137369136 0.138146878 0.140992916 0.146442352 0.152998567 0.161558604 0.166294633 0.170735250 0.173829953 0.179813471 0.184892475 0.193413167 0.206088266 0.211841349 0.213482874 0.223706199 0.240560693 0.253009947 0.256209004 0.310361756 0.321542185 0.350905888 0.391311367 0.414408637 0.449256030 0.499894828 0.521333230 0.562707105 0.597060084 0.631273843 0.646700853 0.684638919 0.742391808 0.747879132 0.750595231 0.755616989 0.759163815 0.769768996 0.785480801 0.786310910 0.789469896 0.792398988 0.799193583 0.805966755 0.815621380 0.826159677 0.836650868 0.850124859 0.863582975 0.869248923 0.871670551 0.897283280 0.898458525 0.903225853 0.904681837 0.910770988 0.920714491 0.923282938 0.986852642 1.352183945 1.497407885</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="-0.66292752" y3="2.01905982" z3="5.00216562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.87615505" y3="2.75766337" z3="4.20606887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.3204165" y3="2.27011732" z3="5.44022502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.42884265" y3="2.15172146" z3="5.78614053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.6706476" y3="0.59702705" z3="4.44202824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45131205" y3="-0.11885341" z3="5.25321774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14716533" y3="0.4918302" z3="3.70195159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99011435" y3="0.20400341" z3="3.76803094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.89813006" y3="-0.8287481" z3="3.38006211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12856917" y3="0.85539628" z3="2.88065733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25594852" y3="0.29182079" z3="4.6341202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.12899634" y3="0.12685444" z3="3.98025626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35945625" y3="1.30168702" z3="5.07281429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.59081089" y3="-1.15268505" z3="9.0046525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.44278543" y3="-2.60752621" z3="7.90501001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.49687639" y3="-2.04452505" z3="8.03152517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40862636" y3="-3.38293068" z3="6.58837448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.30150424" y3="-2.66120265" z3="5.7582189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30623701" y3="-4.44128292" z3="6.49223738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.42902896" y3="-4.9976449" z3="5.54366266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.43394528" y3="-5.18668353" z3="7.3022303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.11341351" y3="-3.87615075" z3="6.55045958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25616063" y3="-3.09992137" z3="5.77644533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3250657" y3="-3.40807523" z3="7.52742796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87115789" y3="-4.6643786" z3="6.38639333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.22805016" y3="-1.67078652" z3="5.59027643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6341812" y3="-0.56488595" z3="6.92240621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83890524" y3="0.18689618" z3="6.93753002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80450208" y3="2.19007364" z3="8.94311164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.72955825" y3="2.79507018" z3="8.82616169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95116458" y3="2.88509101" z3="9.02098551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.87863669" y3="1.62940293" z3="9.88700128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.61027183" y3="1.23720073" z3="7.76045279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50040569" y3="0.58500803" z3="7.65496225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.53031316" y3="1.82478366" z3="6.82917948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36423601" y3="0.35650399" z3="7.87068742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36611949" y3="-0.38856309" z3="7.0478989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37694915" y3="-0.22616519" z3="8.81137924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07736441" y3="1.17638645" z3="7.81258819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97737597" y3="2.18894496" z3="7.12544791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37046626" y3="1.00785741" z3="8.65985957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6629,2.0191,5.0022;-.8762,2.7577,4.2061;.3204,2.2701,5.4402;-1.4288,2.1517,5.7861;-.6706,.597,4.442;-.4513,-.1189,5.2532;.1472,.4918,3.702;-1.9901,.204,3.768;-1.8981,-.8287,3.3801;-2.1286,.8554,2.8807;-3.2559,.2918,4.6341;-4.129,.1269,3.9803;-3.3595,1.3017,5.0728;-3.3797,-.757,5.747;-2.6173,-1.6158,7.9938;-3.5636,-2.1831,7.9228;-2.5908,-1.1527,9.0047;-1.4428,-2.6075,7.905;-1.4937,-3.3269,8.7502;-.4969,-2.0445,8.0315;-1.4086,-3.3829,6.5884;-1.3015,-2.6612,5.7582;-2.3936,-3.8562,6.4298;-.3062,-4.4413,6.4922;-.429,-4.9976,5.5437;-.4339,-5.1867,7.3022;1.1134,-3.8762,6.5505;1.2562,-3.0999,5.7764;1.3251,-3.4081,7.5274;1.8712,-4.6644,6.3864;-4.2281,-1.6708,5.5903;-2.6342,-.5649,6.9224;-1.8389,.1869,6.9375;-6.8045,2.1901,8.9431;-7.7296,2.7951,8.8262;-5.9512,2.8851,9.021;-6.8786,1.6294,9.887;-6.6103,1.2372,7.7605;-7.5004,.585,7.655;-6.5303,1.8248,6.8292;-5.3642,.3565,7.8707;-5.3661,-.3886,7.0479;-5.3769,-.2262,8.8114;-4.0774,1.1764,7.8126;-3.9774,2.1889,7.1254;-3.3705,1.0079,8.6599;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721941565557</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008467828191 0.001476665068 0.022760977060 0.008513486365</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007490096 -0.004126697 -0.000055659 0.000189634 0.000369649 0.000748394 0.000828340 0.000889521 0.001180295 0.001873797 0.002304311 0.002779813 0.003569320 0.004628065 0.005341900 0.005722618 0.006505032 0.007370243 0.007660025 0.008959443 0.010738291 0.012162536 0.014472078 0.016948922 0.019233133 0.020310921 0.024450064 0.025002856 0.026393708 0.033034847 0.033743904 0.034457180 0.037549446 0.038638673 0.040465525 0.043443395 0.045740254 0.049091758 0.049732246 0.050084562 0.051458095 0.052350209 0.052822860 0.053892223 0.056008237 0.057418420 0.058261957 0.058494478 0.062109409 0.067545015 0.069407111 0.072242446 0.075602356 0.076153510 0.077658911 0.078122496 0.081599730 0.081993685 0.085318449 0.091500444 0.096623020 0.099068868 0.100844673 0.103613278 0.108571895 0.111323025 0.113627293 0.115269758 0.116622358 0.130760059 0.134446227 0.137436190 0.138237920 0.141206075 0.146497629 0.153010317 0.161989872 0.166319213 0.170741217 0.173833243 0.179846404 0.186686587 0.193427141 0.208264387 0.212241975 0.213810773 0.223742457 0.240624753 0.253341381 0.256339260 0.310372435 0.321553747 0.350906036 0.391318493 0.414410571 0.449255974 0.499928514 0.522736865 0.562707013 0.597065457 0.631274040 0.649971864 0.684639123 0.742392307 0.747880773 0.750595784 0.756848518 0.759180974 0.769769456 0.785489416 0.786314973 0.790352394 0.792407024 0.799203739 0.805967036 0.815621629 0.826162159 0.838153071 0.850125855 0.863621931 0.871036470 0.872840569 0.897289832 0.898467544 0.903509511 0.904747254 0.910779651 0.923247685 0.925152673 0.986866991 1.352297070 1.497455451</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="-0.66321445" y3="2.02309441" z3="5.00119643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.87549196" y3="2.75834311" z3="4.2017583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31947708" y3="2.27637473" z3="5.43970706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.43051289" y3="2.15866043" z3="5.78350242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66922588" y3="0.59872341" z3="4.44648331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45015715" y3="-0.11386142" z3="5.26073992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14950137" y3="0.49103858" z3="3.70778565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98779636" y3="0.20238112" z3="3.77252769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.89431481" y3="-0.83107916" z3="3.38677333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12727737" y3="0.85171835" z3="2.8837113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25364638" y3="0.29002523" z3="4.63904945">
                           <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="-3.35920037" y3="1.30007587" z3="5.07714051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.3722319" y3="-0.75670583" z3="5.75382036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.55543285" y3="-2.17006196" z3="7.94380292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5721729" y3="-1.13821855" z3="9.01513084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.43525" y3="-2.5951524" z3="7.90520717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.48035655" y3="-3.31493427" z3="8.75066434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.48675239" y3="-2.03372323" z3="8.02404137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41294173" y3="-3.37049618" z3="6.58764858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.30101544" y3="-2.64971294" z3="5.75739461">
                           <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="-0.32075644" y3="-4.43905931" z3="6.48733647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45136853" y3="-4.99300799" z3="5.53810581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.45386259" y3="-5.18433166" z3="7.29668193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.10472086" y3="-3.88721349" z3="6.54301993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25333338" y3="-3.11148707" z3="5.76943399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32299546" y3="-3.42199999" z3="7.52021798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8547671" y3="-4.68232193" z3="6.37641085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.20946436" y3="-1.68073709" z3="5.5965885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63582877" y3="-0.5500485" z3="6.93432378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84145501" y3="0.20248858" z3="6.94538104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80540656" y3="2.17922198" z3="8.92793817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.72021018" y3="2.78336516" z3="8.82125394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95287361" y3="2.87885093" z3="9.00550934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.87953231" y3="1.62753293" z3="9.88942163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.61146743" y3="1.22473666" z3="7.75268806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.50360945" y3="0.5836502" z3="7.64826237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.52333027" y3="1.81176479" z3="6.82367132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36417324" y3="0.34382565" z3="7.8670457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36853472" y3="-0.39219779" z3="7.04558511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37961679" y3="-0.23794962" z3="8.80610412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07496708" y3="1.16480552" z3="7.81064228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97837842" y3="2.17975194" z3="7.12270012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37757559" y3="1.00817128" z3="8.66871565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6632,2.0231,5.0012;-.8755,2.7583,4.2018;.3195,2.2764,5.4397;-1.4305,2.1587,5.7835;-.6692,.5987,4.4465;-.4502,-.1139,5.2607;.1495,.491,3.7078;-1.9878,.2024,3.7725;-1.8943,-.8311,3.3868;-2.1273,.8517,2.8837;-3.2536,.29,4.639;-4.1273,.1219,3.9861;-3.3592,1.3001,5.0771;-3.3722,-.7567,5.7538;-2.6085,-1.6023,8.0051;-3.5554,-2.1701,7.9438;-2.5722,-1.1382,9.0151;-1.4352,-2.5952,7.9052;-1.4804,-3.3149,8.7507;-.4868,-2.0337,8.024;-1.4129,-3.3705,6.5876;-1.301,-2.6497,5.7574;-2.4035,-3.8334,6.4315;-.3208,-4.4391,6.4873;-.4514,-4.993,5.5381;-.4539,-5.1843,7.2967;1.1047,-3.8872,6.543;1.2533,-3.1115,5.7694;1.323,-3.422,7.5202;1.8548,-4.6823,6.3764;-4.2095,-1.6807,5.5966;-2.6358,-.55,6.9343;-1.8415,.2025,6.9454;-6.8054,2.1792,8.9279;-7.7202,2.7834,8.8213;-5.9529,2.8789,9.0055;-6.8795,1.6275,9.8894;-6.6115,1.2247,7.7527;-7.5036,.5837,7.6483;-6.5233,1.8118,6.8237;-5.3642,.3438,7.867;-5.3685,-.3922,7.0456;-5.3796,-.2379,8.8061;-4.075,1.1648,7.8106;-3.9784,2.1798,7.1227;-3.3776,1.0082,8.6687;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721938243329</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006769185394 0.001389224565 0.026070928568 0.008513880183</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.007599919 -0.003485052 -0.000046623 0.000189640 0.000371988 0.000750155 0.000826193 0.000888520 0.001180697 0.001878921 0.002430628 0.002794635 0.003578248 0.004630501 0.005352941 0.005722092 0.006533808 0.007391094 0.007691207 0.008962739 0.010738917 0.012178370 0.014471719 0.016946015 0.019232759 0.020314268 0.024491312 0.025265690 0.026415619 0.033034552 0.033746085 0.034463804 0.037551369 0.038898259 0.040513235 0.043444089 0.045740000 0.049090896 0.049732245 0.050084055 0.051461988 0.052350396 0.052823552 0.053883391 0.056242798 0.057701146 0.058276973 0.058651528 0.062110392 0.067541083 0.069405823 0.072243484 0.075604821 0.076153578 0.077658211 0.078122022 0.081601732 0.081971207 0.085327613 0.091487748 0.096622493 0.099066608 0.100847057 0.103644002 0.108572587 0.111340245 0.113632493 0.116500019 0.116708947 0.130761856 0.134441140 0.137432284 0.138249979 0.141234891 0.146509554 0.153012148 0.162170940 0.166334617 0.170748428 0.173835914 0.179868141 0.187628298 0.193443943 0.209963558 0.212818188 0.215133806 0.223749616 0.240777531 0.253848376 0.256657621 0.310375787 0.321556260 0.350906165 0.391808275 0.414456057 0.449256508 0.500008799 0.524891038 0.562709311 0.597074291 0.631279479 0.650910383 0.684646756 0.742395729 0.747880763 0.750595752 0.758284988 0.759251913 0.769770527 0.785509550 0.786338445 0.791315729 0.794768104 0.799242943 0.805967145 0.815622056 0.826163316 0.839180835 0.850129073 0.863623236 0.871238087 0.874497043 0.897313699 0.898480354 0.903707132 0.904956714 0.910779972 0.923248973 0.928057282 0.987074272 1.352382806 1.497907204</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="-0.6658039" y3="2.02853715" z3="5.00165732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.87739173" y3="2.76024044" z3="4.19876013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31540924" y3="2.28506932" z3="5.44140848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.435192" y3="2.16580516" z3="5.78152734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66803008" y3="0.60215249" z3="4.45255847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44858908" y3="-0.10681064" z3="5.2699193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1520194" y3="0.49326111" z3="3.71561595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98470041" y3="0.20059576" z3="3.77824612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.88813362" y3="-0.83350776" z3="3.39518464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1251014" y3="0.84715786" z3="2.88761768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2515504" y3="0.28714715" z3="4.64313235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.12348183" y3="0.11367883" z3="3.98995974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36066183" y3="1.29758993" z3="5.07901021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36649075" y3="-0.75649987" z3="5.76024799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.59978176" y3="-1.59085725" z3="8.01485665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.54647483" y3="-2.15955629" z3="7.96366783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.553688" y3="-1.12621451" z3="9.02399989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.42738152" y3="-2.58331335" z3="7.90338173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46602765" y3="-3.30366951" z3="8.74851952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47816255" y3="-2.02256868" z3="8.01540956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41571234" y3="-3.35813141" z3="6.58547018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.29870827" y3="-2.63886994" z3="5.75455293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41057337" y3="-3.81122583" z3="6.43129887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33471631" y3="-4.43759569" z3="6.48166291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47264469" y3="-4.98848717" z3="5.53187231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.47433949" y3="-5.1829426" z3="7.28977533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09633968" y3="-3.9009483" z3="6.53597033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25179658" y3="-3.12560388" z3="5.76340333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32066377" y3="-3.43976244" z3="7.5135329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83778206" y3="-4.70358873" z3="6.36664966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.19244595" y3="-1.68879669" z3="5.60214269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63862279" y3="-0.53823379" z3="6.94470297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8458647" y3="0.2166699" z3="6.95198571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80420003" y3="2.17693811" z3="8.92485829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.72525462" y3="2.78259282" z3="8.80500317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9489141" y3="2.86701588" z3="9.00129836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.88515541" y3="1.62445908" z3="9.87810262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60823965" y3="1.22011437" z3="7.74906356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.49999238" y3="0.56983519" z3="7.64484439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.52209875" y3="1.80217726" z3="6.81391507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.36378841" y3="0.33903263" z3="7.8662871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36426573" y3="-0.41826872" z3="7.04868551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37935723" y3="-0.23609987" z3="8.81419281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07406801" y3="1.15848801" z3="7.80587355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9786345" y3="2.17204694" z3="7.11542935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38373945" y3="1.01140373" z3="8.67263339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6658,2.0285,5.0017;-.8774,2.7602,4.1988;.3154,2.2851,5.4414;-1.4352,2.1658,5.7815;-.668,.6022,4.4526;-.4486,-.1068,5.2699;.152,.4933,3.7156;-1.9847,.2006,3.7782;-1.8881,-.8335,3.3952;-2.1251,.8472,2.8876;-3.2516,.2871,4.6431;-4.1235,.1137,3.99;-3.3607,1.2976,5.079;-3.3665,-.7565,5.7602;-2.5998,-1.5909,8.0149;-3.5465,-2.1596,7.9637;-2.5537,-1.1262,9.024;-1.4274,-2.5833,7.9034;-1.466,-3.3037,8.7485;-.4782,-2.0226,8.0154;-1.4157,-3.3581,6.5855;-1.2987,-2.6389,5.7546;-2.4106,-3.8112,6.4313;-.3347,-4.4376,6.4817;-.4726,-4.9885,5.5319;-.4743,-5.1829,7.2898;1.0963,-3.9009,6.536;1.2518,-3.1256,5.7634;1.3207,-3.4398,7.5135;1.8378,-4.7036,6.3666;-4.1924,-1.6888,5.6021;-2.6386,-.5382,6.9447;-1.8459,.2167,6.952;-6.8042,2.1769,8.9249;-7.7253,2.7826,8.805;-5.9489,2.867,9.0013;-6.8852,1.6245,9.8781;-6.6082,1.2201,7.7491;-7.5,.5698,7.6448;-6.5221,1.8022,6.8139;-5.3638,.339,7.8663;-5.3643,-.4183,7.0487;-5.3794,-.2361,8.8142;-4.0741,1.1585,7.8059;-3.9786,2.172,7.1154;-3.3837,1.0114,8.6726;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721930502922</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008877583493 0.001320995425 0.026443365706 0.008513433678</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008004402 -0.003511505 -0.000029971 0.000190446 0.000371688 0.000753066 0.000832851 0.000889134 0.001180964 0.001877910 0.002440767 0.002803028 0.003580626 0.004640305 0.005354461 0.005728911 0.006602732 0.007384506 0.007717410 0.008961997 0.010740105 0.012176852 0.014474703 0.016991198 0.019235010 0.020322074 0.024547690 0.025539057 0.026447249 0.033034400 0.033748369 0.034478109 0.037552103 0.039039974 0.040514425 0.043444477 0.045740747 0.049096922 0.049732270 0.050088667 0.051469109 0.052350286 0.052823515 0.053929425 0.056230540 0.058012818 0.058310333 0.059714466 0.062110523 0.067594280 0.069409704 0.072244266 0.075606199 0.076153749 0.077659137 0.078127016 0.081612957 0.082071461 0.085873537 0.091562265 0.096624483 0.099070692 0.100865894 0.103715780 0.108573017 0.111362993 0.113631793 0.116605058 0.117528547 0.130763204 0.134439624 0.137429209 0.138250464 0.141241120 0.146512751 0.153014508 0.162160471 0.166332802 0.170747640 0.173834902 0.179866407 0.188162676 0.193468262 0.210555260 0.212973314 0.217207239 0.223832373 0.241329691 0.254112749 0.256708885 0.310391405 0.321559107 0.350910793 0.393388955 0.414529204 0.449256490 0.500068351 0.526528798 0.562710230 0.597077964 0.631281434 0.650943690 0.684647984 0.742395975 0.747880893 0.750595532 0.758895689 0.759587087 0.769770615 0.785527020 0.786351629 0.791316421 0.798949945 0.801259873 0.805971001 0.815624165 0.826164933 0.840115553 0.850129300 0.863623491 0.871260849 0.874923614 0.897314441 0.898484990 0.904007940 0.905586404 0.910794623 0.923250030 0.929387535 0.987131124 1.352595631 1.497915029</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="-0.66812692" y3="2.03557802" z3="5.00290514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.88103921" y3="2.76423604" z3="4.19757105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31233043" y3="2.29586195" z3="5.44246489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.43853874" y3="2.17311324" z3="5.78191567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66654398" y3="0.60765102" z3="4.45784431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44478069" y3="-0.09833355" z3="5.27715571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.15372315" y3="0.49873747" z3="3.72104134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98219993" y3="0.20077228" z3="3.78441904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.8830669" y3="-0.83439249" z3="3.404649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12376852" y3="0.84426671" z3="2.89185895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24983353" y3="0.28678619" z3="4.64824254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.12130329" y3="0.10898628" z3="3.99517798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36226375" y3="1.29783937" z3="5.08216934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36118521" y3="-0.75398596" z3="5.76781132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58706376" y3="-1.58268795" z3="8.02258795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.53422109" y3="-2.15174503" z3="7.98177825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53172805" y3="-1.11652867" z3="9.03025985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.4162003" y3="-2.57576687" z3="7.9013786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4484894" y3="-3.2954863" z3="8.74733554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46519324" y3="-2.01583942" z3="8.00498251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41615221" y3="-3.35187368" z3="6.58374536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.29493317" y3="-2.63475373" z3="5.75163569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41611868" y3="-3.79492061" z3="6.43312745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34622615" y3="-4.44178113" z3="6.47684146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49231513" y3="-4.99075811" z3="5.52706384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.49145999" y3="-5.18597689" z3="7.28505235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09032039" y3="-3.919829" z3="6.52769057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.2520718" y3="-3.14615125" z3="5.75470136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32151052" y3="-3.46097384" z3="7.50488291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82291793" y3="-4.73003209" z3="6.35652422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.18255132" y3="-1.68883927" z3="5.61309566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63512258" y3="-0.52967011" z3="6.95280886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84170078" y3="0.22373766" z3="6.955067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81596173" y3="2.17304823" z3="8.91038214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.73411471" y3="2.77298528" z3="8.79054438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9657859" y3="2.87672144" z3="8.98601667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.89217556" y3="1.62814577" z3="9.87132009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.61100557" y3="1.20718126" z3="7.74293119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.49959138" y3="0.55874635" z3="7.63991188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.52446689" y3="1.78698746" z3="6.81082208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35959275" y3="0.33125149" z3="7.8699693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.36604861" y3="-0.41265675" z3="7.0575262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3738854" y3="-0.23774542" z3="8.82070533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.07173875" y3="1.15666438" z3="7.8050068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98384178" y3="2.17083423" z3="7.11162477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38650746" y3="1.02105221" z3="8.6753417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6681,2.0356,5.0029;-.881,2.7642,4.1976;.3123,2.2959,5.4425;-1.4385,2.1731,5.7819;-.6665,.6077,4.4578;-.4448,-.0983,5.2772;.1537,.4987,3.721;-1.9822,.2008,3.7844;-1.8831,-.8344,3.4046;-2.1238,.8443,2.8919;-3.2498,.2868,4.6482;-4.1213,.109,3.9952;-3.3623,1.2978,5.0822;-3.3612,-.754,5.7678;-2.5871,-1.5827,8.0226;-3.5342,-2.1517,7.9818;-2.5317,-1.1165,9.0303;-1.4162,-2.5758,7.9014;-1.4485,-3.2955,8.7473;-.4652,-2.0158,8.005;-1.4162,-3.3519,6.5837;-1.2949,-2.6348,5.7516;-2.4161,-3.7949,6.4331;-.3462,-4.4418,6.4768;-.4923,-4.9908,5.5271;-.4915,-5.186,7.2851;1.0903,-3.9198,6.5277;1.2521,-3.1462,5.7547;1.3215,-3.461,7.5049;1.8229,-4.73,6.3565;-4.1826,-1.6888,5.6131;-2.6351,-.5297,6.9528;-1.8417,.2237,6.9551;-6.816,2.173,8.9104;-7.7341,2.773,8.7905;-5.9658,2.8767,8.986;-6.8922,1.6281,9.8713;-6.611,1.2072,7.7429;-7.4996,.5587,7.6399;-6.5245,1.787,6.8108;-5.3596,.3313,7.87;-5.366,-.4127,7.0575;-5.3739,-.2377,8.8207;-4.0717,1.1567,7.805;-3.9838,2.1708,7.1116;-3.3865,1.0211,8.6753;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721930498652</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006274633095 0.001277891458 0.025613657063 0.008513999348</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.008494884 -0.003105110 -0.000034602 0.000190156 0.000382602 0.000799024 0.000842648 0.000890446 0.001182663 0.001877590 0.002448006 0.002802969 0.003580722 0.004638774 0.005354523 0.005737656 0.006636654 0.007382353 0.007743506 0.008962338 0.010740698 0.012175838 0.014474942 0.016984847 0.019233948 0.020319642 0.024548608 0.025526474 0.026440859 0.033034039 0.033748285 0.034491361 0.037554204 0.039080602 0.040520364 0.043446157 0.045740188 0.049115598 0.049732552 0.050092814 0.051469162 0.052350755 0.052823433 0.053972651 0.056266704 0.058034764 0.058325623 0.060483090 0.062118478 0.067607706 0.069416029 0.072244044 0.075665813 0.076153855 0.077690454 0.078148066 0.081629720 0.082273858 0.086764597 0.091709693 0.096628295 0.099079027 0.100913670 0.103816493 0.108574936 0.111386546 0.113631294 0.116610221 0.118295530 0.130765758 0.134442837 0.137447415 0.138310855 0.141439689 0.146511841 0.153020879 0.162553593 0.166396075 0.170756192 0.173848620 0.179874475 0.188965218 0.193516149 0.210653363 0.213085494 0.219315507 0.223830970 0.241754933 0.254100793 0.256695800 0.310535949 0.321590814 0.350938000 0.395254724 0.414624202 0.449259489 0.500109322 0.527332475 0.562712940 0.597078097 0.631285903 0.651016795 0.684648418 0.742400756 0.747881622 0.750595753 0.759043012 0.760781949 0.769771515 0.785530050 0.786355235 0.791755861 0.799099143 0.805637649 0.806123293 0.815630311 0.826166910 0.840615106 0.850130884 0.863623632 0.871262075 0.874919991 0.897320818 0.898504263 0.904146211 0.907043112 0.910809225 0.923250990 0.930827794 0.987134340 1.352972103 1.498101965</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="-0.67510996" y3="2.04463264" z3="5.00619888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.88908194" y3="2.77114403" z3="4.19915131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30353316" y3="2.30915666" z3="5.44709825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.44758606" y3="2.18086943" z3="5.78336244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66717311" y3="0.61582429" z3="4.46345027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44342587" y3="-0.08814298" z3="5.28403368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.15438032" y3="0.50884424" z3="3.72794501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98027677" y3="0.20287201" z3="3.78884703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.8763805" y3="-0.8322819" z3="3.41035404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1234895" y3="0.84466511" z3="2.8952442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24941066" y3="0.28479991" z3="4.65114253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.11950379" y3="0.10287203" z3="3.99726256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36666058" y3="1.29531659" z3="5.08521078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35652426" y3="-0.75473069" z3="5.77193214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57850718" y3="-1.57224888" z3="8.02996116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.52505034" y3="-2.14249733" z3="7.99769761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51437166" y3="-1.10602938" z3="9.03695032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.40789239" y3="-2.56509702" z3="7.89828335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43326287" y3="-3.28434952" z3="8.7450085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45576022" y3="-2.00558947" z3="7.99379278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41814485" y3="-3.34282687" z3="6.58150831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.29075171" y3="-2.62844589" z3="5.7479047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42305048" y3="-3.77519042" z3="6.43277909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35954089" y3="-4.44397225" z3="6.47498005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51232349" y3="-4.99311848" z3="5.52652352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.51167875" y3="-5.18541797" z3="7.28459537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08264001" y3="-3.93710512" z3="6.52346508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25283923" y3="-3.16758882" z3="5.74791882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3189934" y3="-3.47768536" z3="7.4989724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.80631158" y3="-4.75564575" z3="6.3546106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.16943353" y3="-1.69832616" z3="5.61705636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63754551" y3="-0.51765126" z3="6.96164146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84427227" y3="0.23664592" z3="6.95945344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81203847" y3="2.17200622" z3="8.90389748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.73544368" y3="2.77112215" z3="8.77278529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.962386" y3="2.87155688" z3="8.97331067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.89337228" y3="1.63346425" z3="9.86862649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60722099" y3="1.20029916" z3="7.74255857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.49608098" y3="0.54835472" z3="7.64287838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.51818395" y3="1.77147779" z3="6.79852292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35931926" y3="0.32633358" z3="7.87108984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35925516" y3="-0.43590871" z3="7.06078547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37331839" y3="-0.24257255" z3="8.81528184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06880523" y3="1.14735071" z3="7.80051939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98247853" y3="2.15990904" z3="7.10346312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38855445" y3="1.02336166" z3="8.67983277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6751,2.0446,5.0062;-.8891,2.7711,4.1992;.3035,2.3092,5.4471;-1.4476,2.1809,5.7834;-.6672,.6158,4.4635;-.4434,-.0881,5.284;.1544,.5088,3.7279;-1.9803,.2029,3.7888;-1.8764,-.8323,3.4104;-2.1235,.8447,2.8952;-3.2494,.2848,4.6511;-4.1195,.1029,3.9973;-3.3667,1.2953,5.0852;-3.3565,-.7547,5.7719;-2.5785,-1.5722,8.03;-3.5251,-2.1425,7.9977;-2.5144,-1.106,9.037;-1.4079,-2.5651,7.8983;-1.4333,-3.2843,8.745;-.4558,-2.0056,7.9938;-1.4181,-3.3428,6.5815;-1.2908,-2.6284,5.7479;-2.4231,-3.7752,6.4328;-.3595,-4.444,6.475;-.5123,-4.9931,5.5265;-.5117,-5.1854,7.2846;1.0826,-3.9371,6.5235;1.2528,-3.1676,5.7479;1.319,-3.4777,7.499;1.8063,-4.7556,6.3546;-4.1694,-1.6983,5.6171;-2.6375,-.5177,6.9616;-1.8443,.2366,6.9595;-6.812,2.172,8.9039;-7.7354,2.7711,8.7728;-5.9624,2.8716,8.9733;-6.8934,1.6335,9.8686;-6.6072,1.2003,7.7426;-7.4961,.5484,7.6429;-6.5182,1.7715,6.7985;-5.3593,.3263,7.8711;-5.3593,-.4359,7.0608;-5.3733,-.2426,8.8153;-4.0688,1.1474,7.8005;-3.9825,2.1599,7.1035;-3.3886,1.0234,8.6798;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721915062031</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005630372027 0.001346626615 0.030046200382 0.008511658907</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.009414544 -0.003826695 -0.000033556 0.000191633 0.000380458 0.000792095 0.000850389 0.000902831 0.001182096 0.001874742 0.002450088 0.002803545 0.003582053 0.004639885 0.005354856 0.005744745 0.006673556 0.007383200 0.007784414 0.008963089 0.010741972 0.012175256 0.014477730 0.016995046 0.019237612 0.020318202 0.024594863 0.025873138 0.026723400 0.033033798 0.033748377 0.034493318 0.037560176 0.039082982 0.040527796 0.043445795 0.045740170 0.049130792 0.049733637 0.050097034 0.051468161 0.052353374 0.052824666 0.054000305 0.056435910 0.058038551 0.058331149 0.060701984 0.062139510 0.067699332 0.069423918 0.072248424 0.075989329 0.076155576 0.077751794 0.078187177 0.081638010 0.082390869 0.087256521 0.091787012 0.096631158 0.099078625 0.100951000 0.103888086 0.108578013 0.111409612 0.113631241 0.116610737 0.118709886 0.130771727 0.134485536 0.137512943 0.138697620 0.142087084 0.146510480 0.153022361 0.163735787 0.166744574 0.170795672 0.173922520 0.179887973 0.189954882 0.193569332 0.210699821 0.213134061 0.221569635 0.224026892 0.241993674 0.254116097 0.256714296 0.310637149 0.321612216 0.350963176 0.396102083 0.414660311 0.449270044 0.500112091 0.527350764 0.562718217 0.597078177 0.631291557 0.651075531 0.684652391 0.742399975 0.747882003 0.750596402 0.759079424 0.762713059 0.769771295 0.785530534 0.786359108 0.793013224 0.799116638 0.805949139 0.807852738 0.815630370 0.826168520 0.840913974 0.850133077 0.863623974 0.871273225 0.875932448 0.897320339 0.898518371 0.904265535 0.909136512 0.910925946 0.923250685 0.932547359 0.987192062 1.353313533 1.498249504</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="-0.68213526" y3="2.05497748" z3="5.01026794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.89919774" y3="2.78100361" z3="4.20368735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.29554588" y3="2.32321597" z3="5.4511146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.45514565" y3="2.18757756" z3="5.78755051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.66830434" y3="0.62659969" z3="4.46669778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44032877" y3="-0.07682799" z3="5.28656745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.15296919" y3="0.52371293" z3="3.7301692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98032272" y3="0.20808521" z3="3.79317983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.87210995" y3="-0.82651028" z3="3.41444521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.12694799" y3="0.84925091" z3="2.89967135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.24959899" y3="0.28508743" z3="4.6557615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.11878763" y3="0.09860079" z3="4.00215914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37099161" y3="1.29532801" z3="5.08927618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35291315" y3="-0.75294089" z3="5.77781434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56723596" y3="-1.56818166" z3="8.03415456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.5143605" y3="-2.13819216" z3="8.00997208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49568934" y3="-1.10060062" z3="9.03997989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39833017" y3="-2.56194351" z3="7.89580778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41934743" y3="-3.27992426" z3="8.74350665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44511539" y3="-2.00354402" z3="7.98490074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41709541" y3="-3.34227008" z3="6.58063389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28652103" y3="-2.63106772" z3="5.74474089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42479792" y3="-3.76783749" z3="6.4351104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36757801" y3="-4.45184268" z3="6.47428262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52757815" y3="-5.00249015" z3="5.52765522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.52396682" y3="-5.18960818" z3="7.28635874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07896145" y3="-3.95755076" z3="6.51759732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25429621" y3="-3.19319376" z3="5.73822852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32156462" y3="-3.49610073" z3="7.4909243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79496583" y3="-4.783302" z3="6.35045767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.16393583" y3="-1.69648438" z3="5.62615352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63337496" y3="-0.5141687" z3="6.96567238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84012493" y3="0.24010235" z3="6.96034087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.82030683" y3="2.17158149" z3="8.88616363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.74309241" y3="2.76207606" z3="8.75653427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.97454374" y3="2.87832357" z3="8.95391691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.89711037" y3="1.63819617" z3="9.85159987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.60673812" y3="1.19399782" z3="7.73187877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.49156051" y3="0.53537583" z3="7.63719898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.52288178" y3="1.76308639" z3="6.79490075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.35331353" y3="0.32258278" z3="7.87323941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35600433" y3="-0.44105845" z3="7.07254654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3707544" y3="-0.22709752" z3="8.84532804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.06491332" y3="1.14734823" z3="7.79972244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98274799" y3="2.15965491" z3="7.10079958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38646903" y3="1.027429" z3="8.67921861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6821,2.055,5.0103;-.8992,2.781,4.2037;.2955,2.3232,5.4511;-1.4551,2.1876,5.7876;-.6683,.6266,4.4667;-.4403,-.0768,5.2866;.153,.5237,3.7302;-1.9803,.2081,3.7932;-1.8721,-.8265,3.4144;-2.1269,.8493,2.8997;-3.2496,.2851,4.6558;-4.1188,.0986,4.0022;-3.371,1.2953,5.0893;-3.3529,-.7529,5.7778;-2.5672,-1.5682,8.0342;-3.5144,-2.1382,8.01;-2.4957,-1.1006,9.04;-1.3983,-2.5619,7.8958;-1.4193,-3.2799,8.7435;-.4451,-2.0035,7.9849;-1.4171,-3.3423,6.5806;-1.2865,-2.6311,5.7447;-2.4248,-3.7678,6.4351;-.3676,-4.4518,6.4743;-.5276,-5.0025,5.5277;-.524,-5.1896,7.2864;1.079,-3.9576,6.5176;1.2543,-3.1932,5.7382;1.3216,-3.4961,7.4909;1.795,-4.7833,6.3505;-4.1639,-1.6965,5.6262;-2.6334,-.5142,6.9657;-1.8401,.2401,6.9603;-6.8203,2.1716,8.8862;-7.7431,2.7621,8.7565;-5.9745,2.8783,8.9539;-6.8971,1.6382,9.8516;-6.6067,1.194,7.7319;-7.4916,.5354,7.6372;-6.5229,1.7631,6.7949;-5.3533,.3226,7.8732;-5.356,-.4411,7.0725;-5.3708,-.2271,8.8453;-4.0649,1.1473,7.7997;-3.9827,2.1597,7.1008;-3.3865,1.0274,8.6792;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721866190688</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007958800974 0.001612126927 0.025348846012 0.008512061104</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.009912287 -0.005547433 -0.000009912 0.000195342 0.000382319 0.000787085 0.000886838 0.000906813 0.001182008 0.001873948 0.002448014 0.002803877 0.003582072 0.004639527 0.005355736 0.005745869 0.006689175 0.007401506 0.007815736 0.008971733 0.010742179 0.012176408 0.014487692 0.017021499 0.019248906 0.020317962 0.024657540 0.026155021 0.028884857 0.033033586 0.033749256 0.034494882 0.037558585 0.039081943 0.040528500 0.043446001 0.045740517 0.049133953 0.049733435 0.050097187 0.051468481 0.052356447 0.052825732 0.054012465 0.056697880 0.058062399 0.058330840 0.060781367 0.062135461 0.067732711 0.069436440 0.072269653 0.076145812 0.076545995 0.077926730 0.078445631 0.081657197 0.082503328 0.087243078 0.091779149 0.096630923 0.099079393 0.101003270 0.103940303 0.108579006 0.111420612 0.113630726 0.116610673 0.118903723 0.130778660 0.134589541 0.137599718 0.139705672 0.143767155 0.146574751 0.153025003 0.164687496 0.167832469 0.170918817 0.174091671 0.179926382 0.191776706 0.193692367 0.210693483 0.213187561 0.222613982 0.225841934 0.241961273 0.254331435 0.256805994 0.310680318 0.321613142 0.350964665 0.396092873 0.414659936 0.449280681 0.500118383 0.527493976 0.562727360 0.597078551 0.631291478 0.652236231 0.684655675 0.742400029 0.747883041 0.750600906 0.759094405 0.765935679 0.769776853 0.785531213 0.786359865 0.796681360 0.799135603 0.805953764 0.807827157 0.815630592 0.826168732 0.840959197 0.850133843 0.863625131 0.871287670 0.877994126 0.897322296 0.898539262 0.904296156 0.910305395 0.911438012 0.923254487 0.935645523 0.987257831 1.353418874 1.498412916</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="-0.69311831" y3="2.06743312" z3="5.01492869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.91346812" y3="2.79289992" z3="4.20868946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28288593" y3="2.34058327" z3="5.4564913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.46753453" y3="2.19537916" z3="5.79168471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67113966" y3="0.63960376" z3="4.47002038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.43939772" y3="-0.06348385" z3="5.28913002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.15093526" y3="0.54196074" z3="3.7337455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98029921" y3="0.21452131" z3="3.7953751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.86633506" y3="-0.81916681" z3="3.41569328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1296631" y3="0.85580582" z3="2.90254494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25070787" y3="0.28410314" z3="4.65662961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.11827944" y3="0.09261196" z3="4.00236714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37832626" y3="1.2933435" z3="5.09068975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.349259" y3="-0.75374571" z3="5.77891374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56006559" y3="-1.56196421" z3="8.03744331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50663523" y3="-2.13278246" z3="8.01926135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.48363413" y3="-1.09304564" z3="9.04175485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39194918" y3="-2.55571129" z3="7.89427771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40827948" y3="-3.27188898" z3="8.74378552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43818355" y3="-1.99714426" z3="7.97672299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41858407" y3="-3.33916113" z3="6.58076794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28375446" y3="-2.63128076" z3="5.74274501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43036513" y3="-3.75680173" z3="6.43794412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37823758" y3="-4.4577524" z3="6.47620039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.54425463" y3="-5.01030474" z3="5.53190451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.53954053" y3="-5.19120128" z3="7.29121938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07239665" y3="-3.97570941" z3="6.51571369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25394893" y3="-3.21780772" z3="5.73138006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31908954" y3="-3.51040517" z3="7.48588334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.78112147" y3="-4.80865085" z3="6.35362314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15539107" y3="-1.70258466" z3="5.62812885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63212771" y3="-0.50772545" z3="6.96916854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83883321" y3="0.24593658" z3="6.96024198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81829785" y3="2.17327517" z3="8.87844884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.747346" y3="2.76168899" z3="8.73382604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.97495073" y3="2.8828267" z3="8.93831186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.89634307" y3="1.6485723" z3="9.85048602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.59928721" y3="1.18252747" z3="7.73366204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.48473506" y3="0.5290111" z3="7.63643541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.50743641" y3="1.73948252" z3="6.77980573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.34718679" y3="0.31524467" z3="7.8832999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.35062428" y3="-0.44990695" z3="7.08619762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.36171763" y3="-0.23886493" z3="8.83131533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.05729387" y3="1.13981526" z3="7.79986244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.98021494" y3="2.15245639" z3="7.09848962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.38154889" y3="1.02846377" z3="8.6826771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.6931,2.0674,5.0149;-.9135,2.7929,4.2087;.2829,2.3406,5.4565;-1.4675,2.1954,5.7917;-.6711,.6396,4.47;-.4394,-.0635,5.2891;.1509,.542,3.7337;-1.9803,.2145,3.7954;-1.8663,-.8192,3.4157;-2.1297,.8558,2.9025;-3.2507,.2841,4.6566;-4.1183,.0926,4.0024;-3.3783,1.2933,5.0907;-3.3493,-.7537,5.7789;-2.5601,-1.562,8.0374;-3.5066,-2.1328,8.0193;-2.4836,-1.093,9.0418;-1.3919,-2.5557,7.8943;-1.4083,-3.2719,8.7438;-.4382,-1.9971,7.9767;-1.4186,-3.3392,6.5808;-1.2838,-2.6313,5.7427;-2.4304,-3.7568,6.4379;-.3782,-4.4578,6.4762;-.5443,-5.0103,5.5319;-.5395,-5.1912,7.2912;1.0724,-3.9757,6.5157;1.2539,-3.2178,5.7314;1.3191,-3.5104,7.4859;1.7811,-4.8087,6.3536;-4.1554,-1.7026,5.6281;-2.6321,-.5077,6.9692;-1.8388,.2459,6.9602;-6.8183,2.1733,8.8784;-7.7473,2.7617,8.7338;-5.975,2.8828,8.9383;-6.8963,1.6486,9.8505;-6.5993,1.1825,7.7337;-7.4847,.529,7.6364;-6.5074,1.7395,6.7798;-5.3472,.3152,7.8833;-5.3506,-.4499,7.0862;-5.3617,-.2389,8.8313;-4.0573,1.1398,7.7999;-3.9802,2.1525,7.0985;-3.3815,1.0285,8.6827;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721869002512</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007775884879 0.001625741169 0.024920608997 0.008511863327</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.010297489 -0.005217870 -0.000004700 0.000196479 0.000382747 0.000783061 0.000897577 0.000903637 0.001182388 0.001873220 0.002442235 0.002804155 0.003583698 0.004649268 0.005356525 0.005743109 0.006695579 0.007401600 0.007815943 0.008969514 0.010742073 0.012175736 0.014495473 0.017028549 0.019257164 0.020319122 0.024678714 0.026201174 0.030897890 0.033034327 0.033750324 0.034497426 0.037570552 0.039096005 0.040536286 0.043446206 0.045740167 0.049133995 0.049733388 0.050097243 0.051470115 0.052359150 0.052829175 0.054012344 0.056846654 0.058115168 0.058339890 0.061998851 0.062372546 0.067774289 0.069437227 0.072302790 0.076148080 0.076847940 0.077987476 0.078826704 0.081671624 0.082579879 0.087527500 0.091979619 0.096640504 0.099079996 0.101127264 0.103971548 0.108578684 0.111424928 0.113632682 0.116611016 0.118948729 0.130784906 0.134653961 0.137623823 0.140220806 0.146029562 0.147409363 0.153052685 0.164933583 0.168586445 0.171067541 0.174284550 0.179972936 0.192773348 0.194006410 0.210690683 0.213197612 0.222716185 0.228342124 0.242011106 0.254402055 0.256809838 0.310686207 0.321615125 0.350965127 0.396562937 0.414693393 0.449290705 0.500134419 0.527646507 0.562732811 0.597078923 0.631291568 0.654781635 0.684669978 0.742402620 0.747885378 0.750606430 0.759099043 0.768269571 0.769782004 0.785533279 0.786359809 0.799124743 0.800918905 0.805955045 0.810278700 0.815648750 0.826170570 0.841354211 0.850138339 0.863624906 0.871300214 0.880004323 0.897321744 0.898550228 0.904331209 0.910622590 0.913140896 0.923255246 0.939388898 0.987318210 1.353443442 1.498624636</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="-0.70470423" y3="2.0807162" z3="5.02036343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.92944156" y3="2.80704582" z3="4.21610893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.26996192" y3="2.35828693" z3="5.46218675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.47965752" y3="2.20217122" z3="5.79781118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.67445367" y3="0.65453739" z3="4.47144424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.43724135" y3="-0.04948193" z3="5.28821642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1474238" y3="0.56396738" z3="3.73390915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98175249" y3="0.22303412" z3="3.7969563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.86206046" y3="-0.80937073" z3="3.41551357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.13498031" y3="0.86480379" z3="2.90507316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25270689" y3="0.28482282" z3="4.65844227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.11930564" y3="0.08902409" z3="4.00392319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38569804" y3="1.29338625" z3="5.09294958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34729582" y3="-0.75280241" z3="5.78140384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55293227" y3="-1.56017536" z3="8.03849816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50025688" y3="-2.12982574" z3="8.02400178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.47226207" y3="-1.09034047" z3="9.04234598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3864339" y3="-2.55589276" z3="7.89275523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40096194" y3="-3.26972693" z3="8.74411806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43111671" y3="-1.99894265" z3="7.97046721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41891233" y3="-3.34321263" z3="6.58166116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2815297" y3="-2.63880344" z3="5.7410962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43288439" y3="-3.75593514" z3="6.44164689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.38473323" y3="-4.46746429" z3="6.47916116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55563807" y3="-5.0224238" z3="5.53719686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.54821913" y3="-5.19717032" z3="7.29705937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0684746" y3="-3.99361763" z3="6.51402247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25342739" y3="-3.24155791" z3="5.72501868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31945618" y3="-3.52413764" z3="7.4812527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.77213737" y3="-4.83149007" z3="6.35605643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15358574" y3="-1.70081253" z3="5.6339044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62818059" y3="-0.50622148" z3="6.97005016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8334155" y3="0.2458717" z3="6.95857757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81947658" y3="2.17374347" z3="8.85958111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.74777765" y3="2.75396914" z3="8.71593156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.98160434" y3="2.89176658" z3="8.91551895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.89392288" y3="1.65980955" z3="9.83931157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.59593097" y3="1.17732855" z3="7.7234812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.4777894" y3="0.51226277" z3="7.63486901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.50835212" y3="1.7312567" z3="6.77748695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3404867" y3="0.31569708" z3="7.88251149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.33328157" y3="-0.47031285" z3="7.0932701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35828924" y3="-0.22239781" z3="8.85623594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.05066428" y3="1.13895898" z3="7.80133835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97379518" y3="2.15200149" z3="7.10137533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.37311872" y3="1.02811076" z3="8.68378421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7047,2.0807,5.0204;-.9294,2.807,4.2161;.27,2.3583,5.4622;-1.4797,2.2022,5.7978;-.6745,.6545,4.4714;-.4372,-.0495,5.2882;.1474,.564,3.7339;-1.9818,.223,3.797;-1.8621,-.8094,3.4155;-2.135,.8648,2.9051;-3.2527,.2848,4.6584;-4.1193,.089,4.0039;-3.3857,1.2934,5.0929;-3.3473,-.7528,5.7814;-2.5529,-1.5602,8.0385;-3.5003,-2.1298,8.024;-2.4723,-1.0903,9.0423;-1.3864,-2.5559,7.8928;-1.401,-3.2697,8.7441;-.4311,-1.9989,7.9705;-1.4189,-3.3432,6.5817;-1.2815,-2.6388,5.7411;-2.4329,-3.7559,6.4416;-.3847,-4.4675,6.4792;-.5556,-5.0224,5.5372;-.5482,-5.1972,7.2971;1.0685,-3.9936,6.514;1.2534,-3.2416,5.725;1.3195,-3.5241,7.4813;1.7721,-4.8315,6.3561;-4.1536,-1.7008,5.6339;-2.6282,-.5062,6.9701;-1.8334,.2459,6.9586;-6.8195,2.1737,8.8596;-7.7478,2.754,8.7159;-5.9816,2.8918,8.9155;-6.8939,1.6598,9.8393;-6.5959,1.1773,7.7235;-7.4778,.5123,7.6349;-6.5084,1.7313,6.7775;-5.3405,.3157,7.8825;-5.3333,-.4703,7.0933;-5.3583,-.2224,8.8562;-4.0507,1.139,7.8013;-3.9738,2.152,7.1014;-3.3731,1.0281,8.6838;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721882940794</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009128006161 0.001445724552 0.024803864603 0.008513166168</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.010354238 -0.004371043 -0.000020587 0.000194969 0.000414638 0.000783894 0.000886648 0.000986217 0.001184470 0.001877498 0.002447323 0.002809180 0.003591813 0.004681183 0.005356429 0.005783825 0.006744132 0.007404052 0.007815450 0.008967934 0.010741687 0.012187799 0.014493768 0.017028005 0.019258355 0.020318212 0.024677169 0.026206327 0.031113752 0.033034463 0.033750190 0.034502610 0.037567240 0.039326098 0.040560970 0.043448092 0.045740056 0.049142386 0.049735360 0.050101100 0.051474979 0.052358411 0.052831013 0.054018136 0.056828821 0.058123518 0.058343488 0.062097088 0.065869004 0.067755742 0.069450035 0.072346605 0.076147767 0.076852722 0.077986926 0.078851770 0.081674315 0.082646988 0.088363251 0.092644701 0.096676625 0.099091979 0.101513853 0.104013763 0.108580293 0.111424371 0.113640045 0.116612081 0.118961762 0.130786118 0.134683966 0.137636621 0.140467161 0.146316725 0.149915397 0.153136221 0.164919936 0.168578767 0.171068052 0.174280543 0.179974437 0.192877128 0.194112649 0.210699904 0.213199700 0.222716644 0.228815408 0.242156248 0.254391881 0.256799362 0.310708554 0.321617231 0.350967659 0.397310193 0.414756970 0.449290635 0.500136320 0.527671321 0.562734649 0.597079359 0.631293291 0.661145838 0.684676462 0.742404942 0.747886372 0.750607107 0.759099143 0.768467562 0.769785572 0.785539341 0.786364433 0.799133127 0.801544393 0.805958757 0.815446978 0.817353288 0.826179181 0.842860287 0.850171908 0.863634032 0.871299562 0.880017368 0.897331211 0.898557121 0.904330819 0.910663821 0.913590539 0.923264048 0.940511035 0.987317694 1.353455878 1.498844994</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="-0.71535479" y3="2.09343386" z3="5.02427658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.94615034" y3="2.82205662" z3="4.2237778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25872373" y3="2.3744718" z3="5.46503507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48907201" y3="2.20742676" z3="5.8039566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.6785209" y3="0.66979478" z3="4.46931621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.43477355" y3="-0.03627247" z3="5.28239276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.14170116" y3="0.58721562" z3="3.72892789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.985211" y3="0.23321695" z3="3.79687317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.86103918" y3="-0.7978601" z3="3.41347243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14344212" y3="0.87573559" z3="2.90627369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25500153" y3="0.28728772" z3="4.66045215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.12154976" y3="0.08861525" z3="4.0068996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39221254" y3="1.29495365" z3="5.09551158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34512673" y3="-0.75188058" z3="5.78282158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54516039" y3="-1.56405823" z3="8.03609952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.49460134" y3="-2.13068877" z3="8.02295293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46329813" y3="-1.09253414" z3="9.03913238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38187842" y3="-2.56363475" z3="7.89278327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.39793069" y3="-3.27493342" z3="8.74618942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42535314" y3="-2.00881625" z3="7.96842968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41727662" y3="-3.35477716" z3="6.58427644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28060766" y3="-2.65354593" z3="5.74106576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43147894" y3="-3.76718195" z3="6.4474091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3848148" y3="-4.48035093" z3="6.48408223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.5589868" y3="-5.03963017" z3="5.54516789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.54703914" y3="-5.20576128" z3="7.30601315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06898029" y3="-4.00802717" z3="6.51243748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25257663" y3="-3.26072701" z3="5.71876922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32320156" y3="-3.5336165" z3="7.47651943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.77098928" y3="-4.84759441" z3="6.35683242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15817974" y3="-1.69525198" z3="5.64001948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61661581" y3="-0.5128829" z3="6.96542111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82422683" y3="0.24240503" z3="6.95547069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.82408756" y3="2.18187171" z3="8.8481539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.75832386" y3="2.75722723" z3="8.6911277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.98708158" y3="2.89612043" z3="8.90002887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.90418124" y3="1.67157384" z3="9.8251575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.59003645" y3="1.17482609" z3="7.72252638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.46968429" y3="0.51197772" z3="7.63324801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.49713564" y3="1.71404057" z3="6.7570813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.33434816" y3="0.31483058" z3="7.89721303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32898442" y3="-0.46221386" z3="7.11416356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35405345" y3="-0.21647021" z3="8.86715677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.04828148" y3="1.14451592" z3="7.80963934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.97555556" y3="2.15769328" z3="7.10984545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.36348489" y3="1.02787536" z3="8.68348775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7154,2.0934,5.0243;-.9462,2.8221,4.2238;.2587,2.3745,5.465;-1.4891,2.2074,5.804;-.6785,.6698,4.4693;-.4348,-.0363,5.2824;.1417,.5872,3.7289;-1.9852,.2332,3.7969;-1.861,-.7979,3.4135;-2.1434,.8757,2.9063;-3.255,.2873,4.6605;-4.1215,.0886,4.0069;-3.3922,1.295,5.0955;-3.3451,-.7519,5.7828;-2.5452,-1.5641,8.0361;-3.4946,-2.1307,8.023;-2.4633,-1.0925,9.0391;-1.3819,-2.5636,7.8928;-1.3979,-3.2749,8.7462;-.4254,-2.0088,7.9684;-1.4173,-3.3548,6.5843;-1.2806,-2.6535,5.7411;-2.4315,-3.7672,6.4474;-.3848,-4.4804,6.4841;-.559,-5.0396,5.5452;-.547,-5.2058,7.306;1.069,-4.008,6.5124;1.2526,-3.2607,5.7188;1.3232,-3.5336,7.4765;1.771,-4.8476,6.3568;-4.1582,-1.6953,5.64;-2.6166,-.5129,6.9654;-1.8242,.2424,6.9555;-6.8241,2.1819,8.8482;-7.7583,2.7572,8.6911;-5.9871,2.8961,8.9;-6.9042,1.6716,9.8252;-6.59,1.1748,7.7225;-7.4697,.512,7.6332;-6.4971,1.714,6.7571;-5.3343,.3148,7.8972;-5.329,-.4622,7.1142;-5.3541,-.2165,8.8672;-4.0483,1.1445,7.8096;-3.9756,2.1577,7.1098;-3.3635,1.0279,8.6835;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721894113157</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007436210083 0.001327882761 0.027095961139 0.008511149349</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012552763 -0.002990360 0.000040817 0.000204281 0.000400876 0.000765660 0.000860013 0.000957572 0.001184513 0.001903876 0.002466854 0.002821794 0.003609582 0.004731102 0.005357647 0.005840372 0.006782703 0.007463024 0.007848595 0.008976256 0.010746061 0.012208145 0.014505586 0.017027848 0.019260982 0.020319042 0.024676691 0.026206524 0.031108820 0.033034624 0.033750255 0.034501598 0.037576157 0.039747140 0.040771715 0.043451523 0.045741489 0.049162320 0.049737391 0.050101145 0.051483695 0.052363177 0.052831431 0.054020963 0.056820318 0.058134344 0.058352807 0.062101979 0.067692760 0.069271844 0.069609500 0.072402293 0.076147190 0.076850958 0.077987338 0.078886074 0.081678851 0.082800702 0.089077395 0.092837204 0.096674923 0.099171785 0.102298862 0.104071007 0.108585368 0.111424410 0.113652623 0.116612331 0.118977932 0.130786806 0.134680766 0.137634222 0.140437478 0.146389966 0.151820533 0.153571966 0.164932103 0.168628807 0.171077001 0.174287202 0.179973982 0.192912987 0.194208421 0.210700115 0.213198344 0.222713947 0.229088249 0.242227200 0.254494457 0.257081990 0.310756011 0.321619564 0.350973092 0.397342513 0.414753876 0.449300599 0.500176361 0.528624426 0.562741130 0.597080079 0.631294344 0.665295985 0.684676081 0.742404669 0.747886334 0.750607632 0.759100075 0.768602324 0.769785545 0.785539031 0.786364140 0.799134519 0.801917521 0.805966584 0.815521765 0.821969315 0.826188401 0.843788759 0.850191349 0.863632784 0.871311531 0.880443357 0.897528382 0.898563510 0.904346414 0.910762403 0.915822836 0.923265353 0.940577861 0.987460539 1.353560881 1.498924458</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="-0.73202053" y3="2.10888942" z3="5.02935643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.96787398" y3="2.83917889" z3="4.23174544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.24004277" y3="2.39515617" z3="5.4714106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.50674525" y3="2.21419178" z3="5.8094964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.68444118" y3="0.6878002" z3="4.46846084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.43594397" y3="-0.01997761" z3="5.27849663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.13649098" y3="0.61431158" z3="3.72802694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98748802" y3="0.24402001" z3="3.79409334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.85528243" y3="-0.78450132" z3="3.40622771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15063786" y3="0.88920475" z3="2.90622257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25772103" y3="0.28520804" z3="4.65777221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.12263644" y3="0.08144483" z3="4.00360783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.40238419" y3="1.29111657" z3="5.0947606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34199217" y3="-0.75620165" z3="5.77898673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5441252" y3="-1.5637652" z3="8.03445137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.49428314" y3="-2.12883843" z3="8.02058237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46307108" y3="-1.09049743" z3="9.03655862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38295449" y3="-2.5655313" z3="7.89461639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40039483" y3="-3.27485608" z3="8.74969812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42554273" y3="-2.01214226" z3="7.96885859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42054678" y3="-3.35943752" z3="6.58778279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28181664" y3="-2.6601269" z3="5.74318382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43661843" y3="-3.76916275" z3="6.4517286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.39065333" y3="-4.48848239" z3="6.49175603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.56638295" y3="-5.05212744" z3="5.55581475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.55400842" y3="-5.20959142" z3="7.31742908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06409129" y3="-4.0183902" z3="6.51757359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.24927021" y3="-3.27648804" z3="5.71887504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3180538" y3="-3.53762314" z3="7.47817558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.76491674" y3="-4.86028895" z3="6.36850972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.15407104" y3="-1.70279328" z3="5.63647356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61206206" y3="-0.51465511" z3="6.96147295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82109335" y3="0.24132639" z3="6.95231062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81275364" y3="2.1812298" z3="8.83560432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.74222595" y3="2.75738085" z3="8.67820528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.97687832" y3="2.90333566" z3="8.88135677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.88791724" y3="1.68088517" z3="9.82074406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.58086793" y3="1.16698386" z3="7.71520457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.46048979" y3="0.49972163" z3="7.63075723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.49122513" y3="1.70875982" z3="6.76560634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32482268" y3="0.31156397" z3="7.89434993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31465817" y3="-0.47586311" z3="7.11510599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.34948219" y3="-0.2166377" z3="8.86527634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03836664" y3="1.13787365" z3="7.81140237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96261379" y3="2.1519994" z3="7.11436857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.35174161" y3="1.01685302" z3="8.68539064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.732,2.1089,5.0294;-.9679,2.8392,4.2317;.24,2.3952,5.4714;-1.5067,2.2142,5.8095;-.6844,.6878,4.4685;-.4359,-.02,5.2785;.1365,.6143,3.728;-1.9875,.244,3.7941;-1.8553,-.7845,3.4062;-2.1506,.8892,2.9062;-3.2577,.2852,4.6578;-4.1226,.0814,4.0036;-3.4024,1.2911,5.0948;-3.342,-.7562,5.779;-2.5441,-1.5638,8.0345;-3.4943,-2.1288,8.0206;-2.4631,-1.0905,9.0366;-1.383,-2.5655,7.8946;-1.4004,-3.2749,8.7497;-.4255,-2.0121,7.9689;-1.4205,-3.3594,6.5878;-1.2818,-2.6601,5.7432;-2.4366,-3.7692,6.4517;-.3907,-4.4885,6.4918;-.5664,-5.0521,5.5558;-.554,-5.2096,7.3174;1.0641,-4.0184,6.5176;1.2493,-3.2765,5.7189;1.3181,-3.5376,7.4782;1.7649,-4.8603,6.3685;-4.1541,-1.7028,5.6365;-2.6121,-.5147,6.9615;-1.8211,.2413,6.9523;-6.8128,2.1812,8.8356;-7.7422,2.7574,8.6782;-5.9769,2.9033,8.8814;-6.8879,1.6809,9.8207;-6.5809,1.167,7.7152;-7.4605,.4997,7.6308;-6.4912,1.7088,6.7656;-5.3248,.3116,7.8943;-5.3147,-.4759,7.1151;-5.3495,-.2166,8.8653;-4.0384,1.1379,7.8114;-3.9626,2.152,7.1144;-3.3517,1.0169,8.6854;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721924723946</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006809401619 0.001133933014 0.026904524339 0.008512782728</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013342331 -0.002809054 0.000053280 0.000197094 0.000396509 0.000743118 0.000867076 0.000992949 0.001185489 0.001910935 0.002551225 0.002886809 0.003622655 0.004775337 0.005362703 0.005860637 0.006835238 0.007501188 0.007870687 0.008969564 0.010748183 0.012259841 0.014563873 0.017077466 0.019271221 0.020318387 0.024676730 0.026206805 0.031223451 0.033036844 0.033752052 0.034499115 0.037583977 0.040032058 0.041409625 0.043458568 0.045742715 0.049179208 0.049739333 0.050101372 0.051484638 0.052366745 0.052832827 0.054026016 0.056877005 0.058141269 0.058356329 0.062101191 0.067702638 0.069469109 0.070916667 0.072441187 0.076149064 0.076855069 0.077989078 0.078978683 0.081700245 0.083712573 0.089206262 0.092822636 0.096677069 0.099258148 0.102790578 0.104170464 0.108592750 0.111428138 0.113657466 0.116612470 0.118993081 0.130791510 0.134700113 0.137635544 0.140575004 0.146442582 0.152364282 0.154008620 0.164930833 0.168619859 0.171076257 0.174296356 0.179976359 0.192997726 0.194558202 0.210741420 0.213196608 0.222948501 0.229321432 0.242222498 0.254706482 0.257405012 0.310760362 0.321623818 0.350986173 0.397872271 0.414822837 0.449341015 0.500254743 0.530165248 0.562751559 0.597080242 0.631296113 0.666439649 0.684703569 0.742405685 0.747889304 0.750607909 0.759107920 0.768729273 0.769786149 0.785538811 0.786365450 0.799141093 0.803082676 0.805969574 0.815525448 0.823587005 0.826210815 0.843783515 0.850195076 0.863635828 0.871310615 0.881026272 0.897564822 0.898567340 0.904397371 0.910793884 0.919284466 0.923293762 0.940666549 0.987651822 1.353893014 1.499212688</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="-0.74705068" y3="2.12415905" z3="5.03193165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.98903451" y3="2.85535951" z3="4.23704215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22290701" y3="2.41671785" z3="5.4744297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.52207374" y3="2.22052276" z3="5.81285623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.68855213" y3="0.7054823" z3="4.46613478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.43398134" y3="-0.00308882" z3="5.27357134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.13252082" y3="0.64121611" z3="3.72490035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98843121" y3="0.25333819" z3="3.79104516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.84854143" y3="-0.77316918" z3="3.40076813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15586994" y3="0.89931521" z3="2.90467219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25941142" y3="0.28400834" z3="4.65372533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1222096" y3="0.07584124" z3="3.99841312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.41068479" y3="1.2889066" z3="5.09083943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34192407" y3="-0.75862187" z3="5.77413097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54417058" y3="-1.57068169" z3="8.02844992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.49682015" y3="-2.13214487" z3="8.01269032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46495876" y3="-1.09446048" z3="9.0298355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38623298" y3="-2.57676684" z3="7.89618671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40937212" y3="-3.2843986" z3="8.75244344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42725203" y3="-2.02644807" z3="7.97309354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42159233" y3="-3.3716935" z3="6.59059314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28322325" y3="-2.67208332" z3="5.7463479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43639756" y3="-3.78281112" z3="6.45329918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3894862" y3="-4.49822465" z3="6.49724128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.56261279" y3="-5.06270799" z3="5.56186539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.55155626" y3="-5.218864" z3="7.32310067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06315805" y3="-4.02447539" z3="6.52491907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.24658132" y3="-3.28340885" z3="5.72572172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31483335" y3="-3.54147952" z3="7.48489822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.76692648" y3="-4.86415819" z3="6.37867451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.16007258" y3="-1.69969839" z3="5.63395066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60468075" y3="-0.52539903" z3="6.95158331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81476113" y3="0.23120078" z3="6.94439815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80358348" y3="2.18885718" z3="8.82888703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.73587357" y3="2.76220156" z3="8.66767741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96725823" y3="2.90689282" z3="8.87181086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.88005565" y3="1.69368414" z3="9.81705047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57387599" y3="1.16753786" z3="7.71587853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.45415939" y3="0.50484385" z3="7.6355561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.47800982" y3="1.69421239" z3="6.74293131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32018646" y3="0.30929297" z3="7.90338468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30505177" y3="-0.48513811" z3="7.12867113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.34413783" y3="-0.20862002" z3="8.88564988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0356396" y3="1.13948785" z3="7.81616526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96325754" y3="2.15448091" z3="7.12041332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33885218" y3="1.01143925" z3="8.68005908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7471,2.1242,5.0319;-.989,2.8554,4.237;.2229,2.4167,5.4744;-1.5221,2.2205,5.8129;-.6886,.7055,4.4661;-.434,-.0031,5.2736;.1325,.6412,3.7249;-1.9884,.2533,3.791;-1.8485,-.7732,3.4008;-2.1559,.8993,2.9047;-3.2594,.284,4.6537;-4.1222,.0758,3.9984;-3.4107,1.2889,5.0908;-3.3419,-.7586,5.7741;-2.5442,-1.5707,8.0284;-3.4968,-2.1321,8.0127;-2.465,-1.0945,9.0298;-1.3862,-2.5768,7.8962;-1.4094,-3.2844,8.7524;-.4273,-2.0264,7.9731;-1.4216,-3.3717,6.5906;-1.2832,-2.6721,5.7463;-2.4364,-3.7828,6.4533;-.3895,-4.4982,6.4972;-.5626,-5.0627,5.5619;-.5516,-5.2189,7.3231;1.0632,-4.0245,6.5249;1.2466,-3.2834,5.7257;1.3148,-3.5415,7.4849;1.7669,-4.8642,6.3787;-4.1601,-1.6997,5.634;-2.6047,-.5254,6.9516;-1.8148,.2312,6.9444;-6.8036,2.1889,8.8289;-7.7359,2.7622,8.6677;-5.9673,2.9069,8.8718;-6.8801,1.6937,9.8171;-6.5739,1.1675,7.7159;-7.4542,.5048,7.6356;-6.478,1.6942,6.7429;-5.3202,.3093,7.9034;-5.3051,-.4851,7.1287;-5.3441,-.2086,8.8856;-4.0356,1.1395,7.8162;-3.9633,2.1545,7.1204;-3.3389,1.0114,8.6801;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721932222867</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007173509472 0.001196904219 0.029350737154 0.008511872668</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013747337 -0.003257381 0.000034994 0.000195785 0.000399680 0.000791322 0.000866219 0.001110102 0.001336478 0.001924487 0.002651994 0.003039817 0.003649616 0.004805951 0.005374202 0.005859517 0.006820398 0.007499078 0.007906268 0.008968253 0.010788770 0.012379124 0.014574836 0.017220486 0.019276562 0.020320780 0.024677547 0.026213971 0.031229128 0.033037422 0.033758006 0.034507644 0.037582511 0.040155484 0.042355039 0.043471273 0.045746332 0.049183533 0.049739287 0.050101425 0.051485281 0.052366728 0.052833831 0.054062405 0.056961602 0.058146221 0.058365196 0.062106499 0.067957410 0.069627407 0.071398059 0.072460970 0.076151046 0.076866435 0.077990704 0.079013557 0.081735969 0.085232438 0.089197545 0.093089096 0.096690694 0.099305724 0.102884308 0.104208465 0.108591601 0.111429323 0.113657205 0.116612273 0.119025730 0.130796230 0.134743787 0.137647731 0.141150995 0.146641405 0.152509554 0.154117257 0.164959012 0.168641049 0.171077589 0.174296286 0.179981230 0.193067517 0.195034555 0.210764793 0.213196714 0.223405682 0.229402753 0.242432863 0.254925387 0.258141934 0.310783972 0.321623389 0.350994104 0.398832972 0.414965500 0.449343674 0.500302673 0.531106527 0.562756457 0.597081457 0.631297915 0.666447152 0.684702442 0.742413026 0.747889333 0.750607841 0.759108182 0.768726605 0.769786418 0.785540293 0.786369081 0.799140901 0.804092622 0.805970211 0.815534860 0.824455703 0.826221789 0.844785062 0.850206938 0.863636428 0.871319477 0.881163568 0.897565811 0.898567403 0.904398279 0.910796654 0.922924149 0.924382743 0.941822777 0.987646766 1.354084412 1.499217795</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="-0.76567327" y3="2.14171533" z3="5.03388922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.01471887" y3="2.87244444" z3="4.24074338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.20142771" y3="2.44271882" z3="5.4770835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.54169226" y3="2.22889519" z3="5.81495078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.69319112" y3="0.72494235" z3="4.46464113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.43118292" y3="0.01687618" z3="5.27018075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12841987" y3="0.67056685" z3="3.72302323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98869146" y3="0.26121328" z3="3.78847561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.83901558" y3="-0.76371755" z3="3.39749314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16120719" y3="0.90615728" z3="2.90224872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26164005" y3="0.28035083" z3="4.64891084">
                           <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">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46623797" y3="-1.09507538" z3="9.02550457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42308832" y3="-3.3818322" z3="6.59439293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.28340377" y3="-2.68440887" z3="5.74830763">
                           <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="-0.56230142" y3="-5.07575124" z3="5.57008192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.55444021" y3="-5.22730226" z3="7.3323312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06286417" y3="-4.03399246" z3="6.5338317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.76751746" y3="-4.87418426" z3="6.39026875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.1632604" y3="-1.70097278" z3="5.63405057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60003666" y3="-0.53050047" z3="6.9450435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80912391" y3="0.22544686" z3="6.93687053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7922738" y3="2.18951522" z3="8.82603292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94962714" y3="2.89817603" z3="8.86493626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.87335668" y3="1.69419435" z3="9.80959137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.56597339" y3="1.16763845" z3="7.71323951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.44763189" y3="0.50142113" z3="7.63509043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.47619811" y3="1.69906141" z3="6.7568441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31227132" y3="0.31099215" z3="7.90163372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30142971" y3="-0.47611342" z3="7.12766459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3392988" y3="-0.21109843" z3="8.87353078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02668563" y3="1.13710602" z3="7.81452462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95238212" y3="2.15273744" z3="7.12074341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32840062" y3="1.00503847" z3="8.67599277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7657,2.1417,5.0339;-1.0147,2.8724,4.2407;.2014,2.4427,5.4771;-1.5417,2.2289,5.815;-.6932,.7249,4.4646;-.4312,.0169,5.2702;.1284,.6706,3.723;-1.9887,.2612,3.7885;-1.839,-.7637,3.3975;-2.1612,.9062,2.9022;-3.2616,.2804,4.6489;-4.1213,.066,3.9914;-3.4217,1.284,5.0861;-3.3414,-.7622,5.77;-2.5441,-1.5733,8.0248;-3.4985,-2.132,8.0081;-2.4662,-1.0951,9.0255;-1.3889,-2.5836,7.8983;-1.4177,-3.2891,8.7562;-.4281,-2.0365,7.9771;-1.4231,-3.3818,6.5944;-1.2834,-2.6844,5.7483;-2.4381,-3.7937,6.4576;-.3906,-4.5086,6.5049;-.5623,-5.0758,5.5701;-.5544,-5.2273,7.3323;1.0629,-4.034,6.5338;1.2477,-3.2945,5.7332;1.3125,-3.5482,7.4935;1.7675,-4.8742,6.3903;-4.1633,-1.701,5.6341;-2.6,-.5305,6.945;-1.8091,.2254,6.9369;-6.7923,2.1895,8.826;-7.7195,2.77,8.6643;-5.9496,2.8982,8.8649;-6.8734,1.6942,9.8096;-6.566,1.1676,7.7132;-7.4476,.5014,7.6351;-6.4762,1.6991,6.7568;-5.3123,.311,7.9016;-5.3014,-.4761,7.1277;-5.3393,-.2111,8.8735;-4.0267,1.1371,7.8145;-3.9524,2.1527,7.1207;-3.3284,1.005,8.676;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721943236903</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006401199048 0.001201151452 0.027447990211 0.008512540856</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013714690 -0.002990119 0.000028706 0.000194383 0.000402765 0.000799527 0.000905217 0.001128920 0.001467233 0.001930574 0.002708758 0.003211560 0.003704202 0.004809227 0.005385244 0.005869859 0.006889323 0.007498075 0.007954264 0.008998666 0.010794851 0.012422128 0.014576291 0.017209299 0.019276031 0.020319996 0.024677613 0.026229254 0.031248058 0.033038792 0.033760158 0.034510747 0.037593218 0.040157933 0.042869933 0.043512258 0.045745626 0.049183603 0.049740118 0.050108502 0.051486105 0.052370393 0.052835287 0.054120292 0.057038832 0.058150921 0.058367023 0.062109881 0.068461375 0.070117467 0.071508705 0.072458637 0.076151889 0.076864901 0.077989994 0.079012123 0.081735534 0.086639018 0.089261091 0.093783472 0.096715763 0.099321187 0.102880757 0.104220416 0.108591577 0.111432567 0.113658027 0.116612037 0.119304749 0.130802399 0.134780644 0.137673433 0.141783006 0.146834177 0.152548371 0.154108913 0.165004762 0.168737535 0.171082341 0.174309588 0.179985719 0.193111919 0.195267545 0.210775184 0.213197934 0.223854530 0.229549069 0.242739734 0.255118157 0.259064273 0.310811328 0.321635587 0.351000921 0.399535535 0.415088755 0.449351931 0.500310372 0.531195410 0.562757823 0.597081524 0.631304729 0.667315970 0.684703867 0.742412891 0.747889264 0.750611661 0.759108107 0.768734421 0.769789835 0.785541666 0.786368914 0.799142989 0.805239886 0.805987571 0.815539724 0.824925728 0.826240456 0.847743607 0.850448724 0.863636664 0.871320095 0.881169188 0.897571028 0.898568824 0.904398472 0.910801781 0.923089945 0.926955366 0.944420769 0.987683243 1.354177368 1.499217542</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="-0.78564847" y3="2.15707765" z3="5.03756215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.04216686" y3="2.88606797" z3="4.24507968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.17852382" y3="2.46778243" z3="5.48112548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.56303576" y3="2.23519979" z3="5.81863644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.69768312" y3="0.74184209" z3="4.46635319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.42922848" y3="0.03547592" z3="5.2710184">
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                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16253831" y3="0.90752051" z3="2.89996464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39372626" y3="-2.59172576" z3="7.89792811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42276034" y3="-3.38976531" z3="6.59428096">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55530311" y3="-5.08218863" z3="5.5726906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.55503614" y3="-5.23537238" z3="7.33436458">
                           <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="a30" x3="1.77023964" y3="-4.87807591" z3="6.40281734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.16720629" y3="-1.70445133" z3="5.63107451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59833395" y3="-0.53755937" z3="6.9386061">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80506633" y3="0.21545296" z3="6.93041313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.70597064" y3="2.77831717" z3="8.6654211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93701501" y3="2.9125209" z3="8.86415734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.85466224" y3="1.70777694" z3="9.81884488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55990514" y3="1.16911376" z3="7.71571066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.44310065" y3="0.50902337" z3="7.64138682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46885466" y3="1.69374238" z3="6.74494611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30835306" y3="0.31045328" z3="7.89925216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29663236" y3="-0.48513097" z3="7.12556171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33283135" y3="-0.20809906" z3="8.87978226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02092167" y3="1.13444432" z3="7.80993148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94442535" y3="2.14871728" z3="7.11472574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3201798" y3="1.00040057" z3="8.66973954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7856,2.1571,5.0376;-1.0422,2.8861,4.2451;.1785,2.4678,5.4811;-1.563,2.2352,5.8186;-.6977,.7418,4.4664;-.4292,.0355,5.271;.1254,.6969,3.7259;-1.987,.2653,3.7874;-1.8268,-.7587,3.398;-2.1625,.9075,2.9;-3.2632,.2744,4.6429;-4.1188,.0542,3.982;-3.4322,1.2771,5.0796;-3.342,-.7678,5.7645;-2.5477,-1.5799,8.0188;-3.5021,-2.1367,7.998;-2.4733,-1.1022,9.0195;-1.3937,-2.5917,7.8979;-1.4275,-3.297,8.7559;-.4331,-2.0462,7.9815;-1.4228,-3.3898,6.5943;-1.2816,-2.6921,5.7488;-2.4367,-3.8028,6.4545;-.3887,-4.5158,6.5082;-.5553,-5.0822,5.5727;-.555,-5.2354,7.3344;1.0636,-4.0396,6.5441;1.2509,-3.2986,5.7456;1.3079,-3.5554,7.5052;1.7702,-4.8781,6.4028;-4.1672,-1.7045,5.6311;-2.5983,-.5376,6.9386;-1.8051,.2155,6.9304;-6.7793,2.1968,8.8262;-7.706,2.7783,8.6654;-5.937,2.9125,8.8642;-6.8547,1.7078,9.8188;-6.5599,1.1691,7.7157;-7.4431,.509,7.6414;-6.4689,1.6937,6.7449;-5.3084,.3105,7.8993;-5.2966,-.4851,7.1256;-5.3328,-.2081,8.8798;-4.0209,1.1344,7.8099;-3.9444,2.1487,7.1147;-3.3202,1.0004,8.6697;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721973530770</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006535809759 0.000944450671 0.029804877148 0.008512354956</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013749045 -0.001884274 0.000021715 0.000194362 0.000404306 0.000811385 0.000917031 0.001127199 0.001629328 0.001950590 0.002709583 0.003211091 0.003716505 0.004808388 0.005384419 0.005891472 0.006946662 0.007516696 0.007981635 0.008991838 0.010795371 0.012441511 0.014586189 0.017219114 0.019290253 0.020321270 0.024677438 0.026231443 0.031340099 0.033046440 0.033760153 0.034513682 0.037612668 0.040160815 0.042952303 0.043527462 0.045748432 0.049185986 0.049739979 0.050110674 0.051487472 0.052373965 0.052836090 0.054128111 0.057033404 0.058149862 0.058370102 0.062111222 0.068672660 0.070535793 0.071584324 0.072458209 0.076153734 0.076864887 0.077989449 0.079024824 0.081737754 0.087647562 0.089393220 0.094279053 0.096728638 0.099320540 0.102957886 0.104299366 0.108592798 0.111434164 0.113664556 0.116612720 0.119936899 0.130803700 0.134792997 0.137681422 0.142115439 0.147039485 0.152571757 0.154138332 0.165033254 0.168844564 0.171097910 0.174330410 0.180001525 0.193130183 0.195310747 0.210790933 0.213222280 0.224210296 0.229629512 0.243029987 0.255198720 0.259391335 0.310825984 0.321646437 0.351000531 0.399612718 0.415088197 0.449370133 0.500313951 0.531261268 0.562757873 0.597081469 0.631306621 0.667797099 0.684705748 0.742423825 0.747889401 0.750614698 0.759108088 0.768735411 0.769793885 0.785544596 0.786374763 0.799142877 0.805669421 0.806096060 0.815539818 0.825240363 0.826260683 0.849651816 0.851570468 0.863647847 0.871319444 0.881172418 0.897626302 0.898572294 0.904404962 0.910802097 0.923091047 0.928017450 0.948063962 0.987785589 1.354183647 1.499219125</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="-0.80759228" y3="2.17061389" z3="5.04146268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.07197174" y3="2.89696237" z3="4.24919908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.15215569" y3="2.4925623" z3="5.48603917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.5866665" y3="2.23938072" z3="5.82151817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.7020365" y3="0.7568715" z3="4.46956211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.4263572" y3="0.05296959" z3="5.27402071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12271116" y3="0.72191969" z3="3.73033419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98456144" y3="0.26581576" z3="3.7878251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81281876" y3="-0.75752005" z3="3.40146376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16319663" y3="0.90407896" z3="2.89803628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26457495" y3="0.26570824" z3="4.63786727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.11550298" y3="0.03868245" z3="3.97323306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44268497" y3="1.26779081" z3="5.07227774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.3438182" y3="-0.77458853" z3="5.76126294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54809729" y3="-1.58728131" z3="8.01543323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50474497" y3="-2.14264549" z3="7.99599996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.47206541" y3="-1.10740221" z3="9.01610043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3948987" y3="-2.60072594" z3="7.8965798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43105727" y3="-3.30570333" z3="8.75485616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43288832" y3="-2.05618202" z3="7.98159921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42079023" y3="-3.3990345" z3="6.59255993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27758127" y3="-2.70083345" z3="5.74790683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4341497" y3="-3.81283059" z3="6.44993542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.38527716" y3="-4.52365109" z3="6.50938956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.54663282" y3="-5.08776708" z3="5.57148665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.55482566" y3="-5.24544666" z3="7.33274794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06627012" y3="-4.04653588" z3="6.55394704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25642374" y3="-3.30207343" z3="5.7594933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30693808" y3="-3.56626622" z3="7.5184188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7738881" y3="-4.88419139" z3="6.4119795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.17336827" y3="-1.70741049" z3="5.63142813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59692695" y3="-0.54629424" z3="6.93340724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80071644" y3="0.20372687" z3="6.92316439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77051273" y3="2.20478705" z3="8.82795711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.69374933" y3="2.79252238" z3="8.66972033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.921835" y3="2.9059592" z3="8.86673082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.85291456" y3="1.71067796" z3="9.81262655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55510629" y3="1.18074661" z3="7.71490657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.44064113" y3="0.52090012" z3="7.64319511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.4654544" y3="1.7079477" z3="6.75271825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30400501" y3="0.31598708" z3="7.89948595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29776147" y3="-0.4760873" z3="7.1254826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32750652" y3="-0.20501721" z3="8.87459451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01516651" y3="1.13648089" z3="7.80393391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94013619" y3="2.14924394" z3="7.10495729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31176397" y3="1.00360855" z3="8.66104345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8076,2.1706,5.0415;-1.072,2.897,4.2492;.1522,2.4926,5.486;-1.5867,2.2394,5.8215;-.702,.7569,4.4696;-.4264,.053,5.274;.1227,.7219,3.7303;-1.9846,.2658,3.7878;-1.8128,-.7575,3.4015;-2.1632,.9041,2.898;-3.2646,.2657,4.6379;-4.1155,.0387,3.9732;-3.4427,1.2678,5.0723;-3.3438,-.7746,5.7613;-2.5481,-1.5873,8.0154;-3.5047,-2.1426,7.996;-2.4721,-1.1074,9.0161;-1.3949,-2.6007,7.8966;-1.4311,-3.3057,8.7549;-.4329,-2.0562,7.9816;-1.4208,-3.399,6.5926;-1.2776,-2.7008,5.7479;-2.4341,-3.8128,6.4499;-.3853,-4.5237,6.5094;-.5466,-5.0878,5.5715;-.5548,-5.2454,7.3327;1.0663,-4.0465,6.5539;1.2564,-3.3021,5.7595;1.3069,-3.5663,7.5184;1.7739,-4.8842,6.412;-4.1734,-1.7074,5.6314;-2.5969,-.5463,6.9334;-1.8007,.2037,6.9232;-6.7705,2.2048,8.828;-7.6937,2.7925,8.6697;-5.9218,2.906,8.8667;-6.8529,1.7107,9.8126;-6.5551,1.1807,7.7149;-7.4406,.5209,7.6432;-6.4655,1.7079,6.7527;-5.304,.316,7.8995;-5.2978,-.4761,7.1255;-5.3275,-.205,8.8746;-4.0152,1.1365,7.8039;-3.9401,2.1492,7.105;-3.3118,1.0036,8.661;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721999075481</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005281248432 0.000709525768 0.027349397825 0.008513640597</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013748368 -0.001218029 0.000017808 0.000198063 0.000396521 0.000812240 0.000936977 0.001128450 0.001726581 0.002008360 0.002709513 0.003243957 0.003728722 0.004811055 0.005388284 0.005940928 0.007015830 0.007540971 0.007992174 0.008988334 0.010806141 0.012436945 0.014606843 0.017288904 0.019316446 0.020333110 0.024677416 0.026232125 0.031447883 0.033054341 0.033760317 0.034513252 0.037652607 0.040161054 0.042973243 0.043536536 0.045753158 0.049189120 0.049740190 0.050113133 0.051489405 0.052373765 0.052838202 0.054129444 0.057103488 0.058167986 0.058379747 0.062114447 0.068733243 0.070587824 0.071595119 0.072459876 0.076154877 0.076865400 0.077997086 0.079022977 0.081739553 0.088144772 0.089431771 0.094405892 0.096727701 0.099324431 0.103041174 0.104411432 0.108600046 0.111434077 0.113667263 0.116612898 0.120767041 0.130805079 0.134793293 0.137685892 0.142255402 0.147097103 0.152573494 0.154183746 0.165037978 0.168876897 0.171105443 0.174350147 0.180039816 0.193164793 0.195317906 0.210811212 0.213220050 0.224405417 0.229757373 0.243110533 0.255227183 0.259503579 0.310841441 0.321666535 0.351030674 0.399621255 0.415089634 0.449401531 0.500330786 0.531367590 0.562767521 0.597081614 0.631318143 0.667919405 0.684705772 0.742505535 0.747890212 0.750619431 0.759108066 0.768735776 0.769795215 0.785544822 0.786375127 0.799143315 0.805831607 0.806530251 0.815547116 0.825548790 0.826303561 0.849815463 0.852534955 0.863650392 0.871327142 0.881173978 0.897628270 0.898573657 0.904407175 0.910806439 0.923092704 0.928208838 0.950843992 0.987830221 1.354345922 1.499217693</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="-0.82686368" y3="2.18175414" z3="5.04614462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.09932114" y3="2.90441619" z3="4.25308325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.12979285" y3="2.5146288" z3="5.49020882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.60677276" y3="2.24264648" z3="5.82645104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.70578554" y3="0.76887716" z3="4.47515004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.4242122" y3="0.0684462" z3="5.28045415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1206971" y3="0.74189383" z3="3.73750112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98165147" y3="0.26413699" z3="3.79057096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.7996549" y3="-0.75910652" z3="3.40850645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16163778" y3="0.89753589" z3="2.89761051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26591648" y3="0.25706512" z3="4.63423952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.112104" y3="0.02475224" z3="3.96538814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45165252" y3="1.25879474" z3="5.06634848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34726564" y3="-0.78181385" z3="5.75912964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55124127" y3="-1.5973599" z3="8.0113955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.5039951" y3="-2.15512755" z3="7.98538283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.48233029" y3="-1.12063194" z3="9.01205812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39550776" y3="-2.60769508" z3="7.89616717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43366913" y3="-3.31420628" z3="8.75285991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43604846" y3="-2.06158967" z3="7.98620196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41538119" y3="-3.40464542" z3="6.59156258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27036504" y3="-2.70608378" z3="5.74722825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42763788" y3="-3.82032221" z3="6.44572623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37908204" y3="-4.52940392" z3="6.50996512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.537997" y3="-5.09302915" z3="5.57022372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.55226566" y3="-5.25231893" z3="7.33206078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07402721" y3="-4.05299548" z3="6.55962472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.26770568" y3="-3.30571675" z3="5.76811802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31211869" y3="-3.57609168" z3="7.52686128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.78132418" y3="-4.89110445" z3="6.41597096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.18058463" y3="-1.71169035" z3="5.6308779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59859705" y3="-0.55552841" z3="6.93037445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80029479" y3="0.19264109" z3="6.91957129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75839719" y3="2.21596057" z3="8.83236907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.68170964" y3="2.80524557" z3="8.67703913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91077998" y3="2.92509903" z3="8.86568392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.83309535" y3="1.7242669" z3="9.82252692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55410671" y3="1.18869339" z3="7.71950139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.44076041" y3="0.52926824" z3="7.65255478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.47106903" y3="1.71493565" z3="6.75116358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30674852" y3="0.32318278" z3="7.88975694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30664829" y3="-0.46475067" z3="7.1123756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32724715" y3="-0.20101579" z3="8.86520107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01531147" y3="1.13811426" z3="7.79617452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93194419" y3="2.14737932" z3="7.09609719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31398117" y3="1.00294944" z3="8.6544266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8269,2.1818,5.0461;-1.0993,2.9044,4.2531;.1298,2.5146,5.4902;-1.6068,2.2426,5.8265;-.7058,.7689,4.4752;-.4242,.0684,5.2805;.1207,.7419,3.7375;-1.9817,.2641,3.7906;-1.7997,-.7591,3.4085;-2.1616,.8975,2.8976;-3.2659,.2571,4.6342;-4.1121,.0248,3.9654;-3.4517,1.2588,5.0663;-3.3473,-.7818,5.7591;-2.5512,-1.5974,8.0114;-3.504,-2.1551,7.9854;-2.4823,-1.1206,9.0121;-1.3955,-2.6077,7.8962;-1.4337,-3.3142,8.7529;-.436,-2.0616,7.9862;-1.4154,-3.4046,6.5916;-1.2704,-2.7061,5.7472;-2.4276,-3.8203,6.4457;-.3791,-4.5294,6.51;-.538,-5.093,5.5702;-.5523,-5.2523,7.3321;1.074,-4.053,6.5596;1.2677,-3.3057,5.7681;1.3121,-3.5761,7.5269;1.7813,-4.8911,6.416;-4.1806,-1.7117,5.6309;-2.5986,-.5555,6.9304;-1.8003,.1926,6.9196;-6.7584,2.216,8.8324;-7.6817,2.8052,8.677;-5.9108,2.9251,8.8657;-6.8331,1.7243,9.8225;-6.5541,1.1887,7.7195;-7.4408,.5293,7.6526;-6.4711,1.7149,6.7512;-5.3067,.3232,7.8898;-5.3066,-.4648,7.1124;-5.3272,-.201,8.8652;-4.0153,1.1381,7.7962;-3.9319,2.1474,7.0961;-3.314,1.0029,8.6544;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722005483600</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004337505344 0.000709130669 0.025325384221 0.008509885152</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013752082 -0.001385326 0.000015962 0.000199124 0.000379465 0.000814560 0.000991627 0.001129310 0.001788100 0.002088675 0.002710977 0.003571540 0.003739857 0.004816040 0.005406762 0.006019107 0.007043943 0.007554182 0.007991739 0.008989082 0.010859072 0.012463938 0.014643927 0.017432668 0.019378568 0.020363539 0.024678620 0.026248672 0.031512663 0.033056641 0.033761083 0.034513379 0.037671661 0.040184252 0.042998946 0.043547492 0.045756343 0.049189046 0.049739891 0.050112865 0.051493865 0.052376422 0.052844103 0.054159398 0.057353943 0.058277790 0.058503252 0.062119663 0.068757981 0.070595875 0.071598457 0.072504334 0.076156156 0.076867782 0.078016583 0.079040224 0.081740569 0.088401316 0.089436412 0.094403359 0.096735669 0.099330857 0.103094418 0.104508993 0.108602624 0.111434681 0.113671022 0.116613131 0.121496658 0.130804792 0.134796116 0.137688121 0.142273508 0.147097689 0.152577578 0.154232973 0.165038604 0.168907520 0.171141346 0.174371834 0.180127579 0.193225745 0.195328910 0.210891618 0.213226240 0.224525454 0.230008850 0.243151430 0.255243435 0.259499624 0.311060301 0.321685367 0.351049680 0.399709939 0.415123145 0.449437452 0.500358244 0.531531797 0.562769674 0.597085738 0.631361408 0.667956029 0.684708893 0.742620963 0.747894862 0.750623439 0.759108592 0.768743302 0.769801150 0.785556501 0.786382722 0.799143225 0.805865045 0.807136874 0.815558808 0.825697573 0.826362744 0.849923451 0.852921064 0.863651497 0.871338483 0.881292502 0.897631344 0.898587305 0.904441723 0.910813013 0.923115118 0.928209882 0.952510641 0.987831283 1.354898529 1.499285068</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="-0.84635473" y3="2.19095019" z3="5.04834837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.12405533" y3="2.90893222" z3="4.25335469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.10558612" y3="2.53420566" z3="5.49364586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.62831667" y3="2.2464248" z3="5.82632359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.70980555" y3="0.77807556" z3="4.48076361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.42420417" y3="0.08206967" z3="5.28831883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11948327" y3="0.75709103" z3="3.7463849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9779334" y3="0.25971107" z3="3.79202933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.78525486" y3="-0.76351849" z3="3.41541134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15821742" y3="0.88763718" z3="2.89537817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26722506" y3="0.24602342" z3="4.62776319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.10799732" y3="0.00780565" z3="3.95428902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46139534" y3="1.24741972" z3="5.0570564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35103204" y3="-0.79020222" z3="5.75482404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55503534" y3="-1.60553432" z3="8.00750736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51158493" y3="-2.16195996" z3="7.98372087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.48291381" y3="-1.12589323" z3="9.00922209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39855265" y3="-2.61678259" z3="7.89260433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43819588" y3="-3.32439049" z3="8.74845805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43877284" y3="-2.06983296" z3="7.98571258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41241048" y3="-3.41115203" z3="6.58616162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2654804" y3="-2.70954301" z3="5.74499288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42273221" y3="-3.82879384" z3="6.4352783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37312542" y3="-4.53254295" z3="6.50662821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52212663" y3="-5.09018326" z3="5.5636749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.54973995" y3="-5.26038714" z3="7.32315054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07605491" y3="-4.0529106" z3="6.57033897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.27330531" y3="-3.30076689" z3="5.78463034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30479749" y3="-3.58196743" z3="7.54115047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.78626143" y3="-4.88723095" z3="6.42841704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.18956387" y3="-1.71637639" z3="5.62961608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60004586" y3="-0.56448315" z3="6.92559231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.79838331" y3="0.17917787" z3="6.91307901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75224251" y3="2.22539394" z3="8.83812308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.67262085" y3="2.81937876" z3="8.68769435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89981204" y3="2.92383853" z3="8.87505527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.82932005" y3="1.72938996" z3="9.82396366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54988233" y3="1.20245949" z3="7.71948402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.44133944" y3="0.55459363" z3="7.65028717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46126371" y3="1.73261641" z3="6.75808173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30260027" y3="0.32654983" z3="7.89133499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30538206" y3="-0.46331983" z3="7.11203057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3233257" y3="-0.199342" z3="8.86507398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00876643" y3="1.1378583" z3="7.79108249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92884174" y3="2.14597267" z3="7.08520333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30360473" y3="1.00399438" z3="8.64664631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8464,2.191,5.0483;-1.1241,2.9089,4.2534;.1056,2.5342,5.4936;-1.6283,2.2464,5.8263;-.7098,.7781,4.4808;-.4242,.0821,5.2883;.1195,.7571,3.7464;-1.9779,.2597,3.792;-1.7853,-.7635,3.4154;-2.1582,.8876,2.8954;-3.2672,.246,4.6278;-4.108,.0078,3.9543;-3.4614,1.2474,5.0571;-3.351,-.7902,5.7548;-2.555,-1.6055,8.0075;-3.5116,-2.162,7.9837;-2.4829,-1.1259,9.0092;-1.3986,-2.6168,7.8926;-1.4382,-3.3244,8.7485;-.4388,-2.0698,7.9857;-1.4124,-3.4112,6.5862;-1.2655,-2.7095,5.745;-2.4227,-3.8288,6.4353;-.3731,-4.5325,6.5066;-.5221,-5.0902,5.5637;-.5497,-5.2604,7.3232;1.0761,-4.0529,6.5703;1.2733,-3.3008,5.7846;1.3048,-3.582,7.5412;1.7863,-4.8872,6.4284;-4.1896,-1.7164,5.6296;-2.6,-.5645,6.9256;-1.7984,.1792,6.9131;-6.7522,2.2254,8.8381;-7.6726,2.8194,8.6877;-5.8998,2.9238,8.8751;-6.8293,1.7294,9.824;-6.5499,1.2025,7.7195;-7.4413,.5546,7.6503;-6.4613,1.7326,6.7581;-5.3026,.3265,7.8913;-5.3054,-.4633,7.112;-5.3233,-.1993,8.8651;-4.0088,1.1379,7.7911;-3.9288,2.146,7.0852;-3.3036,1.004,8.6466;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722004532038</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004376173535 0.000792946648 0.029100218154 0.008512439762</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013867273 -0.001437875 0.000018482 0.000204824 0.000384398 0.000818431 0.000991892 0.001129241 0.001786250 0.002095865 0.002710419 0.003716505 0.003951467 0.004824114 0.005430627 0.006183677 0.007051486 0.007577362 0.008021376 0.008988940 0.010926352 0.012512856 0.014657040 0.017531731 0.019448216 0.020423187 0.024678554 0.026292510 0.031502915 0.033058474 0.033760918 0.034514885 0.037686062 0.040207474 0.043044289 0.043572170 0.045756132 0.049193355 0.049740067 0.050113503 0.051496251 0.052386876 0.052853155 0.054225759 0.057579588 0.058329366 0.059205536 0.062139633 0.068764619 0.070776025 0.071601294 0.072623860 0.076156656 0.076874557 0.078047705 0.079088682 0.081747381 0.088549632 0.089442990 0.094424950 0.096754140 0.099334952 0.103118652 0.104521549 0.108605110 0.111434988 0.113674803 0.116613379 0.122003978 0.130804909 0.134816926 0.137723481 0.142274600 0.147124647 0.152597810 0.154294056 0.165045855 0.168965929 0.171248404 0.174414931 0.180216547 0.193300192 0.195375679 0.211038602 0.213227612 0.224617651 0.230338831 0.243162346 0.255266642 0.259559187 0.311428072 0.321717818 0.351077361 0.399739147 0.415131608 0.449456155 0.500358696 0.531526206 0.562774190 0.597097380 0.631419795 0.668439431 0.684737586 0.742763142 0.747899498 0.750624872 0.759109023 0.768745036 0.769812220 0.785600215 0.786394354 0.799146275 0.805940562 0.808667839 0.815578079 0.825777435 0.826438147 0.850009884 0.852974060 0.863660749 0.871357637 0.881606979 0.897632294 0.898641109 0.904555909 0.910829877 0.923144536 0.928291570 0.953373767 0.987916289 1.355617138 1.499445947</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="-0.86437311" y3="2.20181332" z3="5.04925629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.15315555" y3="2.91559207" z3="4.25344567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.08518637" y3="2.55723058" z3="5.49145481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64552323" y3="2.24874071" z3="5.82977111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.71198064" y3="0.78988757" z3="4.48318769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.41984923" y3="0.09753272" z3="5.29183508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11869615" y3="0.77690325" z3="3.74955445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.97385469" y3="0.25782237" z3="3.79276897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.77143058" y3="-0.76549013" z3="3.42127361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15563707" y3="0.88026738" z3="2.89235433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26706014" y3="0.23853574" z3="4.62289106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.10355205" y3="-0.00428843" z3="3.94551198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46762161" y3="1.24007531" z3="5.04895826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35497888" y3="-0.79583624" z3="5.75190428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55949889" y3="-1.61638555" z3="8.00220521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51136891" y3="-2.17494634" z3="7.96902899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49812224" y3="-1.13915643" z3="9.00299098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.40131589" y3="-2.6249483" z3="7.89481395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44468191" y3="-3.33328548" z3="8.74981278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44274323" y3="-2.07712484" z3="7.9924864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4094641" y3="-3.41912212" z3="6.58784616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.26263259" y3="-2.71732277" z3="5.74644813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41886014" y3="-3.84035727" z3="6.43502592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36716649" y3="-4.53812897" z3="6.50879782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.5134937" y3="-5.09432315" z3="5.56231757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.54586589" y3="-5.26889636" z3="7.32255841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0832873" y3="-4.05640072" z3="6.57846391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28134907" y3="-3.29894923" z3="5.79809657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31135619" y3="-3.5903209" z3="7.55417808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79488702" y3="-4.89044833" z3="6.4311397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.20162153" y3="-1.7148083" z3="5.62918091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59928459" y3="-0.57688456" z3="6.91901591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.79600831" y3="0.16580103" z3="6.90709281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.74041051" y3="2.23178619" z3="8.84536852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.66081935" y3="2.82796665" z3="8.69859985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88744403" y3="2.93208302" z3="8.88208657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.81777926" y3="1.73273504" z3="9.8302578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5472939" y3="1.2140722" z3="7.72459242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.43911206" y3="0.55836416" z3="7.65657676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46548244" y3="1.74616373" z3="6.75992039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30420464" y3="0.33751145" z3="7.88323207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31356765" y3="-0.44642054" z3="7.10072348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32092021" y3="-0.19281923" z3="8.8545571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00897158" y3="1.14437628" z3="7.78605505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91929477" y3="2.14958332" z3="7.08221842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30228534" y3="1.00227633" z3="8.63803202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8644,2.2018,5.0493;-1.1532,2.9156,4.2534;.0852,2.5572,5.4915;-1.6455,2.2487,5.8298;-.712,.7899,4.4832;-.4198,.0975,5.2918;.1187,.7769,3.7496;-1.9739,.2578,3.7928;-1.7714,-.7655,3.4213;-2.1556,.8803,2.8924;-3.2671,.2385,4.6229;-4.1036,-.0043,3.9455;-3.4676,1.2401,5.049;-3.355,-.7958,5.7519;-2.5595,-1.6164,8.0022;-3.5114,-2.1749,7.969;-2.4981,-1.1392,9.003;-1.4013,-2.6249,7.8948;-1.4447,-3.3333,8.7498;-.4427,-2.0771,7.9925;-1.4095,-3.4191,6.5878;-1.2626,-2.7173,5.7464;-2.4189,-3.8404,6.435;-.3672,-4.5381,6.5088;-.5135,-5.0943,5.5623;-.5459,-5.2689,7.3226;1.0833,-4.0564,6.5785;1.2813,-3.2989,5.7981;1.3114,-3.5903,7.5542;1.7949,-4.8904,6.4311;-4.2016,-1.7148,5.6292;-2.5993,-.5769,6.919;-1.796,.1658,6.9071;-6.7404,2.2318,8.8454;-7.6608,2.828,8.6986;-5.8874,2.9321,8.8821;-6.8178,1.7327,9.8303;-6.5473,1.2141,7.7246;-7.4391,.5584,7.6566;-6.4655,1.7462,6.7599;-5.3042,.3375,7.8832;-5.3136,-.4464,7.1007;-5.3209,-.1928,8.8546;-4.009,1.1444,7.7861;-3.9193,2.1496,7.0822;-3.3023,1.0023,8.638;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722008247061</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005042712962 0.000747599038 0.019956266869 0.008510639026</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013925275 -0.001104137 0.000031174 0.000204843 0.000384803 0.000820438 0.000993056 0.001130640 0.001849206 0.002107872 0.002711401 0.003733591 0.004073239 0.004834425 0.005430689 0.006315395 0.007053548 0.007571752 0.008048482 0.008987089 0.010979695 0.012582079 0.014666121 0.017578598 0.019485584 0.020470887 0.024678289 0.026341975 0.031552365 0.033083204 0.033761156 0.034515499 0.037693198 0.040249689 0.043088206 0.043608635 0.045758308 0.049199540 0.049740014 0.050116101 0.051502729 0.052407602 0.052863560 0.054250903 0.057646340 0.058335653 0.059722363 0.062161543 0.068767285 0.070942779 0.071607545 0.072735854 0.076157232 0.076876070 0.078054162 0.079144673 0.081752252 0.088581371 0.089449871 0.094437496 0.096767721 0.099334334 0.103119396 0.104521802 0.108612936 0.111440223 0.113676034 0.116612961 0.122127328 0.130806421 0.134833529 0.137793978 0.142278668 0.147188583 0.152637037 0.154343089 0.165062731 0.169052696 0.171406527 0.174474385 0.180295443 0.193324690 0.195449368 0.211211656 0.213244960 0.224635022 0.230728590 0.243177994 0.255273105 0.259594623 0.311851583 0.321792507 0.351085028 0.399747197 0.415140282 0.449490027 0.500394763 0.531734347 0.562789932 0.597141089 0.631558138 0.668545144 0.684763823 0.742871041 0.747909867 0.750624922 0.759110158 0.768778522 0.769824699 0.785652064 0.786426728 0.799147008 0.806002805 0.810943127 0.815603680 0.825799005 0.826462519 0.850070832 0.852975230 0.863697165 0.871380773 0.881934277 0.897636019 0.898686560 0.904663412 0.910871777 0.923152746 0.928418627 0.953476532 0.988007097 1.356466672 1.499585851</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="-0.87919764" y3="2.20992548" z3="5.04838717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.16996515" y3="2.91992074" z3="4.25145993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.06523011" y3="2.57297815" z3="5.49327132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.66254293" y3="2.25241325" z3="5.82567131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.71430151" y3="0.79872892" z3="4.48441313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.41896035" y3="0.11005215" z3="5.29454681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1183664" y3="0.79119616" z3="3.75340655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.96947793" y3="0.25551372" z3="3.79089458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.75836295" y3="-0.76769438" z3="3.42407009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15093547" y3="0.87337262" z3="2.88741786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26697224" y3="0.2306798" z3="4.61419504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.09862288" y3="-0.01613952" z3="3.93254801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47457548" y3="1.2321159" z3="5.03740089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.3586881" y3="-0.80239687" z3="5.74461941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56718505" y3="-1.62637682" z3="7.99481934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.52317979" y3="-2.18228164" z3="7.95865904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50725195" y3="-1.14706284" z3="8.99734176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.40926702" y3="-2.63744936" z3="7.8942278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.46108245" y3="-3.34896561" z3="8.74580542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45218334" y3="-2.09084482" z3="8.00418655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40498943" y3="-3.42483974" z3="6.58473828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.25309408" y3="-2.71690195" z3="5.74987775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41206646" y3="-3.84605979" z3="6.4209661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35928678" y3="-4.54123284" z3="6.50909719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49607523" y3="-5.09462412" z3="5.5609412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.54096242" y3="-5.27494355" z3="7.31974995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08786077" y3="-4.0538865" z3="6.58994105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28870098" y3="-3.2931005" z3="5.81295048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30468641" y3="-3.59039079" z3="7.56728245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.80408894" y3="-4.88290291" z3="6.44634871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.21230518" y3="-1.71619499" z3="5.62431555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59911456" y3="-0.58790525" z3="6.91033678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.79376624" y3="0.15202631" z3="6.89955267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.73130057" y3="2.24191011" z3="8.85521256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.65013845" y3="2.8405975" z3="8.71393233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.8769911" y3="2.94066521" z3="8.8868695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.79999587" y3="1.74190063" z3="9.84029912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54524856" y3="1.22030513" z3="7.7296199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.44035654" y3="0.57706104" z3="7.66515085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46401589" y3="1.75629433" z3="6.77033028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30294287" y3="0.33830239" z3="7.88405325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31425224" y3="-0.44274135" z3="7.09780337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31898272" y3="-0.19524601" z3="8.85333093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00768522" y3="1.14471535" z3="7.78291427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92210031" y3="2.14973432" z3="7.0756254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29447948" y3="1.00022914" z3="8.62930629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8792,2.2099,5.0484;-1.17,2.9199,4.2515;.0652,2.573,5.4933;-1.6625,2.2524,5.8257;-.7143,.7987,4.4844;-.419,.1101,5.2945;.1184,.7912,3.7534;-1.9695,.2555,3.7909;-1.7584,-.7677,3.4241;-2.1509,.8734,2.8874;-3.267,.2307,4.6142;-4.0986,-.0161,3.9325;-3.4746,1.2321,5.0374;-3.3587,-.8024,5.7446;-2.5672,-1.6264,7.9948;-3.5232,-2.1823,7.9587;-2.5073,-1.1471,8.9973;-1.4093,-2.6374,7.8942;-1.4611,-3.349,8.7458;-.4522,-2.0908,8.0042;-1.405,-3.4248,6.5847;-1.2531,-2.7169,5.7499;-2.4121,-3.8461,6.421;-.3593,-4.5412,6.5091;-.4961,-5.0946,5.5609;-.541,-5.2749,7.3197;1.0879,-4.0539,6.5899;1.2887,-3.2931,5.813;1.3047,-3.5904,7.5673;1.8041,-4.8829,6.4463;-4.2123,-1.7162,5.6243;-2.5991,-.5879,6.9103;-1.7938,.152,6.8996;-6.7313,2.2419,8.8552;-7.6501,2.8406,8.7139;-5.877,2.9407,8.8869;-6.8,1.7419,9.8403;-6.5452,1.2203,7.7296;-7.4404,.5771,7.6652;-6.464,1.7563,6.7703;-5.3029,.3383,7.8841;-5.3143,-.4427,7.0978;-5.319,-.1952,8.8533;-4.0077,1.1447,7.7829;-3.9221,2.1497,7.0756;-3.2945,1.0002,8.6293;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722002409922</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004917399010 0.000733874647 0.029110419064 0.008509045565</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013940298 -0.000952291 0.000024605 0.000211412 0.000385474 0.000826398 0.000999156 0.001129588 0.001912062 0.002196258 0.002719949 0.003780532 0.004113656 0.004850416 0.005431684 0.006339550 0.007053317 0.007570831 0.008103535 0.008985334 0.011023781 0.012594243 0.014668664 0.017577575 0.019515218 0.020479423 0.024680976 0.026371942 0.031749995 0.033147669 0.033761242 0.034515986 0.037695983 0.040279580 0.043106957 0.043624175 0.045782234 0.049203489 0.049740486 0.050122129 0.051512330 0.052422251 0.052868684 0.054259785 0.057660910 0.058337937 0.059805156 0.062170033 0.068772237 0.071066677 0.071616016 0.072800967 0.076160863 0.076902377 0.078062415 0.079165515 0.081759884 0.088593552 0.089512308 0.094438463 0.096769802 0.099340088 0.103119836 0.104572016 0.108621751 0.111453917 0.113676914 0.116612830 0.122124465 0.130810253 0.134835092 0.137869481 0.142280979 0.147211896 0.152645087 0.154348249 0.165094841 0.169191334 0.171602740 0.174534950 0.180336641 0.193325480 0.195551373 0.211282842 0.213264058 0.224664156 0.230939205 0.243196188 0.255276305 0.259690339 0.311948051 0.321814762 0.351090169 0.399866104 0.415195530 0.449513367 0.500531605 0.532291698 0.562819424 0.597207968 0.631703131 0.668549959 0.684797713 0.742901552 0.747916558 0.750633399 0.759112140 0.768914083 0.769829519 0.785682651 0.786453902 0.799148444 0.806069266 0.812937169 0.815605375 0.825800836 0.826471165 0.850124271 0.852982070 0.863717095 0.871393474 0.882287039 0.897636211 0.898742060 0.904714879 0.910900356 0.923166245 0.928455366 0.953524965 0.988070835 1.357131279 1.499683562</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="-0.89352352" y3="2.21856096" z3="5.04415599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.19907557" y3="2.92416279" z3="4.24630596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.05106905" y3="2.59376412" z3="5.48178905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.6732261" y3="2.25339311" z3="5.82721433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.71652063" y3="0.8077876" z3="4.48286085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.41522841" y3="0.1228212" z3="5.29438712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11639239" y3="0.80598923" z3="3.75173242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.96715501" y3="0.25320178" z3="3.78940515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.7487631" y3="-0.77026808" z3="3.42794922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14999724" y3="0.86571201" z3="2.88238009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.2671918" y3="0.22455073" z3="4.60845074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.09554219" y3="-0.02636139" z3="3.92415358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47963186" y3="1.22624274" z3="5.02834387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36164546" y3="-0.80673476" z3="5.74089534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57231278" y3="-1.63484996" z3="7.98903443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.52597092" y3="-2.19057057" z3="7.94358985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.52190725" y3="-1.15735389" z3="8.99122968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.41455643" y3="-2.645996" z3="7.89552857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4734364" y3="-3.35914437" z3="8.74570075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45564769" y3="-2.10108233" z3="8.01166546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4027258" y3="-3.43123438" z3="6.5829228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.24633316" y3="-2.72162039" z3="5.74981453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4089376" y3="-3.85362283" z3="6.41283492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3539594" y3="-4.54449849" z3="6.51022775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.48176956" y3="-5.09297302" z3="5.55794729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.53945825" y3="-5.28319853" z3="7.31495445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09116965" y3="-4.05450082" z3="6.60566376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.29518325" y3="-3.28803015" z3="5.83577527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.30180091" y3="-3.59687684" z3="7.58816937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81036248" y3="-4.88208904" z3="6.46136251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.22270434" y3="-1.71421533" z3="5.62308458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59661825" y3="-0.59862376" z3="6.9026519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.78999536" y3="0.14012899" z3="6.89273946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72217273" y3="2.24138783" z3="8.86571745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.64002561" y3="2.84341949" z3="8.7322601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.86479514" y3="2.93476357" z3="8.90282632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.79476993" y3="1.73452419" z3="9.84666499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54294951" y3="1.2347727" z3="7.73430549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.43934132" y3="0.58743143" z3="7.66644746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.46329867" y3="1.77473296" z3="6.77362551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30174242" y3="0.34967037" z3="7.8785623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31475362" y3="-0.42822169" z3="7.08797119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31563524" y3="-0.18970179" z3="8.8450216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00584009" y3="1.15243979" z3="7.78133788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91180491" y3="2.15460895" z3="7.07593282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28898327" y3="0.99815807" z3="8.62229408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8935,2.2186,5.0442;-1.1991,2.9242,4.2463;.0511,2.5938,5.4818;-1.6732,2.2534,5.8272;-.7165,.8078,4.4829;-.4152,.1228,5.2944;.1164,.806,3.7517;-1.9672,.2532,3.7894;-1.7488,-.7703,3.4279;-2.15,.8657,2.8824;-3.2672,.2246,4.6085;-4.0955,-.0264,3.9242;-3.4796,1.2262,5.0283;-3.3616,-.8067,5.7409;-2.5723,-1.6348,7.989;-3.526,-2.1906,7.9436;-2.5219,-1.1574,8.9912;-1.4146,-2.646,7.8955;-1.4734,-3.3591,8.7457;-.4556,-2.1011,8.0117;-1.4027,-3.4312,6.5829;-1.2463,-2.7216,5.7498;-2.4089,-3.8536,6.4128;-.354,-4.5445,6.5102;-.4818,-5.093,5.5579;-.5395,-5.2832,7.315;1.0912,-4.0545,6.6057;1.2952,-3.288,5.8358;1.3018,-3.5969,7.5882;1.8104,-4.8821,6.4614;-4.2227,-1.7142,5.6231;-2.5966,-.5986,6.9027;-1.79,.1401,6.8927;-6.7222,2.2414,8.8657;-7.64,2.8434,8.7323;-5.8648,2.9348,8.9028;-6.7948,1.7345,9.8467;-6.5429,1.2348,7.7343;-7.4393,.5874,7.6664;-6.4633,1.7747,6.7736;-5.3017,.3497,7.8786;-5.3148,-.4282,7.088;-5.3156,-.1897,8.845;-4.0058,1.1524,7.7813;-3.9118,2.1546,7.0759;-3.289,.9982,8.6223;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721989307701</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004354429946 0.000712212114 0.028672101599 0.008524426833</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013946098 -0.001010227 0.000083892 0.000216079 0.000437385 0.000824835 0.001016127 0.001130609 0.001924845 0.002242404 0.002751646 0.003869494 0.004156662 0.004859794 0.005448652 0.006338137 0.007055285 0.007571039 0.008163765 0.008991259 0.011036600 0.012593409 0.014669661 0.017578100 0.019518064 0.020481463 0.024684077 0.026385462 0.032000614 0.033223257 0.033761474 0.034519968 0.037730913 0.040318280 0.043113830 0.043633449 0.045826751 0.049203709 0.049741390 0.050130498 0.051530413 0.052420304 0.052870364 0.054272155 0.057659036 0.058336974 0.059799844 0.062168912 0.068778143 0.071123271 0.071628822 0.072809820 0.076161094 0.076932987 0.078067230 0.079175258 0.081762386 0.088608529 0.089582792 0.094447580 0.096769670 0.099342377 0.103122545 0.104657303 0.108628072 0.111476718 0.113678568 0.116614275 0.122125865 0.130817250 0.134835558 0.137886284 0.142282800 0.147211570 0.152651271 0.154353377 0.165122572 0.169333086 0.171771100 0.174586050 0.180351688 0.193344179 0.195650711 0.211340862 0.213336645 0.224668487 0.231073384 0.243221192 0.255295428 0.259760845 0.311971687 0.321842002 0.351138625 0.400113400 0.415280548 0.449578135 0.500794162 0.533172775 0.562834867 0.597298797 0.631895450 0.668613426 0.684796576 0.742918331 0.747927807 0.750634622 0.759118004 0.769103904 0.769830285 0.785684600 0.786515783 0.799153470 0.806103056 0.814517618 0.815605866 0.825822887 0.826499439 0.850146353 0.852992915 0.863721712 0.871392635 0.882442168 0.897636306 0.898793281 0.904713939 0.910904060 0.923167318 0.928458613 0.953533700 0.988086916 1.357796959 1.499773256</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="-0.89822628" y3="2.22195065" z3="5.03800074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.1967017" y3="2.92609769" z3="4.24015954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.0411157" y3="2.59690605" z3="5.48177852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.68107827" y3="2.25754685" z3="5.81525934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.71693086" y3="0.81168734" z3="4.47739973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.41553979" y3="0.12830779" z3="5.28947152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.117083" y3="0.81157983" z3="3.74799984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.96434889" y3="0.25333185" z3="3.78230997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.7433277" y3="-0.77076483" z3="3.42440716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14539647" y3="0.86281873" z3="2.87316377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26656491" y3="0.22511149" z3="4.59778219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.09303415" y3="-0.02606491" z3="3.91154921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.48073773" y3="1.2273402" z3="5.01576008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36589715" y3="-0.80500269" z3="5.7307766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57978598" y3="-1.63915744" z3="7.97770765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.53494049" y3="-2.19381436" z3="7.92652941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53496503" y3="-1.16047045" z3="8.980943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.42195118" y3="-2.65086096" z3="7.89443002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.48992314" y3="-3.36591768" z3="8.74206777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46604826" y3="-2.10612119" z3="8.02309046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.397124" y3="-3.43189272" z3="6.58101757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.2343583" y3="-2.71924779" z3="5.75172338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40105503" y3="-3.85530743" z3="6.4010822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34827651" y3="-4.54628405" z3="6.5134842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.46853431" y3="-5.09018848" z3="5.55684056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.54330462" y3="-5.289235" z3="7.31253036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09745871" y3="-4.05823665" z3="6.62570111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30857686" y3="-3.28473765" z3="5.86444737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29954553" y3="-3.60919166" z3="7.61397412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.817944" y3="-4.88502541" z3="6.48046428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.23564859" y3="-1.70500256" z3="5.61498839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59595869" y3="-0.60418971" z3="6.88988076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.78753804" y3="0.13268157" z3="6.88142203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71789495" y3="2.24211832" z3="8.8840031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.63742959" y3="2.8432399" z3="8.75692934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.86244322" y3="2.93943984" z3="8.91857112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.78021378" y3="1.73177857" z3="9.86372061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54266325" y3="1.23358393" z3="7.74518981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.43868191" y3="0.58894859" z3="7.68045182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.47021977" y3="1.77939322" z3="6.79034099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30077945" y3="0.3501517" z3="7.87912182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31761345" y3="-0.42231644" z3="7.08469427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30806024" y3="-0.19433709" z3="8.84211845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00817966" y3="1.15781527" z3="7.77629083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92132386" y3="2.16039676" z3="7.06850597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28299342" y3="1.00159723" z3="8.60980727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8982,2.222,5.038;-1.1967,2.9261,4.2402;.0411,2.5969,5.4818;-1.6811,2.2575,5.8153;-.7169,.8117,4.4774;-.4155,.1283,5.2895;.1171,.8116,3.748;-1.9643,.2533,3.7823;-1.7433,-.7708,3.4244;-2.1454,.8628,2.8732;-3.2666,.2251,4.5978;-4.093,-.0261,3.9115;-3.4807,1.2273,5.0158;-3.3659,-.805,5.7308;-2.5798,-1.6392,7.9777;-3.5349,-2.1938,7.9265;-2.535,-1.1605,8.9809;-1.422,-2.6509,7.8944;-1.4899,-3.3659,8.7421;-.466,-2.1061,8.0231;-1.3971,-3.4319,6.581;-1.2344,-2.7192,5.7517;-2.4011,-3.8553,6.4011;-.3483,-4.5463,6.5135;-.4685,-5.0902,5.5568;-.5433,-5.2892,7.3125;1.0975,-4.0582,6.6257;1.3086,-3.2847,5.8644;1.2995,-3.6092,7.614;1.8179,-4.885,6.4805;-4.2356,-1.705,5.615;-2.596,-.6042,6.8899;-1.7875,.1327,6.8814;-6.7179,2.2421,8.884;-7.6374,2.8432,8.7569;-5.8624,2.9394,8.9186;-6.7802,1.7318,9.8637;-6.5427,1.2336,7.7452;-7.4387,.5889,7.6805;-6.4702,1.7794,6.7903;-5.3008,.3502,7.8791;-5.3176,-.4223,7.0847;-5.3081,-.1943,8.8421;-4.0082,1.1578,7.7763;-3.9213,2.1604,7.0685;-3.283,1.0016,8.6098;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721981490236</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002869522923 0.000604026183 0.029836976295 0.008519375875</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013951080 -0.000899048 0.000078371 0.000208993 0.000405117 0.000827356 0.001025900 0.001142449 0.001933744 0.002233509 0.002831155 0.003962142 0.004283220 0.004881804 0.005505640 0.006356193 0.007056700 0.007572216 0.008197659 0.009007687 0.011040325 0.012593331 0.014674544 0.017579806 0.019518922 0.020483658 0.024683052 0.026404593 0.032193391 0.033266538 0.033767088 0.034522358 0.037791893 0.040344926 0.043113378 0.043632692 0.045832418 0.049207985 0.049743144 0.050134296 0.051553301 0.052420235 0.052873705 0.054272475 0.057660535 0.058337038 0.059883217 0.062186854 0.068790221 0.071192825 0.071635549 0.072810708 0.076165418 0.076998940 0.078072367 0.079175165 0.081775195 0.088608699 0.089595021 0.094467788 0.096770625 0.099342766 0.103122407 0.104683892 0.108629642 0.111491800 0.113680896 0.116622290 0.122127768 0.130829165 0.134836290 0.137886392 0.142294266 0.147214058 0.152652187 0.154356442 0.165131132 0.169481945 0.171819353 0.174619130 0.180357650 0.193354548 0.195757905 0.211348627 0.213597718 0.224680175 0.231163966 0.243237161 0.255400772 0.259802254 0.311974203 0.321853547 0.351327273 0.400265756 0.415319442 0.449678951 0.501053491 0.533689023 0.562837673 0.597349920 0.632049037 0.668837287 0.684819943 0.742924144 0.747946794 0.750637250 0.759127415 0.769366393 0.769831929 0.785690312 0.786619426 0.799171841 0.806111877 0.815280315 0.815606300 0.825836840 0.826558562 0.850151064 0.853036264 0.863759822 0.871393325 0.882512228 0.897641825 0.898820631 0.904713785 0.910905251 0.923170349 0.928514208 0.953596083 0.988086728 1.358466262 1.499798867</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="-0.88728434" y3="2.21705686" z3="5.02959387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.19860207" y3="2.92213673" z3="4.23184667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.05971752" y3="2.59373382" z3="5.46233311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.66397902" y3="2.25106794" z3="5.81672204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.71218268" y3="0.80653985" z3="4.46860742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.41175734" y3="0.12148934" z3="5.28026208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12040686" y3="0.80357595" z3="3.73722739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.96332679" y3="0.25434354" z3="3.77511794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.74789848" y3="-0.77069728" z3="3.41743258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14159347" y3="0.86452439" z3="2.86578413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26523668" y3="0.23295528" z3="4.59090957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.09278963" y3="-0.01344541" z3="3.90463403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47419266" y3="1.23607378" z3="5.00872626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36994102" y3="-0.79740269" z3="5.72361906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58431644" y3="-1.63543265" z3="7.97018038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.53979599" y3="-2.18933191" z3="7.91692747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54190799" y3="-1.15583527" z3="8.97321401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.42644715" y3="-2.64800806" z3="7.890404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.49831579" y3="-3.36302457" z3="8.73771739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46920451" y3="-2.10414771" z3="8.02243644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.3951909" y3="-3.42927518" z3="6.57634674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22576556" y3="-2.71620986" z3="5.74881908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39840843" y3="-3.85185106" z3="6.38998863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34749681" y3="-4.54492976" z3="6.51654471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45683189" y3="-5.08593939" z3="5.55828118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.55212942" y3="-5.28916824" z3="7.31190658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09647074" y3="-4.05920816" z3="6.6456671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31951188" y3="-3.28627494" z3="5.88674884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28585534" y3="-3.61091238" z3="7.63540043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8167781" y3="-4.88657854" z3="6.51030126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.24476797" y3="-1.69238684" z3="5.60731961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59729877" y3="-0.60195663" z3="6.88148017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.78824518" y3="0.13423672" z3="6.87398811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.71813589" y3="2.22873121" z3="8.90054831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.63984574" y3="2.82785274" z3="8.78337816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.86440548" y3="2.92788457" z3="8.93354022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.77465955" y3="1.71207373" z3="9.87752474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54895001" y3="1.23194584" z3="7.75671908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.44271329" y3="0.58206359" z3="7.69336391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.48291399" y3="1.78193506" z3="6.80098435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30196002" y3="0.35204666" z3="7.87928274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31794067" y3="-0.4173719" z3="7.08076136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.30214905" y3="-0.19753106" z3="8.83976072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01293804" y3="1.16360447" z3="7.77446949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.92820795" y3="2.16517576" z3="7.06803723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28298257" y3="1.0063279" z3="8.60302967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8873,2.2171,5.0296;-1.1986,2.9221,4.2318;.0597,2.5937,5.4623;-1.664,2.2511,5.8167;-.7122,.8065,4.4686;-.4118,.1215,5.2803;.1204,.8036,3.7372;-1.9633,.2543,3.7751;-1.7479,-.7707,3.4174;-2.1416,.8645,2.8658;-3.2652,.233,4.5909;-4.0928,-.0134,3.9046;-3.4742,1.2361,5.0087;-3.3699,-.7974,5.7236;-2.5843,-1.6354,7.9702;-3.5398,-2.1893,7.9169;-2.5419,-1.1558,8.9732;-1.4264,-2.648,7.8904;-1.4983,-3.363,8.7377;-.4692,-2.1041,8.0224;-1.3952,-3.4293,6.5763;-1.2258,-2.7162,5.7488;-2.3984,-3.8519,6.39;-.3475,-4.5449,6.5165;-.4568,-5.0859,5.5583;-.5521,-5.2892,7.3119;1.0965,-4.0592,6.6457;1.3195,-3.2863,5.8867;1.2859,-3.6109,7.6354;1.8168,-4.8866,6.5103;-4.2448,-1.6924,5.6073;-2.5973,-.602,6.8815;-1.7882,.1342,6.874;-6.7181,2.2287,8.9005;-7.6398,2.8279,8.7834;-5.8644,2.9279,8.9335;-6.7747,1.7121,9.8775;-6.549,1.2319,7.7567;-7.4427,.5821,7.6934;-6.4829,1.7819,6.801;-5.302,.352,7.8793;-5.3179,-.4174,7.0808;-5.3021,-.1975,8.8398;-4.0129,1.1636,7.7745;-3.9282,2.1652,7.068;-3.283,1.0063,8.603;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721980375839</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002019251107 0.000604675130 0.043568163075 0.008509069569</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013945058 -0.001062220 0.000023537 0.000207062 0.000386903 0.000841372 0.001044977 0.001139319 0.001933847 0.002322879 0.003022322 0.003973988 0.004468872 0.004942728 0.005739512 0.006448949 0.007056910 0.007572923 0.008190782 0.009036763 0.011039524 0.012592235 0.014709636 0.017579571 0.019531774 0.020495582 0.024682627 0.026405084 0.032290923 0.033261775 0.033782359 0.034526101 0.037812272 0.040348527 0.043113224 0.043633212 0.045833086 0.049208269 0.049743399 0.050138354 0.051558458 0.052422922 0.052873076 0.054277498 0.057666395 0.058349778 0.059900106 0.062183682 0.068796479 0.071216666 0.071638088 0.072827670 0.076170146 0.076990051 0.078079357 0.079174546 0.081772412 0.088609113 0.089594524 0.094464216 0.096770074 0.099351475 0.103124015 0.104695837 0.108630370 0.111514232 0.113680268 0.116635293 0.122144343 0.130842641 0.134839453 0.137913529 0.142300527 0.147256982 0.152672158 0.154357881 0.165132403 0.169708762 0.171848800 0.174668686 0.180360966 0.193366875 0.195869165 0.211379168 0.213793825 0.224689150 0.231255757 0.243249054 0.255493281 0.259801331 0.311973441 0.321861347 0.351671667 0.400427282 0.415318172 0.449906309 0.501285064 0.533957177 0.562940635 0.597429140 0.632180371 0.668896190 0.684928874 0.742943150 0.747964267 0.750637637 0.759181898 0.769398554 0.769859691 0.785700546 0.786841604 0.799289576 0.806112129 0.815605866 0.815659692 0.825879266 0.826701774 0.850167374 0.853069886 0.863760952 0.871501353 0.882530490 0.897650052 0.898880693 0.904864217 0.910940219 0.923193982 0.928539110 0.953603524 0.988092622 1.358626807 1.499913539</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="-0.87100527" y3="2.20963613" z3="5.02218868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.1550339" y3="2.91975297" z3="4.2265842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.07171864" y3="2.56813131" z3="5.46923829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.65372773" y3="2.25606595" z3="5.79719111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.71087434" y3="0.79805412" z3="4.45870114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.416854" y3="0.10920209" z3="5.26890369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12109822" y3="0.78815619" z3="3.72711639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.96779441" y3="0.25782543" z3="3.76638683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.76038292" y3="-0.76762068" z3="3.40443573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14523604" y3="0.8728038" z3="2.85990781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26685881" y3="0.24136462" z3="4.58759453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.09888606" y3="-0.0005796" z3="3.90455168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47002334" y3="1.24495465" z3="5.00743734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37043858" y3="-0.79075657" z3="5.71928643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58547648" y3="-1.63024416" z3="7.96520882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.53718386" y3="-2.18724858" z3="7.90728546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.54964234" y3="-1.1525319" z3="8.96785035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.42532402" y3="-2.63891802" z3="7.88952314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.49559655" y3="-3.35248965" z3="8.73827741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.47045179" y3="-2.0923214" z3="8.02069184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39336048" y3="-3.42254497" z3="6.57711239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22085422" y3="-2.71226389" z3="5.74774752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39784107" y3="-3.84262962" z3="6.3899217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34905303" y3="-4.54159334" z3="6.52104006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45750662" y3="-5.08204109" z3="5.56113139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.55956675" y3="-5.28567084" z3="7.3147799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09716836" y3="-4.06206582" z3="6.65684442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.3249549" y3="-3.28876532" z3="5.90058075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28691309" y3="-3.61610854" z3="7.64946847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81445069" y3="-4.89357455" z3="6.52112381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.24506241" y3="-1.68596766" z3="5.60216772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.5975953" y3="-0.59620011" z3="6.87685945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.78895086" y3="0.14045932" z3="6.8703181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.72728787" y3="2.21675224" z3="8.91367912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.65143289" y3="2.81332399" z3="8.80065676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.87524637" y3="2.91679875" z3="8.95218215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.78189882" y3="1.69470862" z3="9.88746185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55182686" y3="1.22535969" z3="7.76319242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.44356934" y3="0.57479247" z3="7.69699527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.4885487" y3="1.78068472" z3="6.81232447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30122166" y3="0.35077908" z3="7.87918425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31630418" y3="-0.41598838" z3="7.07808684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29629294" y3="-0.20162239" z3="8.83835102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01597279" y3="1.16799015" z3="7.77287185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9366521" y3="2.17005754" z3="7.06569564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28343702" y3="1.01254946" z3="8.59975002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.871,2.2096,5.0222;-1.155,2.9198,4.2266;.0717,2.5681,5.4692;-1.6537,2.2561,5.7972;-.7109,.7981,4.4587;-.4169,.1092,5.2689;.1211,.7882,3.7271;-1.9678,.2578,3.7664;-1.7604,-.7676,3.4044;-2.1452,.8728,2.8599;-3.2669,.2414,4.5876;-4.0989,-.0006,3.9046;-3.47,1.245,5.0074;-3.3704,-.7908,5.7193;-2.5855,-1.6302,7.9652;-3.5372,-2.1872,7.9073;-2.5496,-1.1525,8.9679;-1.4253,-2.6389,7.8895;-1.4956,-3.3525,8.7383;-.4705,-2.0923,8.0207;-1.3934,-3.4225,6.5771;-1.2209,-2.7123,5.7477;-2.3978,-3.8426,6.3899;-.3491,-4.5416,6.521;-.4575,-5.082,5.5611;-.5596,-5.2857,7.3148;1.0972,-4.0621,6.6568;1.325,-3.2888,5.9006;1.2869,-3.6161,7.6495;1.8145,-4.8936,6.5211;-4.2451,-1.686,5.6022;-2.5976,-.5962,6.8769;-1.789,.1405,6.8703;-6.7273,2.2168,8.9137;-7.6514,2.8133,8.8007;-5.8752,2.9168,8.9522;-6.7819,1.6947,9.8875;-6.5518,1.2254,7.7632;-7.4436,.5748,7.697;-6.4885,1.7807,6.8123;-5.3012,.3508,7.8792;-5.3163,-.416,7.0781;-5.2963,-.2016,8.8384;-4.016,1.168,7.7729;-3.9367,2.1701,7.0657;-3.2834,1.0125,8.5998;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721981526202</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002709269723 0.000634248323 0.033378115184 0.008512386030</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013944300 -0.001179688 0.000062227 0.000201023 0.000383845 0.000852407 0.001043712 0.001154789 0.001981040 0.002372630 0.003147888 0.003973861 0.004559648 0.004989386 0.006027371 0.006978769 0.007059676 0.007573311 0.008188248 0.009059630 0.011052114 0.012592935 0.014693462 0.017581168 0.019534220 0.020531161 0.024688999 0.026405357 0.032316231 0.033269340 0.033804778 0.034533415 0.037812487 0.040348489 0.043113546 0.043632788 0.045844004 0.049209912 0.049744098 0.050137490 0.051560733 0.052421796 0.052873346 0.054276890 0.057687857 0.058351852 0.059904191 0.062184629 0.068798766 0.071233594 0.071638285 0.072851681 0.076178387 0.077000375 0.078080686 0.079177865 0.081772776 0.088615186 0.089601875 0.094481087 0.096771667 0.099362272 0.103144102 0.104694747 0.108636899 0.111517792 0.113687659 0.116659009 0.122168407 0.130861361 0.134838780 0.137943326 0.142325840 0.147261336 0.152697031 0.154368151 0.165147174 0.170022796 0.171852500 0.174673910 0.180407637 0.193370558 0.195922737 0.211386463 0.214471024 0.224734960 0.231302100 0.243293862 0.255645031 0.259827718 0.312010013 0.321875383 0.352530557 0.400465416 0.415501964 0.450185330 0.501508732 0.533951028 0.563508276 0.597448647 0.632228462 0.668900675 0.685256998 0.743026873 0.748027094 0.750643439 0.759268028 0.769414059 0.769941401 0.785706679 0.787282248 0.799446578 0.806112441 0.815606719 0.815761260 0.825881547 0.826800283 0.850212432 0.853084379 0.863772420 0.871544703 0.882543884 0.897713563 0.898886584 0.904880567 0.910971142 0.923193630 0.928541614 0.953603998 0.988092017 1.358729348 1.499945877</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="-0.84910884" y3="2.19526081" z3="5.02098552">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-1.13952029" y3="2.91241941" z3="4.22603849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.10509675" y3="2.54619069" z3="5.4602425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.62819335" y3="2.24422611" z3="5.80517447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.70594074" y3="0.78326254" z3="4.45310071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.41883729" y3="0.08831569" z3="5.26095737">
                           <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="a8" x3="-1.97079165" y3="0.26015552" z3="3.76178739">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-1.77493613" y3="-0.76479609" z3="3.39156204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14606384" y3="0.88317916" z3="2.86055044">
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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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59823239" y3="-0.58691847" z3="6.87757986">
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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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                        </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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 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 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8491,2.1953,5.021;-1.1395,2.9124,4.226;.1051,2.5462,5.4602;-1.6282,2.2442,5.8052;-.7059,.7833,4.4531;-.4188,.0883,5.261;.1246,.7659,3.7197;-1.9708,.2602,3.7618;-1.7749,-.7648,3.3916;-2.1461,.8832,2.8606;-3.2658,.2502,4.5891;-4.1023,.0144,3.9095;-3.4613,1.2541,5.0123;-3.3675,-.7844,5.7184;-2.5831,-1.62,7.9667;-3.5392,-2.1754,7.9164;-2.5393,-1.1384,8.9697;-1.4236,-2.6308,7.887;-1.492,-3.3441,8.7359;-.4681,-2.0845,8.0161;-1.3939,-3.4143,6.5752;-1.2186,-2.7043,5.7464;-2.399,-3.8303,6.3869;-.3531,-4.5364,6.5212;-.4617,-5.0769,5.562;-.5669,-5.279,7.3155;1.0933,-4.0609,6.6586;1.324,-3.2882,5.9025;1.2814,-3.616,7.6507;1.809,-4.8925,6.5247;-4.2365,-1.6844,5.5982;-2.5982,-.5869,6.8776;-1.7928,.1537,6.8727;-6.7351,2.206,8.9181;-7.6629,2.7976,8.8069;-5.8878,2.9138,8.9539;-6.7834,1.6825,9.8918;-6.559,1.2154,7.767;-7.4465,.5567,7.7034;-6.5026,1.772,6.8158;-5.304,.3471,7.8794;-5.3188,-.4179,7.0777;-5.294,-.2069,8.8367;-4.0228,1.1713,7.7711;-3.9479,2.173,7.0631;-3.2904,1.021,8.5994;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721995027381</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002682331711 0.000569831895 0.039060309177 0.008515490805</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013935039 -0.000773281 0.000064337 0.000203519 0.000409985 0.000851933 0.001044714 0.001198865 0.001985164 0.002390018 0.003220843 0.003980377 0.004566066 0.004988145 0.006085506 0.007051816 0.007446928 0.007605212 0.008219445 0.009091120 0.011091897 0.012616471 0.014702798 0.017592394 0.019573065 0.020581692 0.024696578 0.026414625 0.032314360 0.033283030 0.033815046 0.034542706 0.037826684 0.040355462 0.043120758 0.043637547 0.045861330 0.049213334 0.049746338 0.050144142 0.051559771 0.052421593 0.052873541 0.054278986 0.057716346 0.058358195 0.060014837 0.062191861 0.068807446 0.071230656 0.071647144 0.072853181 0.076177877 0.076997925 0.078084378 0.079183519 0.081772752 0.088612680 0.089603360 0.094524039 0.096771140 0.099363340 0.103149814 0.104698922 0.108659405 0.111517824 0.113691811 0.116670400 0.122191364 0.130861645 0.134838567 0.137952207 0.142405690 0.147262229 0.152742436 0.154366997 0.165166019 0.170210057 0.171856255 0.174673846 0.180510330 0.193370877 0.195937709 0.211397088 0.215000492 0.224827887 0.231324372 0.243301911 0.255742904 0.259964281 0.312036783 0.321902192 0.353156607 0.400468493 0.415772960 0.450381543 0.501659598 0.533980612 0.564402294 0.597466900 0.632227339 0.668967316 0.685617532 0.743184201 0.748077578 0.750643203 0.759345358 0.769432010 0.769973182 0.785707608 0.787632436 0.799539527 0.806122808 0.815612096 0.815841007 0.825890377 0.826903764 0.850215487 0.853085006 0.863795244 0.871640244 0.882556061 0.897793271 0.898897726 0.904903206 0.911014234 0.923205406 0.928656773 0.953640361 0.988213109 1.358739877 1.499977703</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="-0.83050845" y3="2.18234643" z3="5.01765779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.10045998" y3="2.90241093" z3="4.22310263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.12211441" y3="2.51826227" z3="5.46542073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.61261743" y3="2.24314347" z3="5.79382314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.70386167" y3="0.76873523" z3="4.45021114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.42322853" y3="0.07058298" z3="5.25781484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12547971" y3="0.74278633" z3="3.71577457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.97568267" y3="0.25928647" z3="3.76140709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.79073076" y3="-0.76602289" z3="3.38684496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14973431" y3="0.88722893" z3="2.86317375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26624996" y3="0.25670089" z3="4.59540126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.10740023" y3="0.02565387" z3="3.92004869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45346294" y3="1.26091907" z3="5.02063849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.36433453" y3="-0.77934565" z3="5.7233895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57834378" y3="-1.61173705" z3="7.97222525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.52887839" y3="-2.17079522" z3="7.91916946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.53792987" y3="-1.1343214" z3="8.97442124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.41767096" y3="-2.61957338" z3="7.88874685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.48204198" y3="-3.33305934" z3="8.73805952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46139543" y3="-2.07310493" z3="8.01306431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39455793" y3="-3.404496" z3="6.57661298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.21951507" y3="-2.69642854" z3="5.7460437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40221582" y3="-3.81717081" z3="6.39218327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35753518" y3="-4.52997146" z3="6.52007011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47183323" y3="-5.07346965" z3="5.56293843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.56994052" y3="-5.26929209" z3="7.31767857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09130921" y3="-4.05791956" z3="6.64916023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.32359942" y3="-3.29135973" z3="5.8868105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.2834302" y3="-3.60603234" z3="7.63748812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8033107" y3="-4.89385137" z3="6.5187061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.22450358" y3="-1.6871487" z3="5.59952768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59926967" y3="-0.57602015" z3="6.88560316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.79708161" y3="0.16758241" z3="6.88100777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.74555792" y3="2.19627139" z3="8.91782907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.67352438" y3="2.78695131" z3="8.80778192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89859367" y3="2.90237683" z3="8.95627461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.79541528" y3="1.66958779" z3="9.88937121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.56520176" y3="1.21116941" z3="7.76472052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.45179146" y3="0.55459813" z3="7.69773208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5060949" y3="1.76996557" z3="6.81488619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30794082" y3="0.34496828" z3="7.87722909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3176849" y3="-0.41914127" z3="7.07372663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.29948392" y3="-0.21017915" z3="8.83471805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02754697" y3="1.17088603" z3="7.77424247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95318489" y3="2.17373533" z3="7.06762154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30020712" y3="1.02474755" z3="8.60752903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8305,2.1823,5.0177;-1.1005,2.9024,4.2231;.1221,2.5183,5.4654;-1.6126,2.2431,5.7938;-.7039,.7687,4.4502;-.4232,.0706,5.2578;.1255,.7428,3.7158;-1.9757,.2593,3.7614;-1.7907,-.766,3.3868;-2.1497,.8872,2.8632;-3.2662,.2567,4.5954;-4.1074,.0257,3.92;-3.4535,1.2609,5.0206;-3.3643,-.7793,5.7234;-2.5783,-1.6117,7.9722;-3.5289,-2.1708,7.9192;-2.5379,-1.1343,8.9744;-1.4177,-2.6196,7.8887;-1.482,-3.3331,8.7381;-.4614,-2.0731,8.0131;-1.3946,-3.4045,6.5766;-1.2195,-2.6964,5.746;-2.4022,-3.8172,6.3922;-.3575,-4.53,6.5201;-.4718,-5.0735,5.5629;-.5699,-5.2693,7.3177;1.0913,-4.0579,6.6492;1.3236,-3.2914,5.8868;1.2834,-3.606,7.6375;1.8033,-4.8939,6.5187;-4.2245,-1.6871,5.5995;-2.5993,-.576,6.8856;-1.7971,.1676,6.881;-6.7456,2.1963,8.9178;-7.6735,2.787,8.8078;-5.8986,2.9024,8.9563;-6.7954,1.6696,9.8894;-6.5652,1.2112,7.7647;-7.4518,.5546,7.6977;-6.5061,1.77,6.8149;-5.3079,.345,7.8772;-5.3177,-.4191,7.0737;-5.2995,-.2102,8.8347;-4.0275,1.1709,7.7742;-3.9532,2.1737,7.0676;-3.3002,1.0247,8.6075;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722011873552</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001842456462 0.000408021437 0.022889110219 0.008507913107</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013923792 -0.000502595 0.000062988 0.000204326 0.000408015 0.000868391 0.001053019 0.001244218 0.002007186 0.002397662 0.003218916 0.003986489 0.004566831 0.004989164 0.006080412 0.007052063 0.007532263 0.007670850 0.008271913 0.009101577 0.011124911 0.012655249 0.014764175 0.017604721 0.019604528 0.020645254 0.024700591 0.026446807 0.032331160 0.033283063 0.033814519 0.034548723 0.037867400 0.040372007 0.043123260 0.043638541 0.045865706 0.049215494 0.049746626 0.050150535 0.051570910 0.052421169 0.052873783 0.054276666 0.057725718 0.058364466 0.060199281 0.062210688 0.068804307 0.071241968 0.071657843 0.072853575 0.076181938 0.077001357 0.078092801 0.079214167 0.081771753 0.088612935 0.089602677 0.094586196 0.096773879 0.099365322 0.103155116 0.104700626 0.108678835 0.111519925 0.113705289 0.116670098 0.122189952 0.130867100 0.134838261 0.137953161 0.142455495 0.147269694 0.152756170 0.154367075 0.165164794 0.170309372 0.171861220 0.174674292 0.180622548 0.193371605 0.195944879 0.211395843 0.215122029 0.224864344 0.231330646 0.243313026 0.255741994 0.260087684 0.312119037 0.321905191 0.353367480 0.400498112 0.416050850 0.450387439 0.501709303 0.534088932 0.564930018 0.597467908 0.632301261 0.669055761 0.685770863 0.743392502 0.748080815 0.750663257 0.759369167 0.769435227 0.769983949 0.785707727 0.787708985 0.799539141 0.806178152 0.815623182 0.815899908 0.825901552 0.826909728 0.850215846 0.853094533 0.863800589 0.871645699 0.882584113 0.897837302 0.898899999 0.904926589 0.911022065 0.923207662 0.928807583 0.953673934 0.988253965 1.358742438 1.500109475</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">78</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.81325891" y3="2.17189211" z3="5.01622412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.07757087" y3="2.89420351" z3="4.21997744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.14382242" y3="2.49923648" z3="5.46353174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.59542682" y3="2.24084426" z3="5.7935167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.69986873" y3="0.75621575" z3="4.45075168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.42612267" y3="0.05729123" z3="5.25972992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.12895817" y3="0.72119278" z3="3.71629973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.97658157" y3="0.25659902" z3="3.76404726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.79903638" y3="-0.76915465" z3="3.38692263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15011763" y3="0.887511" z3="2.86783972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26335982" y3="0.25907268" z3="4.6040571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.10920256" y3="0.03096874" z3="3.93304827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44517293" y3="1.2635354" z3="5.03120741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35654642" y3="-0.77835317" z3="5.73090924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57314983" y3="-1.60339909" z3="7.98250417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.52910864" y3="-2.16006433" z3="7.94072891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.52018177" y3="-1.1228883" z3="8.98546438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.41441089" y3="-2.61391541" z3="7.88973553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.47483142" y3="-3.3280428" z3="8.73872991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4576201" y3="-2.06810976" z3="8.01014668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39822219" y3="-3.39681233" z3="6.57705888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.22537971" y3="-2.68832771" z3="5.74645515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40714916" y3="-3.80634676" z3="6.39555456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36307768" y3="-4.52303414" z3="6.51511954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.48505409" y3="-5.06647699" z3="5.5589966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.5700461" y3="-5.2617625" z3="7.31463768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08692109" y3="-4.05276284" z3="6.63350738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.31121794" y3="-3.28611651" z3="5.86992175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.28979962" y3="-3.60209089" z3="7.62138053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7974407" y3="-4.88869139" z3="6.49587199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.20711684" y3="-1.69477035" z3="5.6032323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.59940171" y3="-0.56742062" z3="6.89616312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80125549" y3="0.18105495" z3="6.89336734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75546206" y3="2.1929211" z3="8.91189601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.68622674" y3="2.77940637" z3="8.79866298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91174915" y3="2.9042111" z3="8.95202914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.80412287" y3="1.66787068" z3="9.88511446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.56974159" y3="1.20485606" z3="7.75996878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.45438255" y3="0.5425149" z3="7.69198897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.5118768" y3="1.76310203" z3="6.80993667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31206919" y3="0.34090683" z3="7.87580067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32176241" y3="-0.42314562" z3="7.07349561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3050471" y3="-0.21409268" z3="8.83274222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0326523" y3="1.16990538" z3="7.77576144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95791926" y3="2.17257261" z3="7.06846616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3108458" y3="1.02835013" z3="8.61538578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8133,2.1719,5.0162;-1.0776,2.8942,4.22;.1438,2.4992,5.4635;-1.5954,2.2408,5.7935;-.6999,.7562,4.4508;-.4261,.0573,5.2597;.129,.7212,3.7163;-1.9766,.2566,3.764;-1.799,-.7692,3.3869;-2.1501,.8875,2.8678;-3.2634,.2591,4.6041;-4.1092,.031,3.933;-3.4452,1.2635,5.0312;-3.3565,-.7784,5.7309;-2.5731,-1.6034,7.9825;-3.5291,-2.1601,7.9407;-2.5202,-1.1229,8.9855;-1.4144,-2.6139,7.8897;-1.4748,-3.328,8.7387;-.4576,-2.0681,8.0101;-1.3982,-3.3968,6.5771;-1.2254,-2.6883,5.7465;-2.4071,-3.8063,6.3956;-.3631,-4.523,6.5151;-.4851,-5.0665,5.559;-.57,-5.2618,7.3146;1.0869,-4.0528,6.6335;1.3112,-3.2861,5.8699;1.2898,-3.6021,7.6214;1.7974,-4.8887,6.4959;-4.2071,-1.6948,5.6032;-2.5994,-.5674,6.8962;-1.8013,.1811,6.8934;-6.7555,2.1929,8.9119;-7.6862,2.7794,8.7987;-5.9117,2.9042,8.952;-6.8041,1.6679,9.8851;-6.5697,1.2049,7.76;-7.4544,.5425,7.692;-6.5119,1.7631,6.8099;-5.3121,.3409,7.8758;-5.3218,-.4231,7.0735;-5.305,-.2141,8.8327;-4.0327,1.1699,7.7758;-3.9579,2.1726,7.0685;-3.3108,1.0284,8.6154;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722020292525</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001367083268 0.000385787606 0.030666196728 0.008513804223</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013919713 -0.000403014 0.000082534 0.000205229 0.000406835 0.000863313 0.001052861 0.001295419 0.002034565 0.002425818 0.003237638 0.003986100 0.004569921 0.004990939 0.006122455 0.007054429 0.007528679 0.007690857 0.008297972 0.009101588 0.011149986 0.012732260 0.014867315 0.017621531 0.019640387 0.020715574 0.024704084 0.026479823 0.032350419 0.033286125 0.033816806 0.034552893 0.037912501 0.040383808 0.043132427 0.043648195 0.045865395 0.049220496 0.049747850 0.050153694 0.051573100 0.052421142 0.052875439 0.054273666 0.057730413 0.058364400 0.060446166 0.062228355 0.068802010 0.071252996 0.071668022 0.072853211 0.076190597 0.077006386 0.078095174 0.079226943 0.081778120 0.088616603 0.089608879 0.094618325 0.096785544 0.099372420 0.103154714 0.104700910 0.108700640 0.111521226 0.113713209 0.116672488 0.122189688 0.130878038 0.134838227 0.137967449 0.142473081 0.147276462 0.152787062 0.154367213 0.165171199 0.170339241 0.171871133 0.174678500 0.180730686 0.193377696 0.195947473 0.211393402 0.215141809 0.224877350 0.231339527 0.243312097 0.255743262 0.260153704 0.312207928 0.321905668 0.353419367 0.400526554 0.416221217 0.450431849 0.501730925 0.534102485 0.565199357 0.597471850 0.632490428 0.669156487 0.685879374 0.743563507 0.748082365 0.750673187 0.759371170 0.769435365 0.769984235 0.785708021 0.787719856 0.799558963 0.806269116 0.815630535 0.815976170 0.825904729 0.826917179 0.850228549 0.853136047 0.863810585 0.871647772 0.882606449 0.897901046 0.898899941 0.904955835 0.911021992 0.923212280 0.928948881 0.953681436 0.988401946 1.358796197 1.500141216</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">79</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.8037073" y3="2.16393812" z3="5.01642686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.07011712" y3="2.8838153" z3="4.21831211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.15600369" y3="2.49108788" z3="5.45837988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.58288464" y3="2.23716498" z3="5.79640462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.69604692" y3="0.74620945" z3="4.45541793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.42388823" y3="0.04836221" z3="5.26631516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.13186493" y3="0.70591766" z3="3.71983661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.97551416" y3="0.25064024" z3="3.77127196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.80329349" y3="-0.77646815" z3="3.39580595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14705093" y3="0.88042897" z3="2.87433838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26077881" y3="0.26053825" z3="4.61282154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1077259" y3="0.03448195" z3="3.94336331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.43749924" y3="1.26583597" z3="5.03989093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.3533204" y3="-0.77571043" z3="5.73958692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56723161" y3="-1.59652126" z3="7.99251207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51693257" y3="-2.1570196" z3="7.94884632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51701458" y3="-1.12080796" z3="8.99421391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.40766338" y3="-2.60383807" z3="7.8942903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.4623033" y3="-3.31821512" z3="8.74365303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45014341" y3="-2.0575875" z3="8.00802597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40158834" y3="-3.38736903" z3="6.58090932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.23332852" y3="-2.67945194" z3="5.74890234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41296632" y3="-3.7950235" z3="6.40707566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36962673" y3="-4.51704953" z3="6.50973884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.50369408" y3="-5.06323383" z3="5.55623077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.57061623" y3="-5.25304383" z3="7.31354242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08327663" y3="-4.04947519" z3="6.61093833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.30468653" y3="-3.28882583" z3="5.83925555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29277375" y3="-3.59139968" z3="7.59260852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79057023" y3="-4.88824094" z3="6.47418743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.19506794" y3="-1.69915391" z3="5.60902255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60086104" y3="-0.55734433" z3="6.90891572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80501853" y3="0.1930367" z3="6.90389277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76438752" y3="2.18986063" z3="8.90172736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.69317845" y3="2.77799406" z3="8.78290783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91967293" y3="2.89873506" z3="8.94340107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.81938852" y3="1.66588976" z3="9.87427979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57252611" y3="1.20131377" z3="7.75230628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.45843498" y3="0.54517517" z3="7.67874128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.50514037" y3="1.75856081" z3="6.80292355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31574455" y3="0.33569674" z3="7.87759325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.3207561" y3="-0.4308085" z3="7.07714879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.31503303" y3="-0.21656622" z3="8.83684291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03404019" y3="1.1634236" z3="7.78166865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.96002589" y3="2.16892356" z3="7.07566319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31893218" y3="1.02657973" z3="8.62775033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8037,2.1639,5.0164;-1.0701,2.8838,4.2183;.156,2.4911,5.4584;-1.5829,2.2372,5.7964;-.696,.7462,4.4554;-.4239,.0484,5.2663;.1319,.7059,3.7198;-1.9755,.2506,3.7713;-1.8033,-.7765,3.3958;-2.1471,.8804,2.8743;-3.2608,.2605,4.6128;-4.1077,.0345,3.9434;-3.4375,1.2658,5.0399;-3.3533,-.7757,5.7396;-2.5672,-1.5965,7.9925;-3.5169,-2.157,7.9488;-2.517,-1.1208,8.9942;-1.4077,-2.6038,7.8943;-1.4623,-3.3182,8.7437;-.4501,-2.0576,8.008;-1.4016,-3.3874,6.5809;-1.2333,-2.6795,5.7489;-2.413,-3.795,6.4071;-.3696,-4.517,6.5097;-.5037,-5.0632,5.5562;-.5706,-5.253,7.3135;1.0833,-4.0495,6.6109;1.3047,-3.2888,5.8393;1.2928,-3.5914,7.5926;1.7906,-4.8882,6.4742;-4.1951,-1.6992,5.609;-2.6009,-.5573,6.9089;-1.805,.193,6.9039;-6.7644,2.1899,8.9017;-7.6932,2.778,8.7829;-5.9197,2.8987,8.9434;-6.8194,1.6659,9.8743;-6.5725,1.2013,7.7523;-7.4584,.5452,7.6787;-6.5051,1.7586,6.8029;-5.3157,.3357,7.8776;-5.3208,-.4308,7.0771;-5.315,-.2166,8.8368;-4.034,1.1634,7.7817;-3.96,2.1689,7.0757;-3.3189,1.0266,8.6278;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722016383119</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001997390963 0.000517149989 0.029409558382 0.008509408951</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013898043 -0.000823574 0.000100308 0.000229721 0.000406329 0.000862634 0.001061416 0.001342999 0.002036526 0.002456510 0.003298463 0.004017163 0.004583134 0.005024557 0.006297751 0.007052222 0.007527456 0.007694266 0.008332248 0.009101259 0.011170447 0.012961063 0.014912572 0.017642964 0.019721023 0.020812830 0.024708693 0.026503946 0.032354818 0.033307250 0.033821657 0.034560912 0.037938041 0.040386102 0.043137079 0.043665300 0.045864807 0.049236155 0.049747629 0.050158167 0.051574131 0.052420938 0.052883327 0.054277348 0.057752362 0.058364308 0.060648109 0.062241094 0.068798043 0.071251773 0.071679061 0.072857365 0.076194501 0.077022353 0.078095414 0.079236756 0.081780077 0.088617715 0.089637443 0.094640121 0.096795561 0.099374634 0.103158351 0.104700943 0.108716772 0.111521385 0.113733298 0.116683406 0.122189805 0.130894249 0.134837447 0.137972181 0.142507684 0.147286877 0.152815568 0.154371319 0.165290857 0.170401639 0.171887419 0.174678103 0.180857233 0.193380235 0.195981302 0.211388056 0.215144159 0.224876135 0.231391755 0.243310589 0.255744811 0.260167851 0.312445973 0.321933493 0.353425898 0.400563453 0.416276067 0.450683456 0.501751965 0.534105391 0.565300162 0.597489141 0.632818844 0.669183737 0.685907642 0.743730560 0.748085235 0.750687602 0.759382629 0.769436088 0.769986106 0.785707782 0.787748141 0.799639354 0.806399692 0.815630238 0.816255932 0.825904942 0.826937261 0.850232476 0.853137088 0.863813641 0.871662591 0.882616907 0.897936382 0.898901325 0.904987193 0.911025224 0.923212751 0.928995454 0.953689274 0.988591970 1.359070472 1.500145081</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">80</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.79814183" y3="2.15991554" z3="5.01986629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05495325" y3="2.87834168" z3="4.21955804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.15836735" y3="2.48377676" z3="5.46737689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.58054584" y3="2.23871066" z3="5.7941502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.69339554" y3="0.74032612" z3="4.46312563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.42494029" y3="0.04452331" z3="5.27651591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.13548932" y3="0.69532553" z3="3.72955407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.97301166" y3="0.24606654" z3="3.778779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.80256689" y3="-0.78228991" z3="3.40586622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14339392" y3="0.87429811" z3="2.88029366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25819303" y3="0.25959058" z3="4.62098099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.10672443" y3="0.03410265" z3="3.95267951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.43299737" y3="1.26536083" z3="5.04740853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34928853" y3="-0.77594985" z3="5.74865151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56206274" y3="-1.59023906" z3="8.00370756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.52000985" y3="-2.14673556" z3="7.97643698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49309518" y3="-1.10970233" z3="9.00689417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.40470198" y3="-2.60179221" z3="7.89233944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.45236707" y3="-3.31396889" z3="8.74410613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44486233" y3="-2.05598223" z3="7.99661097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40841526" y3="-3.38841513" z3="6.58069305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.24892082" y3="-2.68266374" z3="5.74483813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41889016" y3="-3.80030171" z3="6.41638797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37382582" y3="-4.5132159" z3="6.50562382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51438748" y3="-5.06383895" z3="5.55667589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.56407321" y3="-5.24575053" z3="7.31527149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07772453" y3="-4.04110314" z3="6.58901803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.28866145" y3="-3.28564809" z3="5.80984599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.29908202" y3="-3.57639452" z3="7.56626728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.78510641" y3="-4.87898958" z3="6.44961467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.18479418" y3="-1.70440242" z3="5.61614513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60317396" y3="-0.55139567" z3="6.92010559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80897146" y3="0.20124556" z3="6.9145502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76730994" y3="2.19125455" z3="8.88969441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.69637167" y3="2.77814184" z3="8.7659436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92310218" y3="2.90126981" z3="8.9333149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.8260292" y3="1.67064021" z3="9.86489782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57365043" y3="1.19935976" z3="7.7444005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.45935258" y3="0.53781515" z3="7.67010735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.50472723" y3="1.75359921" z3="6.79137984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31944147" y3="0.33302815" z3="7.8749015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32510918" y3="-0.43479374" z3="7.07678452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.32283501" y3="-0.21769792" z3="8.83483325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.0356379" y3="1.15840328" z3="7.78389396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95476878" y3="2.16319434" z3="7.07962597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32936023" y3="1.02343714" z3="8.63817165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7981,2.1599,5.0199;-1.055,2.8783,4.2196;.1584,2.4838,5.4674;-1.5805,2.2387,5.7942;-.6934,.7403,4.4631;-.4249,.0445,5.2765;.1355,.6953,3.7296;-1.973,.2461,3.7788;-1.8026,-.7823,3.4059;-2.1434,.8743,2.8803;-3.2582,.2596,4.621;-4.1067,.0341,3.9527;-3.433,1.2654,5.0474;-3.3493,-.7759,5.7487;-2.5621,-1.5902,8.0037;-3.52,-2.1467,7.9764;-2.4931,-1.1097,9.0069;-1.4047,-2.6018,7.8923;-1.4524,-3.314,8.7441;-.4449,-2.056,7.9966;-1.4084,-3.3884,6.5807;-1.2489,-2.6827,5.7448;-2.4189,-3.8003,6.4164;-.3738,-4.5132,6.5056;-.5144,-5.0638,5.5567;-.5641,-5.2458,7.3153;1.0777,-4.0411,6.589;1.2887,-3.2856,5.8098;1.2991,-3.5764,7.5663;1.7851,-4.879,6.4496;-4.1848,-1.7044,5.6161;-2.6032,-.5514,6.9201;-1.809,.2012,6.9146;-6.7673,2.1913,8.8897;-7.6964,2.7781,8.7659;-5.9231,2.9013,8.9333;-6.826,1.6706,9.8649;-6.5737,1.1994,7.7444;-7.4594,.5378,7.6701;-6.5047,1.7536,6.7914;-5.3194,.333,7.8749;-5.3251,-.4348,7.0768;-5.3228,-.2177,8.8348;-4.0356,1.1584,7.7839;-3.9548,2.1632,7.0796;-3.3294,1.0234,8.6382;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722002839384</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003774049230 0.000728063891 0.034036202150 0.008512397197</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013885109 -0.001452237 0.000112959 0.000226478 0.000406909 0.000862976 0.001080503 0.001338347 0.002037333 0.002469928 0.003390385 0.004131321 0.004582931 0.005127100 0.006626577 0.007088779 0.007526413 0.007694866 0.008405037 0.009101025 0.011186409 0.013319050 0.014971200 0.017659484 0.019773935 0.021011574 0.024722820 0.026531415 0.032354112 0.033330476 0.033829946 0.034578646 0.037956839 0.040385779 0.043150285 0.043688383 0.045866089 0.049241395 0.049747617 0.050165674 0.051572855 0.052422860 0.052885452 0.054280394 0.057797123 0.058368272 0.060813456 0.062274103 0.068815561 0.071302185 0.071689754 0.072885699 0.076193935 0.077051660 0.078101298 0.079247845 0.081781271 0.088638504 0.089682160 0.094650010 0.096798845 0.099374519 0.103171829 0.104711258 0.108723852 0.111523915 0.113767743 0.116709968 0.122196046 0.130901966 0.134837502 0.137971056 0.142550073 0.147288510 0.152850204 0.154373891 0.165562634 0.170537564 0.171901643 0.174678907 0.181149553 0.193380101 0.196095780 0.211383375 0.215277562 0.224874193 0.231512893 0.243311416 0.255746832 0.260170882 0.312834927 0.322112874 0.353427269 0.400566601 0.416330144 0.451224789 0.501781626 0.534223333 0.565322157 0.597534139 0.633255389 0.669261243 0.685925246 0.744056440 0.748103579 0.750725891 0.759403809 0.769450140 0.770048440 0.785707986 0.787852606 0.799720821 0.806591329 0.815637114 0.816802642 0.825913969 0.826936869 0.850237881 0.853137767 0.863813045 0.871662698 0.882622685 0.898021220 0.898916844 0.904993540 0.911047749 0.923217317 0.929022307 0.953765007 0.988705971 1.359988449 1.500146449</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">81</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.79440791" y3="2.15586359" z3="5.0251641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05957955" y3="2.87248742" z3="4.22316593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.16688893" y3="2.48260296" z3="5.46511375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.5736378" y3="2.23489754" z3="5.80530025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.69032845" y3="0.73523701" z3="4.470784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.42245179" y3="0.04045567" z3="5.2856904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.13896185" y3="0.68819109" z3="3.73733357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9700411" y3="0.24121637" z3="3.78620544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.79973084" y3="-0.78736367" z3="3.4137258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.13963832" y3="0.86912131" z3="2.8873482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25565683" y3="0.25605266" z3="4.62766007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.10364485" y3="0.02938087" z3="3.95930571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.43074027" y3="1.26193961" z3="5.05406647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34590465" y3="-0.77775174" z3="5.75606961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55874006" y3="-1.58722565" z3="8.01283517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50812296" y3="-2.14808394" z3="7.98205926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49586546" y3="-1.11197748" z3="9.01290804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.4008746" y3="-2.59476601" z3="7.89844553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.44195902" y3="-3.30716219" z3="8.75017772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44256331" y3="-2.04768572" z3="7.99613605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4148647" y3="-3.38294297" z3="6.58778603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.26456307" y3="-2.67835153" z3="5.74953201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4280246" y3="-3.79501789" z3="6.43315892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37938038" y3="-4.50833547" z3="6.50151444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53370944" y3="-5.06184758" z3="5.55474279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.55752072" y3="-5.23947805" z3="7.3150336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0731051" y3="-4.03304721" z3="6.56493359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.2690074" y3="-3.27682315" z3="5.78320039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3058211" y3="-3.56764337" z3="7.539103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.78155992" y3="-4.86876437" z3="6.41557847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.17547174" y3="-1.7108418" z3="5.62316374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60531908" y3="-0.54530489" z3="6.9316925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81045689" y3="0.20584293" z3="6.9234558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77072505" y3="2.19474215" z3="8.87601026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.6969085" y3="2.78488697" z3="8.74437951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92404015" y3="2.90125495" z3="8.91902895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.83493156" y3="1.6781649" z3="9.85242263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.57200181" y3="1.19537675" z3="7.73492116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.45986565" y3="0.5418883" z3="7.65867445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.49482322" y3="1.74704318" z3="6.78365788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31956251" y3="0.32554178" z3="7.8780145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32284442" y3="-0.44651213" z3="7.08330033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33018366" y3="-0.22059663" z3="8.84080706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.03250925" y3="1.14836787" z3="7.78669421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.95605021" y3="2.15651443" z3="7.08069095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33166873" y3="1.02090937" z3="8.646896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7944,2.1559,5.0252;-1.0596,2.8725,4.2232;.1669,2.4826,5.4651;-1.5736,2.2349,5.8053;-.6903,.7352,4.4708;-.4225,.0405,5.2857;.139,.6882,3.7373;-1.97,.2412,3.7862;-1.7997,-.7874,3.4137;-2.1396,.8691,2.8873;-3.2557,.2561,4.6277;-4.1036,.0294,3.9593;-3.4307,1.2619,5.0541;-3.3459,-.7778,5.7561;-2.5587,-1.5872,8.0128;-3.5081,-2.1481,7.9821;-2.4959,-1.112,9.0129;-1.4009,-2.5948,7.8984;-1.442,-3.3072,8.7502;-.4426,-2.0477,7.9961;-1.4149,-3.3829,6.5878;-1.2646,-2.6784,5.7495;-2.428,-3.795,6.4332;-.3794,-4.5083,6.5015;-.5337,-5.0618,5.5547;-.5575,-5.2395,7.315;1.0731,-4.033,6.5649;1.269,-3.2768,5.7832;1.3058,-3.5676,7.5391;1.7816,-4.8688,6.4156;-4.1755,-1.7108,5.6232;-2.6053,-.5453,6.9317;-1.8105,.2058,6.9235;-6.7707,2.1947,8.876;-7.6969,2.7849,8.7444;-5.924,2.9013,8.919;-6.8349,1.6782,9.8524;-6.572,1.1954,7.7349;-7.4599,.5419,7.6587;-6.4948,1.747,6.7837;-5.3196,.3255,7.878;-5.3228,-.4465,7.0833;-5.3302,-.2206,8.8408;-4.0325,1.1484,7.7867;-3.9561,2.1565,7.0807;-3.3317,1.0209,8.6469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722000685497</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004230192101 0.000764713035 0.032000896875 0.008517772798</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013919288 -0.001288685 0.000127526 0.000226572 0.000407069 0.000873967 0.001090566 0.001358928 0.002037469 0.002470245 0.003403617 0.004188948 0.004582849 0.005162226 0.006800488 0.007107861 0.007536740 0.007698291 0.008463778 0.009100858 0.011207334 0.013671485 0.014984586 0.017673023 0.019824320 0.021250127 0.024750700 0.026557468 0.032374846 0.033332637 0.033835893 0.034605734 0.037959883 0.040409804 0.043161840 0.043713764 0.045871160 0.049250321 0.049747996 0.050177012 0.051573071 0.052422462 0.052886527 0.054291394 0.057840350 0.058366968 0.060904269 0.062300180 0.068815033 0.071453867 0.071697888 0.072933124 0.076205253 0.077073633 0.078115497 0.079247764 0.081781169 0.088653107 0.089726997 0.094653577 0.096801089 0.099378905 0.103192772 0.104719317 0.108751669 0.111523071 0.113787614 0.116731318 0.122220506 0.130904282 0.134840136 0.138010689 0.142621794 0.147288636 0.152863064 0.154376125 0.165829425 0.170685887 0.171906509 0.174678873 0.181484976 0.193380827 0.196191060 0.211378665 0.215376592 0.224889388 0.231676218 0.243306237 0.255762001 0.260214605 0.313254647 0.322352199 0.353431497 0.400577812 0.416357718 0.451845764 0.501790085 0.534444431 0.565337701 0.597607096 0.633698764 0.669264276 0.685930743 0.744419923 0.748112360 0.750730261 0.759421062 0.769455720 0.770197001 0.785719097 0.787974028 0.799779109 0.806657628 0.815644810 0.817555971 0.825932170 0.826959212 0.850253331 0.853190081 0.863884087 0.871683804 0.882650975 0.898082201 0.898970805 0.904993638 0.911149940 0.923226441 0.929059203 0.953888445 0.988892345 1.361340413 1.500312335</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">82</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.79585019" y3="2.15430633" z3="5.03254447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05803711" y3="2.87051951" z3="4.23135208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.1625219" y3="2.48092551" z3="5.47486415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.57577858" y3="2.2332235" z3="5.81000094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.69051326" y3="0.73387523" z3="4.47801022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.42062455" y3="0.03920036" z3="5.29242999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.13810456" y3="0.68804734" z3="3.74356112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.97045305" y3="0.23879024" z3="3.79432949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.79999548" y3="-0.78970849" z3="3.42175564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14063399" y3="0.86632987" z3="2.89542829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25607114" y3="0.25350051" z3="4.63605558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.10382384" y3="0.02675674" z3="3.96739486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.43096621" y3="1.25899444" z3="5.06328622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34575857" y3="-0.78010994" z3="5.76446245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55619929" y3="-1.58666472" z3="8.02259675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.5122832" y3="-2.14511928" z3="8.00453535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.47828014" y3="-1.10759159" z3="9.02480777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39857957" y3="-2.59569562" z3="7.89878803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43260453" y3="-3.30530333" z3="8.75338836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43898887" y3="-2.04770918" z3="7.98787483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41978021" y3="-3.38597643" z3="6.59036964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.27791541" y3="-2.68146268" z3="5.75073494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4310241" y3="-3.80192748" z3="6.44344412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.38083703" y3="-4.50669135" z3="6.4991399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.5420705" y3="-5.0660771" z3="5.55853513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.5467672" y3="-5.23389534" z3="7.31916044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07033213" y3="-4.02531356" z3="6.54179253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.25775665" y3="-3.27464327" z3="5.7511995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31162188" y3="-3.55089375" z3="7.50855576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.77919544" y3="-4.8603747" z3="6.39156563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.17085184" y3="-1.71596795" z3="5.63077442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.60910042" y3="-0.54406958" z3="6.94235623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81210361" y3="0.20527308" z3="6.93131354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77179315" y3="2.19977575" z3="8.85873854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.69541058" y3="2.79188847" z3="8.71862791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92336219" y3="2.90459026" z3="8.90546427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.84648586" y3="1.68828547" z3="9.83772028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.56849411" y3="1.1976665" z3="7.72481654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.45773871" y3="0.54275747" z3="7.64393676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.4825219" y3="1.74370048" z3="6.76890248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32076542" y3="0.3248034" z3="7.8778173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32486538" y3="-0.45257069" z3="7.08807911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.33785589" y3="-0.21628919" z3="8.84359798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02862381" y3="1.14023343" z3="7.7896703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.94282845" y3="2.14754187" z3="7.0865001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33686404" y3="1.01352565" z3="8.65760829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7959,2.1543,5.0325;-1.058,2.8705,4.2314;.1625,2.4809,5.4749;-1.5758,2.2332,5.81;-.6905,.7339,4.478;-.4206,.0392,5.2924;.1381,.688,3.7436;-1.9705,.2388,3.7943;-1.8,-.7897,3.4218;-2.1406,.8663,2.8954;-3.2561,.2535,4.6361;-4.1038,.0268,3.9674;-3.431,1.259,5.0633;-3.3458,-.7801,5.7645;-2.5562,-1.5867,8.0226;-3.5123,-2.1451,8.0045;-2.4783,-1.1076,9.0248;-1.3986,-2.5957,7.8988;-1.4326,-3.3053,8.7534;-.439,-2.0477,7.9879;-1.4198,-3.386,6.5904;-1.2779,-2.6815,5.7507;-2.431,-3.8019,6.4434;-.3808,-4.5067,6.4991;-.5421,-5.0661,5.5585;-.5468,-5.2339,7.3192;1.0703,-4.0253,6.5418;1.2578,-3.2746,5.7512;1.3116,-3.5509,7.5086;1.7792,-4.8604,6.3916;-4.1709,-1.716,5.6308;-2.6091,-.5441,6.9424;-1.8121,.2053,6.9313;-6.7718,2.1998,8.8587;-7.6954,2.7919,8.7186;-5.9234,2.9046,8.9055;-6.8465,1.6883,9.8377;-6.5685,1.1977,7.7248;-7.4577,.5428,7.6439;-6.4825,1.7437,6.7689;-5.3208,.3248,7.8778;-5.3249,-.4526,7.0881;-5.3379,-.2163,8.8436;-4.0286,1.1402,7.7897;-3.9428,2.1475,7.0865;-3.3369,1.0135,8.6576;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722007745921</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004038782491 0.000632755869 0.029718145683 0.008513593887</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013922279 -0.000920361 0.000128177 0.000235418 0.000406130 0.000883401 0.001091174 0.001411484 0.002059432 0.002489989 0.003432257 0.004191715 0.004600338 0.005167358 0.006834335 0.007121036 0.007534308 0.007706784 0.008473056 0.009106256 0.011224113 0.013829031 0.014987838 0.017669369 0.019847301 0.021399179 0.024788589 0.026592277 0.032396571 0.033333956 0.033839175 0.034634842 0.037960291 0.040439399 0.043161644 0.043710898 0.045895542 0.049264727 0.049747794 0.050184536 0.051572407 0.052428401 0.052886212 0.054323798 0.057834280 0.058366647 0.060917916 0.062304179 0.068817206 0.071510625 0.071707802 0.072956339 0.076217490 0.077071281 0.078122062 0.079254704 0.081784009 0.088651856 0.089761051 0.094665116 0.096801998 0.099392221 0.103213240 0.104728314 0.108791630 0.111522820 0.113793584 0.116744564 0.122232711 0.130904360 0.134840561 0.138085462 0.142674979 0.147303983 0.152863360 0.154377724 0.166017270 0.170794242 0.171917310 0.174686934 0.181712376 0.193387673 0.196242155 0.211381756 0.215436867 0.224907619 0.231822410 0.243327320 0.255760397 0.260298638 0.313338512 0.322491319 0.353432516 0.400596575 0.416403618 0.452233861 0.501789891 0.534623338 0.565365448 0.597714666 0.633976712 0.669287488 0.685947783 0.744708435 0.748126306 0.750730319 0.759429345 0.769479071 0.770423451 0.785733357 0.788027106 0.799783436 0.806662290 0.815644112 0.818161012 0.825932497 0.826958454 0.850260807 0.853392697 0.863901587 0.871728203 0.882668497 0.898088997 0.898975589 0.905010247 0.911206574 0.923225709 0.929056015 0.953941284 0.988899382 1.362696834 1.500390649</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">83</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.80103761" y3="2.15388628" z3="5.04335296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.06754136" y3="2.87107373" z3="4.24339993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.15865722" y3="2.48215684" z3="5.48367271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.58001256" y3="2.22961463" z3="5.82314343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.69336716" y3="0.73486816" z3="4.4857383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.42337681" y3="0.03891636" z3="5.29857807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.13556963" y3="0.69137216" z3="3.75219744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.9718116" y3="0.23952013" z3="3.80035141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.7999932" y3="-0.78804461" z3="3.42590513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.14270624" y3="0.86856724" z3="2.902725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.25740074" y3="0.25141849" z3="4.64183647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.10543348" y3="0.02449324" z3="3.9733265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.43340368" y3="1.25593505" z3="5.07115369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.34553837" y3="-0.78258025" z3="5.76955668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55476344" y3="-1.58944454" z3="8.02699071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50550451" y3="-2.15009144" z3="8.00504073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.48174398" y3="-1.11520241" z3="9.02761115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39662748" y3="-2.59655941" z3="7.89986832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42475921" y3="-3.30368557" z3="8.7567016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43685634" y3="-2.04734758" z3="7.98060046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42580391" y3="-3.39421268" z3="6.5942318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.29716461" y3="-2.69463904" z3="5.74754434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43677609" y3="-3.81892907" z3="6.46115296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37932473" y3="-4.50729819" z3="6.49801663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.54610775" y3="-5.07163678" z3="5.56098415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.53128819" y3="-5.23244661" z3="7.322333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06744738" y3="-4.01458808" z3="6.52513844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.23826901" y3="-3.26374249" z3="5.73205157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.31722594" y3="-3.53737379" z3="7.48914603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.78178599" y3="-4.84330159" z3="6.36853083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.16970092" y3="-1.71903433" z3="5.63682703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61107364" y3="-0.54351752" z3="6.94951297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81070619" y3="0.20222575" z3="6.93594832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76847452" y3="2.21165869" z3="8.84003942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.68979643" y3="2.80557121" z3="8.68890977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91821349" y3="2.91410033" z3="8.88550299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.84886611" y3="1.70762577" z3="9.82250874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.56186487" y3="1.19671456" z3="7.71441734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.45253411" y3="0.54515858" z3="7.63548706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.47068664" y3="1.73653451" z3="6.75732637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31755729" y3="0.32024634" z3="7.88242444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.32160062" y3="-0.46237179" z3="7.09831334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.34245505" y3="-0.21320897" z3="8.85204645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.02063839" y3="1.13032989" z3="7.79302661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.93719665" y3="2.14165861" z3="7.08994755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33321602" y3="1.00606642" z3="8.66476939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.801,2.1539,5.0434;-1.0675,2.8711,4.2434;.1587,2.4822,5.4837;-1.58,2.2296,5.8231;-.6934,.7349,4.4857;-.4234,.0389,5.2986;.1356,.6914,3.7522;-1.9718,.2395,3.8004;-1.8,-.788,3.4259;-2.1427,.8686,2.9027;-3.2574,.2514,4.6418;-4.1054,.0245,3.9733;-3.4334,1.2559,5.0712;-3.3455,-.7826,5.7696;-2.5548,-1.5894,8.027;-3.5055,-2.1501,8.005;-2.4817,-1.1152,9.0276;-1.3966,-2.5966,7.8999;-1.4248,-3.3037,8.7567;-.4369,-2.0473,7.9806;-1.4258,-3.3942,6.5942;-1.2972,-2.6946,5.7475;-2.4368,-3.8189,6.4612;-.3793,-4.5073,6.498;-.5461,-5.0716,5.561;-.5313,-5.2324,7.3223;1.0674,-4.0146,6.5251;1.2383,-3.2637,5.7321;1.3172,-3.5374,7.4891;1.7818,-4.8433,6.3685;-4.1697,-1.719,5.6368;-2.6111,-.5435,6.9495;-1.8107,.2022,6.9359;-6.7685,2.2117,8.84;-7.6898,2.8056,8.6889;-5.9182,2.9141,8.8855;-6.8489,1.7076,9.8225;-6.5619,1.1967,7.7144;-7.4525,.5452,7.6355;-6.4707,1.7365,6.7573;-5.3176,.3202,7.8824;-5.3216,-.4624,7.0983;-5.3425,-.2132,8.852;-4.0206,1.1303,7.793;-3.9372,2.1417,7.0899;-3.3332,1.0061,8.6648;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722014831417</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002825687258 0.000543872781 0.027258396533 0.008517702403</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013918741 -0.000767592 0.000110026 0.000235545 0.000418840 0.000869194 0.001092709 0.001526779 0.002083713 0.002521712 0.003435306 0.004212418 0.004589556 0.005171180 0.006833148 0.007119677 0.007550832 0.007721854 0.008485266 0.009113841 0.011226662 0.013929827 0.014986505 0.017672667 0.019859718 0.021545771 0.024832465 0.026605202 0.032455319 0.033342164 0.033839255 0.034636541 0.037962943 0.040455505 0.043163617 0.043710685 0.045962949 0.049269908 0.049748655 0.050196265 0.051573267 0.052433496 0.052886053 0.054386992 0.057835208 0.058367896 0.060920180 0.062304142 0.068824764 0.071578595 0.071719195 0.072955278 0.076225020 0.077069627 0.078122476 0.079254643 0.081782072 0.088656805 0.089781793 0.094721794 0.096804796 0.099398674 0.103215278 0.104731406 0.108851203 0.111530267 0.113793108 0.116745815 0.122254740 0.130905300 0.134844277 0.138123595 0.142687587 0.147315708 0.152865421 0.154377532 0.166066275 0.170806393 0.171917752 0.174685675 0.181868048 0.193452998 0.196238289 0.211374291 0.215432980 0.224914214 0.231843124 0.243319819 0.255800351 0.260398127 0.313343658 0.322514115 0.353433217 0.400697247 0.416441016 0.452416849 0.501805412 0.534846187 0.565464596 0.597852958 0.634201361 0.669290472 0.685983898 0.744977680 0.748127750 0.750733873 0.759432549 0.769487232 0.770564895 0.785760192 0.788037480 0.799783476 0.806663864 0.815644107 0.818267516 0.825981429 0.827017727 0.850265528 0.853444962 0.864000504 0.871790983 0.882700482 0.898099451 0.898991867 0.905011294 0.911205648 0.923241210 0.929064225 0.954055517 0.988911805 1.363355513 1.500529546</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">84</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.80895402" y3="2.15566968" z3="5.05257959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.07936112" y3="2.87548912" z3="4.25636052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.15108581" y3="2.48434379" z3="5.49145623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.58607882" y3="2.22609087" z3="5.83481013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.69899015" y3="0.73936198" z3="4.48851777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.4232868" y3="0.04050574" z3="5.29770521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.1276786" y3="0.70161933" z3="3.751163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.97846196" y3="0.24319816" z3="3.8046751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.80497354" y3="-0.78268883" z3="3.42640726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.15227497" y3="0.87476138" z3="2.90920859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26332163" y3="0.25036133" z3="4.64749278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.11098942" y3="0.02415697" z3="3.97866411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44011447" y3="1.25342094" z3="5.07982438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35093623" y3="-0.78603942" z3="5.77288152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55865058" y3="-1.59840827" z3="8.02850209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51297087" y3="-2.15821983" z3="8.01003423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4804467" y3="-1.12264265" z3="9.03126571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39949873" y3="-2.60456662" z3="7.90196417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42641062" y3="-3.31128275" z3="8.75869493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44313648" y3="-2.05322355" z3="7.98472376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42439666" y3="-3.40129034" z3="6.5992524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.30301859" y3="-2.70038871" z3="5.75397964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43030829" y3="-3.83338885" z3="6.46724337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37179716" y3="-4.50975091" z3="6.50106749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.54443014" y3="-5.08225264" z3="5.56902391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.51319253" y3="-5.23021963" z3="7.33159569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07455022" y3="-4.00917488" z3="6.51092437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.2351088" y3="-3.26200775" z3="5.71162318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32986511" y3="-3.52435686" z3="7.46963514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79120773" y3="-4.83659914" z3="6.35124152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.17624419" y3="-1.72063741" z3="5.63996192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61484713" y3="-0.550315" z3="6.95323606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80972436" y3="0.18998652" z3="6.93799153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76614344" y3="2.22280407" z3="8.82234155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.6830431" y3="2.82005801" z3="8.66165137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91274889" y3="2.92113245" z3="8.87013942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.85819288" y3="1.72493369" z3="9.80701264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.55427261" y3="1.20343048" z3="7.70491446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.44743118" y3="0.55591826" z3="7.62139575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.45130169" y3="1.73620468" z3="6.74391387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31517751" y3="0.32236169" z3="7.88629281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31967438" y3="-0.46825663" z3="7.10859422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.34770957" y3="-0.20333112" z3="8.8603867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.01229761" y3="1.12325445" z3="7.7977079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.9203598" y3="2.13474508" z3="7.09793977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32829626" y3="0.99568932" z3="8.67189047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.809,2.1557,5.0526;-1.0794,2.8755,4.2564;.1511,2.4843,5.4915;-1.5861,2.2261,5.8348;-.699,.7394,4.4885;-.4233,.0405,5.2977;.1277,.7016,3.7512;-1.9785,.2432,3.8047;-1.805,-.7827,3.4264;-2.1523,.8748,2.9092;-3.2633,.2504,4.6475;-4.111,.0242,3.9787;-3.4401,1.2534,5.0798;-3.3509,-.786,5.7729;-2.5587,-1.5984,8.0285;-3.513,-2.1582,8.01;-2.4804,-1.1226,9.0313;-1.3995,-2.6046,7.902;-1.4264,-3.3113,8.7587;-.4431,-2.0532,7.9847;-1.4244,-3.4013,6.5993;-1.303,-2.7004,5.754;-2.4303,-3.8334,6.4672;-.3718,-4.5098,6.5011;-.5444,-5.0823,5.569;-.5132,-5.2302,7.3316;1.0746,-4.0092,6.5109;1.2351,-3.262,5.7116;1.3299,-3.5244,7.4696;1.7912,-4.8366,6.3512;-4.1762,-1.7206,5.64;-2.6148,-.5503,6.9532;-1.8097,.19,6.938;-6.7661,2.2228,8.8223;-7.683,2.8201,8.6617;-5.9127,2.9211,8.8701;-6.8582,1.7249,9.807;-6.5543,1.2034,7.7049;-7.4474,.5559,7.6214;-6.4513,1.7362,6.7439;-5.3152,.3224,7.8863;-5.3197,-.4683,7.1086;-5.3477,-.2033,8.8604;-4.0123,1.1233,7.7977;-3.9204,2.1347,7.0979;-3.3283,.9957,8.6719;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722016519658</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002517927922 0.000571675940 0.027722936922 0.008510915272</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013821697 -0.000899541 0.000090573 0.000236183 0.000416071 0.000855556 0.001095617 0.001601264 0.002214174 0.002624142 0.003456689 0.004449698 0.004603633 0.005174122 0.006838546 0.007123515 0.007557543 0.007720397 0.008492380 0.009130717 0.011227513 0.014007096 0.014985663 0.017682718 0.019875030 0.021633420 0.024859613 0.026635437 0.032487884 0.033351599 0.033839347 0.034638125 0.037971562 0.040461070 0.043161774 0.043714190 0.046068301 0.049282853 0.049748497 0.050208898 0.051581420 0.052434858 0.052887094 0.054550458 0.057908765 0.058369126 0.060917225 0.062311235 0.068828596 0.071562914 0.071716226 0.072962537 0.076228455 0.077125010 0.078124834 0.079257566 0.081782652 0.088662503 0.089787128 0.094783274 0.096813450 0.099405110 0.103217982 0.104731030 0.108928161 0.111540780 0.113793251 0.116747306 0.122250632 0.130906989 0.134848366 0.138146888 0.142687657 0.147329176 0.152868266 0.154381618 0.166082798 0.170817059 0.171927869 0.174699399 0.181923503 0.193733815 0.196246512 0.211384504 0.215435413 0.224944599 0.231869523 0.243339756 0.255810323 0.260463424 0.313404918 0.322512718 0.353444991 0.400833908 0.416618396 0.452511154 0.501846848 0.534921056 0.565686903 0.598028867 0.634379436 0.669528001 0.686075845 0.745108207 0.748131597 0.750746512 0.759433123 0.769488726 0.770657101 0.785770373 0.788037050 0.799795922 0.806684184 0.815654468 0.818358043 0.825981444 0.827050360 0.850343853 0.853614582 0.864035025 0.871826994 0.882720030 0.898110495 0.898992414 0.905019437 0.911217249 0.923243706 0.929111181 0.954055673 0.988930789 1.363842907 1.500607639</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">85</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.81492091" y3="2.156362" z3="5.06135662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.08420926" y3="2.88036009" z3="4.26916567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.14481568" y3="2.48227715" z3="5.50222453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.59192526" y3="2.22357803" z3="5.84340866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.70564684" y3="0.74268314" z3="4.49011721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.42909914" y3="0.0399838" z3="5.29505472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11979074" y3="0.70863957" z3="3.75190715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.98585697" y3="0.2491336" z3="3.80622975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81253424" y3="-0.77485208" z3="3.42237489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.16207869" y3="0.88510331" z3="2.9144259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.26883842" y3="0.25140626" z3="4.65205936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1183856" y3="0.02770142" z3="3.98433287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44523066" y3="1.25275275" z3="5.08906613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35445366" y3="-0.78910681" z3="5.77428671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55846991" y3="-1.60856543" z3="8.02685773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50882036" y3="-2.17082838" z3="8.00184078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.48777859" y3="-1.13693468" z3="9.02957391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39657449" y3="-2.61165379" z3="7.90058943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41801448" y3="-3.31325904" z3="8.76280994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43777679" y3="-2.0571818" z3="7.97325007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42600184" y3="-3.41798002" z3="6.59923926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.31731003" y3="-2.72119154" z3="5.74730981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43161503" y3="-3.86111179" z3="6.47989809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36252551" y3="-4.51509466" z3="6.49974174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52790415" y3="-5.08750567" z3="5.5693384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.49394873" y3="-5.2369433" z3="7.32999751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07543883" y3="-4.00053744" z3="6.50925034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22834736" y3="-3.25345461" z3="5.7089459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32598372" y3="-3.5127869" z3="7.46563942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79991599" y3="-4.81951619" z3="6.35326664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.18378912" y3="-1.72051601" z3="5.64181867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61436357" y3="-0.55873326" z3="6.95291279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8082231" y3="0.18128527" z3="6.93811843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76221654" y3="2.23817024" z3="8.80676533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.67812059" y3="2.83537872" z3="8.63578694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90844581" y3="2.93690182" z3="8.85293378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.85856987" y3="1.74791491" z3="9.79510885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54788276" y3="1.20718338" z3="7.69802678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.44161157" y3="0.55912534" z3="7.61649595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.44156505" y3="1.73324194" z3="6.73465302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31283301" y3="0.32401391" z3="7.89211095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31683161" y3="-0.4700991" z3="7.11965235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35235182" y3="-0.19425403" z3="8.86951339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00670201" y3="1.11977755" z3="7.80501142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.91298822" y3="2.13464577" z3="7.1086524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3218469" y3="0.98494278" z3="8.67676802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8149,2.1564,5.0614;-1.0842,2.8804,4.2692;.1448,2.4823,5.5022;-1.5919,2.2236,5.8434;-.7056,.7427,4.4901;-.4291,.04,5.2951;.1198,.7086,3.7519;-1.9859,.2491,3.8062;-1.8125,-.7749,3.4224;-2.1621,.8851,2.9144;-3.2688,.2514,4.6521;-4.1184,.0277,3.9843;-3.4452,1.2528,5.0891;-3.3545,-.7891,5.7743;-2.5585,-1.6086,8.0269;-3.5088,-2.1708,8.0018;-2.4878,-1.1369,9.0296;-1.3966,-2.6117,7.9006;-1.418,-3.3133,8.7628;-.4378,-2.0572,7.9733;-1.426,-3.418,6.5992;-1.3173,-2.7212,5.7473;-2.4316,-3.8611,6.4799;-.3625,-4.5151,6.4997;-.5279,-5.0875,5.5693;-.4939,-5.2369,7.33;1.0754,-4.0005,6.5093;1.2283,-3.2535,5.7089;1.326,-3.5128,7.4656;1.7999,-4.8195,6.3533;-4.1838,-1.7205,5.6418;-2.6144,-.5587,6.9529;-1.8082,.1813,6.9381;-6.7622,2.2382,8.8068;-7.6781,2.8354,8.6358;-5.9084,2.9369,8.8529;-6.8586,1.7479,9.7951;-6.5479,1.2072,7.698;-7.4416,.5591,7.6165;-6.4416,1.7332,6.7347;-5.3128,.324,7.8921;-5.3168,-.4701,7.1197;-5.3524,-.1943,8.8695;-4.0067,1.1198,7.805;-3.913,2.1346,7.1087;-3.3218,.9849,8.6768;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722007959968</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001959823126 0.000600588434 0.020223533079 0.008512285554</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013636673 -0.000921406 0.000083235 0.000248436 0.000414082 0.000836295 0.001097857 0.001652277 0.002315591 0.002655701 0.003451958 0.004583419 0.004942499 0.005209971 0.006853286 0.007127629 0.007560259 0.007720589 0.008496498 0.009149712 0.011237621 0.014034948 0.014986475 0.017757930 0.019876991 0.021677207 0.024865573 0.026667770 0.032543889 0.033349544 0.033839230 0.034645556 0.037994653 0.040465074 0.043161404 0.043713313 0.046171738 0.049292697 0.049749218 0.050222809 0.051589307 0.052485040 0.052887583 0.054721791 0.058084170 0.058384265 0.060913680 0.062317977 0.068842109 0.071560915 0.071716503 0.073043101 0.076229019 0.077197724 0.078129564 0.079267983 0.081794557 0.088656172 0.089794939 0.094844953 0.096819336 0.099407449 0.103219711 0.104732510 0.108987288 0.111550844 0.113793967 0.116746908 0.122250302 0.130907096 0.134848448 0.138146283 0.142686418 0.147327882 0.152868953 0.154406368 0.166081435 0.170816125 0.171938435 0.174697491 0.181986753 0.194432419 0.196384097 0.211402951 0.215454702 0.224963832 0.231884578 0.243340621 0.255809949 0.260548499 0.313616322 0.322546895 0.353494348 0.401170673 0.417035813 0.452635635 0.501871815 0.535100224 0.566102810 0.598290715 0.634674830 0.669533120 0.686289687 0.745173827 0.748131818 0.750766832 0.759433070 0.769505881 0.770701185 0.785769610 0.788040013 0.799808665 0.806683806 0.815653676 0.818361203 0.826037420 0.827069980 0.850552724 0.853611933 0.864041175 0.871827974 0.882719289 0.898232293 0.899008229 0.905273429 0.911363111 0.923249877 0.929116580 0.954098779 0.988957058 1.363970215 1.500629303</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">86</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.82015289" y3="2.15550842" z3="5.06906835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.0924168" y3="2.88393924" z3="4.2810237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.1415552" y3="2.47920188" z3="5.50870253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.5951663" y3="2.21847819" z3="5.85417774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.7125039" y3="0.74486553" z3="4.49011174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.4348205" y3="0.03759655" z3="5.29078239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.11154655" y3="0.71444477" z3="3.75012926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99412088" y3="0.25542489" z3="3.80600908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82177202" y3="-0.76635932" z3="3.41594017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17203379" y3="0.89664533" z3="2.91830491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.27517318" y3="0.25321592" z3="4.65427346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.12581005" y3="0.03184086" z3="3.98736643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45074903" y3="1.25313145" z3="5.09462743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.35935487" y3="-0.79146417" z3="5.77309195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5650243" y3="-1.61992329" z3="8.02158445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51731922" y3="-2.18109311" z3="7.99184092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49723019" y3="-1.14811909" z3="9.02617256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.40294202" y3="-2.62320105" z3="7.90176286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42803773" y3="-3.32630796" z3="8.76096152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4492752" y3="-2.06777908" z3="7.98353915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42278081" y3="-3.42711096" z3="6.60370886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.31849662" y3="-2.72961149" z3="5.75325019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42155329" y3="-3.87834623" z3="6.48062146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35198873" y3="-4.51752021" z3="6.50712708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52209734" y3="-5.10145653" z3="5.58043149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.47541415" y3="-5.23328287" z3="7.34486273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08593662" y3="-3.99198297" z3="6.50197525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22740206" y3="-3.2483217" z3="5.69581124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34345635" y3="-3.49550602" z3="7.45613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81516206" y3="-4.80848018" z3="6.34202793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.19309304" y3="-1.71936633" z3="5.64023917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61350284" y3="-0.56939122" z3="6.94911582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80620336" y3="0.16864731" z3="6.93741191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75867446" y3="2.25021378" z3="8.7933205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.67106189" y3="2.84912332" z3="8.61556341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90231054" y3="2.94439519" z3="8.8387016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.86171514" y3="1.76604411" z3="9.78355254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.54255664" y3="1.21298528" z3="7.69238501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.43800405" y3="0.5688477" z3="7.61035827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.42869375" y3="1.73189958" z3="6.72518295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3104388" y3="0.32695236" z3="7.89925456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31233429" y3="-0.47399393" z3="7.13231319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.35549034" y3="-0.18376757" z3="8.88061699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-4.00218666" y3="1.11954487" z3="7.81352529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.90361561" y3="2.13490632" z3="7.12048747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31291245" y3="0.97498865" z3="8.68044271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8202,2.1555,5.0691;-1.0924,2.8839,4.281;.1416,2.4792,5.5087;-1.5952,2.2185,5.8542;-.7125,.7449,4.4901;-.4348,.0376,5.2908;.1115,.7144,3.7501;-1.9941,.2554,3.806;-1.8218,-.7664,3.4159;-2.172,.8966,2.9183;-3.2752,.2532,4.6543;-4.1258,.0318,3.9874;-3.4507,1.2531,5.0946;-3.3594,-.7915,5.7731;-2.565,-1.6199,8.0216;-3.5173,-2.1811,7.9918;-2.4972,-1.1481,9.0262;-1.4029,-2.6232,7.9018;-1.428,-3.3263,8.761;-.4493,-2.0678,7.9835;-1.4228,-3.4271,6.6037;-1.3185,-2.7296,5.7533;-2.4216,-3.8783,6.4806;-.352,-4.5175,6.5071;-.5221,-5.1015,5.5804;-.4754,-5.2333,7.3449;1.0859,-3.992,6.502;1.2274,-3.2483,5.6958;1.3435,-3.4955,7.4561;1.8152,-4.8085,6.342;-4.1931,-1.7194,5.6402;-2.6135,-.5694,6.9491;-1.8062,.1686,6.9374;-6.7587,2.2502,8.7933;-7.6711,2.8491,8.6156;-5.9023,2.9444,8.8387;-6.8617,1.766,9.7836;-6.5426,1.213,7.6924;-7.438,.5688,7.6104;-6.4287,1.7319,6.7252;-5.3104,.327,7.8993;-5.3123,-.474,7.1323;-5.3555,-.1838,8.8806;-4.0022,1.1195,7.8135;-3.9036,2.1349,7.1205;-3.3129,.975,8.6804;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722003555943</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001851608314 0.000551376175 0.022618761056 0.008511990374</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013529486 -0.000957649 0.000081722 0.000262224 0.000450651 0.000841198 0.001098658 0.001685280 0.002322867 0.002661230 0.003452874 0.004582643 0.005144333 0.005410534 0.006869691 0.007143598 0.007565203 0.007728246 0.008516900 0.009145541 0.011278322 0.014056511 0.015010910 0.017813825 0.019881144 0.021691728 0.024865216 0.026696628 0.032549802 0.033379251 0.033839365 0.034661402 0.038008978 0.040461540 0.043161499 0.043712861 0.046213179 0.049297065 0.049749203 0.050224475 0.051600494 0.052621955 0.052888527 0.054819661 0.058261456 0.058449542 0.060909371 0.062320813 0.068837876 0.071553460 0.071727425 0.073151325 0.076229096 0.077364350 0.078162301 0.079290018 0.081847106 0.088670304 0.089800132 0.094874328 0.096829739 0.099407552 0.103224686 0.104733215 0.109005112 0.111557149 0.113806232 0.116746801 0.122271643 0.130907274 0.134850401 0.138157338 0.142717007 0.147338581 0.152872858 0.154429203 0.166086143 0.170820036 0.171950600 0.174707967 0.181990869 0.195093109 0.196631092 0.211440657 0.215456392 0.224963311 0.231884412 0.243343228 0.255804949 0.260546159 0.313919709 0.322644345 0.353657757 0.401465026 0.417502614 0.452677929 0.501872404 0.535148109 0.566347752 0.598397606 0.634777013 0.669691046 0.686482955 0.745174358 0.748132118 0.750811976 0.759432954 0.769504450 0.770704170 0.785809717 0.788040310 0.799814431 0.806686379 0.815656839 0.818361456 0.826036964 0.827096795 0.850708105 0.853611111 0.864063039 0.871834111 0.882882422 0.898408675 0.899056607 0.905582256 0.911524972 0.923266337 0.929229297 0.954106102 0.989007626 1.364032719 1.500633974</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">87</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.82682576" y3="2.15462502" z3="5.07493486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.09915949" y3="2.88696857" z3="4.2912971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.13490678" y3="2.47574378" z3="5.51534019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.60050473" y3="2.21387242" z3="5.86114651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.71982254" y3="0.74699368" z3="4.48864396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.43784482" y3="0.03603245" z3="5.2850737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.10157583" y3="0.72156904" z3="3.74482353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00378332" y3="0.25895554" z3="3.80698958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.83167039" y3="-0.7610879" z3="3.4123952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.18519459" y3="0.90355702" z3="2.9221169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.28255704" y3="0.25225009" z3="4.65909385">
                           <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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a18" x3="-1.40198104" y3="-2.63478454" z3="7.904191">
                           <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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49977134" y3="-5.10018929" z3="5.57536314">
                           <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="-4.20390211" y3="-1.71999979" z3="5.64263999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6110887" y3="-0.58319887" z3="6.94670206">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80524631" y3="0.15678744" z3="6.93711618">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.86416216" y3="1.78851839" z3="9.77282604">
                           <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>
                        <atom elementType="H" id="a42" x3="-5.30911787" y3="-0.4697248" z3="7.13959558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99952019" y3="1.11940216" z3="7.82463951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.89323182" y3="2.13700054" z3="7.1375985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30703064" y3="0.96062364" z3="8.68624066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8268,2.1546,5.0749;-1.0992,2.887,4.2913;.1349,2.4757,5.5153;-1.6005,2.2139,5.8611;-.7198,.747,4.4886;-.4378,.036,5.2851;.1016,.7216,3.7448;-2.0038,.259,3.807;-1.8317,-.7611,3.4124;-2.1852,.9036,2.9221;-3.2826,.2523,4.6591;-4.1348,.0325,3.9935;-3.4575,1.2512,5.1019;-3.3648,-.7963,5.7752;-2.5661,-1.6334,8.02;-3.5175,-2.1954,7.9847;-2.5043,-1.163,9.0252;-1.402,-2.6348,7.9042;-1.4277,-3.337,8.7651;-.4472,-2.0774,7.9851;-1.4195,-3.4393,6.6038;-1.3232,-2.7393,5.754;-2.4176,-3.8977,6.485;-.339,-4.521,6.5025;-.4998,-5.1002,5.5754;-.4544,-5.2409,7.3364;1.091,-3.9833,6.5027;1.2261,-3.2363,5.6997;1.3365,-3.4886,7.4557;1.8286,-4.7909,6.3454;-4.2039,-1.72,5.6426;-2.6111,-.5832,6.9467;-1.8052,.1568,6.9371;-6.7545,2.2658,8.7798;-7.6643,2.8673,8.5929;-5.8958,2.9579,8.8245;-6.8642,1.7885,9.7728;-6.5369,1.2206,7.6861;-7.4343,.5787,7.6033;-6.4172,1.7331,6.7162;-5.3101,.3322,7.9032;-5.3091,-.4697,7.1396;-5.3636,-.1731,8.8871;-3.9995,1.1194,7.8246;-3.8932,2.137,7.1376;-3.307,.9606,8.6862;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722005086605</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002056450131 0.000471900590 0.022645816922 0.008514686083</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013627525 -0.000640761 0.000077113 0.000310872 0.000507650 0.000865853 0.001132608 0.001710831 0.002323458 0.002663635 0.003449478 0.004586755 0.005154258 0.005529491 0.006885137 0.007141716 0.007565307 0.007726156 0.008522634 0.009141268 0.011297717 0.014058936 0.015016890 0.017881783 0.019890093 0.021690633 0.024878409 0.026714101 0.032550123 0.033474753 0.033841011 0.034656780 0.038010680 0.040467561 0.043161215 0.043715370 0.046215433 0.049296864 0.049749202 0.050229264 0.051603094 0.052784656 0.052888494 0.054887350 0.058307386 0.058600250 0.060906192 0.062321860 0.068906093 0.071551364 0.071746624 0.073215553 0.076228722 0.077467897 0.078192263 0.079297605 0.081881185 0.088678613 0.089798288 0.094875513 0.096828706 0.099408134 0.103225039 0.104732391 0.109003853 0.111556457 0.113860818 0.116747032 0.122310225 0.130908716 0.134860742 0.138204926 0.142720825 0.147420703 0.152883760 0.154456290 0.166087280 0.170870486 0.171966917 0.174715657 0.181994638 0.195262971 0.196843651 0.211506741 0.215456560 0.224971319 0.231893005 0.243345033 0.255875697 0.260627491 0.314064762 0.322730464 0.353739890 0.401662129 0.417806534 0.452751060 0.501925511 0.535185108 0.566402842 0.598402292 0.634787268 0.669733611 0.686510125 0.745177433 0.748132333 0.750823128 0.759437332 0.769522027 0.770728854 0.785917200 0.788041488 0.799817654 0.806759365 0.815656924 0.818362342 0.826036889 0.827103626 0.850756298 0.853612736 0.864259001 0.871973080 0.882966490 0.898495387 0.899122543 0.906056123 0.911674292 0.923351815 0.929226960 0.954172199 0.989007565 1.364052770 1.500650938</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">88</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.83758711" y3="2.15559305" z3="5.08429766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.11329612" y3="2.88839816" z3="4.30197982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.12286996" y3="2.48046724" z3="5.52532089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.61166561" y3="2.2098449" z3="5.87042098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.72458668" y3="0.74941131" z3="4.4959414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44361148" y3="0.03828741" z3="5.2912874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09873236" y3="0.72777624" z3="3.75562259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00429171" y3="0.25778538" z3="3.81024653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82836714" y3="-0.76174686" z3="3.41633151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.18399452" y3="0.90181514" z3="2.92534826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.28544501" y3="0.24743948" z3="4.65744208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1348736" y3="0.02681212" z3="3.98921261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46345525" y3="1.24615257" z3="5.09947965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.3713455" y3="-0.80154042" z3="5.77290333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57234745" y3="-1.6458974" z3="8.01394075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.52295209" y3="-2.20878811" z3="7.9724607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5167137" y3="-1.17592536" z3="9.0201466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.40630273" y3="-2.64509071" z3="7.90370141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43247164" y3="-3.34602556" z3="8.7655752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45308705" y3="-2.08507502" z3="7.98634279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41843336" y3="-3.45121266" z3="6.6048254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.32887814" y3="-2.7516461" z3="5.75332385">
                           <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="-0.32900317" y3="-4.52240528" z3="6.50525084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.490606" y3="-5.1088939" z3="5.57958961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.43627542" y3="-5.23988868" z3="7.34355538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09861115" y3="-3.97107261" z3="6.49522394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22550819" y3="-3.22792552" z3="5.68585885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35014969" y3="-3.46609327" z3="7.44665999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84198131" y3="-4.7746743" z3="6.33746698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.21964816" y3="-1.71812634" z3="5.64256828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61091637" y3="-0.59730371" z3="6.9398337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8054952" y3="0.14298423" z3="6.93351513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.74678531" y3="2.28206474" z3="8.77059713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.65324828" y3="2.88522978" z3="8.58044031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88528588" y3="2.97003231" z3="8.81361018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.85883252" y3="1.81035611" z3="9.76505136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.53310667" y3="1.23008011" z3="7.68300563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.43301535" y3="0.59160448" z3="7.60254369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.40947857" y3="1.73623741" z3="6.71001393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31075295" y3="0.33677406" z3="7.90975372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30933663" y3="-0.47052328" z3="7.15034175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.36942929" y3="-0.1635644" z3="8.89541186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99839013" y3="1.12084518" z3="7.83189876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.88760935" y3="2.13845961" z3="7.14679689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29978791" y3="0.94973505" z3="8.68574687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8376,2.1556,5.0843;-1.1133,2.8884,4.302;.1229,2.4805,5.5253;-1.6117,2.2098,5.8704;-.7246,.7494,4.4959;-.4436,.0383,5.2913;.0987,.7278,3.7556;-2.0043,.2578,3.8102;-1.8284,-.7617,3.4163;-2.184,.9018,2.9253;-3.2854,.2474,4.6574;-4.1349,.0268,3.9892;-3.4635,1.2462,5.0995;-3.3713,-.8015,5.7729;-2.5723,-1.6459,8.0139;-3.523,-2.2088,7.9725;-2.5167,-1.1759,9.0201;-1.4063,-2.6451,7.9037;-1.4325,-3.346,8.7656;-.4531,-2.0851,7.9863;-1.4184,-3.4512,6.6048;-1.3289,-2.7516,5.7533;-2.4111,-3.9203,6.487;-.329,-4.5224,6.5053;-.4906,-5.1089,5.5796;-.4363,-5.2399,7.3436;1.0986,-3.9711,6.4952;1.2255,-3.2279,5.6859;1.3501,-3.4661,7.4467;1.842,-4.7747,6.3375;-4.2196,-1.7181,5.6426;-2.6109,-.5973,6.9398;-1.8055,.143,6.9335;-6.7468,2.2821,8.7706;-7.6532,2.8852,8.5804;-5.8853,2.97,8.8136;-6.8588,1.8104,9.7651;-6.5331,1.2301,7.683;-7.433,.5916,7.6025;-6.4095,1.7362,6.71;-5.3108,.3368,7.9098;-5.3093,-.4705,7.1503;-5.3694,-.1636,8.8954;-3.9984,1.1208,7.8319;-3.8876,2.1385,7.1468;-3.2998,.9497,8.6857;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722001168652</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001234560942 0.000410349341 0.023809432218 0.008512293672</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013614904 -0.000637606 0.000073068 0.000317871 0.000601661 0.000903936 0.001205904 0.001775439 0.002355886 0.002713078 0.003456818 0.004587539 0.005169133 0.005538315 0.006903098 0.007147952 0.007565206 0.007726988 0.008545338 0.009141533 0.011308559 0.014058542 0.015036887 0.017950600 0.019891186 0.021690767 0.024875337 0.026725355 0.032548800 0.033605535 0.033853426 0.034675017 0.038010167 0.040463047 0.043175020 0.043740266 0.046218270 0.049311907 0.049749399 0.050239648 0.051604025 0.052883425 0.052910305 0.054880089 0.058325878 0.058693467 0.060905515 0.062356835 0.068982323 0.071550708 0.071745406 0.073265502 0.076229496 0.077530738 0.078197903 0.079300054 0.081959045 0.088706562 0.089798828 0.094877563 0.096829408 0.099408308 0.103225616 0.104735091 0.109006492 0.111558680 0.113899588 0.116747737 0.122334765 0.130911770 0.134867389 0.138269729 0.142734662 0.147463453 0.152908360 0.154489925 0.166106487 0.170921552 0.171968968 0.174715651 0.182001135 0.195290531 0.196853561 0.211585155 0.215572895 0.225056100 0.231905199 0.243347210 0.256109307 0.260643534 0.314171495 0.322751275 0.353785554 0.401842071 0.417932240 0.452779970 0.502024389 0.535232716 0.566405260 0.598442795 0.634794787 0.669741895 0.686509774 0.745184262 0.748132445 0.750833982 0.759454240 0.769521786 0.770735752 0.786013743 0.788048754 0.799827835 0.806881499 0.815657720 0.818364093 0.826056335 0.827129094 0.850758447 0.853625463 0.864438451 0.872065652 0.883114094 0.898535770 0.899248888 0.906253912 0.911775847 0.923355956 0.929226109 0.954178831 0.989026446 1.364052957 1.500666313</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">89</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.85148672" y3="2.15783678" z3="5.08875051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.13335208" y3="2.88766296" z3="4.30599234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.10732545" y3="2.4898855" z3="5.52810317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.62470547" y3="2.20764071" z3="5.87629614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.72880674" y3="0.75193589" z3="4.50134554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.43995316" y3="0.04326249" z3="5.29734517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09396068" y3="0.73599737" z3="3.75865229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.0064724" y3="0.25034697" z3="3.81689384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82462472" y3="-0.77019251" z3="3.42801226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.18851208" y3="0.88922734" z3="2.92807756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29004055" y3="0.23828782" z3="4.66183705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13793497" y3="0.0143387" z3="3.99195464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47114531" y3="1.23770742" z3="5.10128508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37694993" y3="-0.80844146" z3="5.77974245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57325615" y3="-1.65712227" z3="8.01633832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.52387571" y3="-2.21935965" z3="7.97215501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51884596" y3="-1.18924754" z3="9.02345958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.406647" y3="-2.65638915" z3="7.90511355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43594612" y3="-3.36355453" z3="8.7606446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45622526" y3="-2.09703383" z3="7.99723682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41342399" y3="-3.45268634" z3="6.60174817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.3258175" y3="-2.74644043" z3="5.75693117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40433605" y3="-3.92273671" z3="6.47952823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3199873" y3="-4.52050148" z3="6.49441334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47770056" y3="-5.10017167" z3="5.56611901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.42376116" y3="-5.24378556" z3="7.32689126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.10284837" y3="-3.9639639" z3="6.4907452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22452892" y3="-3.21374996" z3="5.68914717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34557616" y3="-3.46779394" z3="7.44418122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85116287" y3="-4.7617156" z3="6.3290199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.23023699" y3="-1.72105636" z3="5.65348186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6106801" y3="-0.60744216" z3="6.9433253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80364715" y3="0.13051245" z3="6.93538161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.74193714" y3="2.29834995" z3="8.75792689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.64475514" y3="2.90702353" z3="8.55803461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.87672897" y3="2.98180174" z3="8.8000272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.86260118" y3="1.83416554" z3="9.75634884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52805517" y3="1.23867883" z3="7.67695649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.43061875" y3="0.60396876" z3="7.59607214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.39923093" y3="1.73885329" z3="6.70165006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31003616" y3="0.34211101" z3="7.9131116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30697062" y3="-0.46623839" z3="7.15643986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.37644822" y3="-0.15381196" z3="8.90131914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9937591" y3="1.11858354" z3="7.84027527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.87491096" y3="2.13611636" z3="7.15734678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29494782" y3="0.93959669" z3="8.69223002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8515,2.1578,5.0888;-1.1334,2.8877,4.306;.1073,2.4899,5.5281;-1.6247,2.2076,5.8763;-.7288,.7519,4.5013;-.44,.0433,5.2973;.094,.736,3.7587;-2.0065,.2503,3.8169;-1.8246,-.7702,3.428;-2.1885,.8892,2.9281;-3.29,.2383,4.6618;-4.1379,.0143,3.992;-3.4711,1.2377,5.1013;-3.3769,-.8084,5.7797;-2.5733,-1.6571,8.0163;-3.5239,-2.2194,7.9722;-2.5188,-1.1892,9.0235;-1.4066,-2.6564,7.9051;-1.4359,-3.3636,8.7606;-.4562,-2.097,7.9972;-1.4134,-3.4527,6.6017;-1.3258,-2.7464,5.7569;-2.4043,-3.9227,6.4795;-.32,-4.5205,6.4944;-.4777,-5.1002,5.5661;-.4238,-5.2438,7.3269;1.1028,-3.964,6.4907;1.2245,-3.2137,5.6891;1.3456,-3.4678,7.4442;1.8512,-4.7617,6.329;-4.2302,-1.7211,5.6535;-2.6107,-.6074,6.9433;-1.8036,.1305,6.9354;-6.7419,2.2983,8.7579;-7.6448,2.907,8.558;-5.8767,2.9818,8.8;-6.8626,1.8342,9.7563;-6.5281,1.2387,7.677;-7.4306,.604,7.5961;-6.3992,1.7389,6.7017;-5.31,.3421,7.9131;-5.307,-.4662,7.1564;-5.3764,-.1538,8.9013;-3.9938,1.1186,7.8403;-3.8749,2.1361,7.1573;-3.2949,.9396,8.6922;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721997704292</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002163967628 0.000514632207 0.020906087328 0.008514113996</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013615845 -0.000488026 0.000080654 0.000321195 0.000610459 0.000840271 0.001273555 0.001762854 0.002367440 0.002731445 0.003515164 0.004595915 0.005176096 0.005537778 0.006914134 0.007153326 0.007575182 0.007727553 0.008565169 0.009135610 0.011305391 0.014062616 0.015029682 0.018021256 0.019902301 0.021691243 0.024876284 0.026741933 0.032547474 0.033693155 0.033879151 0.034720486 0.038013566 0.040468114 0.043193220 0.043793370 0.046233240 0.049323551 0.049749569 0.050268852 0.051604593 0.052884492 0.052953920 0.054888634 0.058331714 0.058795968 0.060902397 0.062381259 0.069160519 0.071558176 0.071745493 0.073272534 0.076230808 0.077552868 0.078199964 0.079301991 0.081946420 0.088775564 0.089806587 0.094881810 0.096830921 0.099408109 0.103231906 0.104735794 0.109012646 0.111562313 0.113942994 0.116750892 0.122363185 0.130912607 0.134871993 0.138306985 0.142733745 0.147553918 0.152931471 0.154510445 0.166104278 0.170996340 0.171969633 0.174715691 0.182012297 0.195311311 0.196853487 0.211702443 0.215671648 0.225226053 0.231905397 0.243366315 0.256244779 0.260942373 0.314183465 0.322769799 0.353793466 0.401989078 0.417935271 0.452797625 0.502151739 0.535244603 0.566429390 0.598511286 0.634860061 0.669771132 0.686528654 0.745212658 0.748133719 0.750841197 0.759456256 0.769598733 0.770735858 0.786075078 0.788061397 0.799839942 0.806978324 0.815705698 0.818365442 0.826056113 0.827128219 0.850768417 0.853754558 0.864829011 0.872218823 0.883314665 0.898539826 0.899282731 0.906319869 0.911801493 0.923362272 0.929273124 0.954218023 0.989048680 1.364063115 1.500687756</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">90</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.86454708" y3="2.15918642" z3="5.09780505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.15239074" y3="2.88502945" z3="4.3132806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.09193534" y3="2.49967242" z3="5.53607222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.63808074" y3="2.20526703" z3="5.88522016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.73172279" y3="0.75263921" z3="4.51397663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44218342" y3="0.04796227" z3="5.31207324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09345557" y3="0.73927229" z3="3.77506045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00339808" y3="0.24175013" z3="3.82622401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81418427" y3="-0.77948458" z3="3.4420991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.18417476" y3="0.87613381" z3="2.93421184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29132871" y3="0.2264631" z3="4.66438232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13426497" y3="-0.0019033" z3="3.99037394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47859402" y3="1.2264361" z3="5.10029591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38154028" y3="-0.81774888" z3="5.78461948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57337122" y3="-1.66699179" z3="8.0203062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.52335787" y3="-2.23149671" z3="7.9777372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.51848761" y3="-1.19891856" z3="9.02768457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.40446302" y3="-2.66281216" z3="7.90675665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.43085267" y3="-3.37054355" z3="8.76337684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45162564" y3="-2.10136254" z3="7.99475045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41256516" y3="-3.45751532" z3="6.60023354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.32996866" y3="-2.74847212" z3="5.7559496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40321185" y3="-3.93185207" z3="6.4803451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31439531" y3="-4.51882198" z3="6.48664315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47285166" y3="-5.09568536" z3="5.55574299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.41177309" y3="-5.24610138" z3="7.31724619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.10757073" y3="-3.95507782" z3="6.47819109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.22323726" y3="-3.20097301" z3="5.67799393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35738474" y3="-3.46021456" z3="7.43414449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85842485" y3="-4.74915959" z3="6.30811381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.23947355" y3="-1.72661691" z3="5.66129995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61286328" y3="-0.6184627" z3="6.94603957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80573505" y3="0.11993778" z3="6.93734316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.73516011" y3="2.31545357" z3="8.74697829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.63409514" y3="2.92497278" z3="8.5476694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.8671026" y3="2.99556823" z3="8.7879002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.8561847" y3="1.85410517" z3="9.74352994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52601921" y3="1.25150068" z3="7.67081395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.43256373" y3="0.62324098" z3="7.59071254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.39013009" y3="1.74641999" z3="6.69342111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31589864" y3="0.34753741" z3="7.91344919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31486601" y3="-0.46537343" z3="7.1598514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.38838957" y3="-0.14568525" z3="8.90204635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99547885" y3="1.11707805" z3="7.842499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.87007567" y3="2.13379834" z3="7.15931923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29860748" y3="0.93230457" z3="8.69410422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8645,2.1592,5.0978;-1.1524,2.885,4.3133;.0919,2.4997,5.5361;-1.6381,2.2053,5.8852;-.7317,.7526,4.514;-.4422,.048,5.3121;.0935,.7393,3.7751;-2.0034,.2418,3.8262;-1.8142,-.7795,3.4421;-2.1842,.8761,2.9342;-3.2913,.2265,4.6644;-4.1343,-.0019,3.9904;-3.4786,1.2264,5.1003;-3.3815,-.8177,5.7846;-2.5734,-1.667,8.0203;-3.5234,-2.2315,7.9777;-2.5185,-1.1989,9.0277;-1.4045,-2.6628,7.9068;-1.4309,-3.3705,8.7634;-.4516,-2.1014,7.9948;-1.4126,-3.4575,6.6002;-1.33,-2.7485,5.7559;-2.4032,-3.9319,6.4803;-.3144,-4.5188,6.4866;-.4729,-5.0957,5.5557;-.4118,-5.2461,7.3172;1.1076,-3.9551,6.4782;1.2232,-3.201,5.678;1.3574,-3.4602,7.4341;1.8584,-4.7492,6.3081;-4.2395,-1.7266,5.6613;-2.6129,-.6185,6.946;-1.8057,.1199,6.9373;-6.7352,2.3155,8.747;-7.6341,2.925,8.5477;-5.8671,2.9956,8.7879;-6.8562,1.8541,9.7435;-6.526,1.2515,7.6708;-7.4326,.6232,7.5907;-6.3901,1.7464,6.6934;-5.3159,.3475,7.9134;-5.3149,-.4654,7.1599;-5.3884,-.1457,8.902;-3.9955,1.1171,7.8425;-3.8701,2.1338,7.1593;-3.2986,.9323,8.6941;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721988821369</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001628634118 0.000478766243 0.032061950824 0.008521335604</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013506614 -0.000711294 0.000128064 0.000333276 0.000620702 0.000783111 0.001317659 0.001786197 0.002386173 0.002748393 0.003634313 0.004660028 0.005223408 0.005542920 0.006913927 0.007181106 0.007589672 0.007748077 0.008624090 0.009136757 0.011312795 0.014075062 0.015038592 0.018091363 0.019910864 0.021690956 0.024875294 0.026744109 0.032547469 0.033741511 0.033917392 0.034783598 0.038020864 0.040471493 0.043230825 0.043920395 0.046253247 0.049331650 0.049749086 0.050278510 0.051605246 0.052884953 0.052964383 0.054943505 0.058333998 0.058880270 0.060901019 0.062382499 0.069160025 0.071565584 0.071826742 0.073288422 0.076230214 0.077551533 0.078199190 0.079311258 0.081946962 0.088871397 0.089824377 0.094887343 0.096830920 0.099409301 0.103240380 0.104735622 0.109012012 0.111562011 0.113949368 0.116751351 0.122378858 0.130912531 0.134871792 0.138333442 0.142733269 0.147584854 0.152935864 0.154520238 0.166106206 0.171003177 0.171971859 0.174757621 0.182027181 0.195382642 0.196880464 0.211735936 0.215715017 0.225376994 0.231936092 0.243368493 0.256286399 0.261186124 0.314183619 0.322768947 0.353793307 0.402297899 0.417943115 0.452810168 0.502284927 0.535377649 0.566441607 0.598624401 0.634910252 0.669838825 0.686548508 0.745288867 0.748133409 0.750846451 0.759459145 0.769669060 0.770749078 0.786103526 0.788062631 0.799850789 0.807149148 0.815708735 0.818458114 0.826102225 0.827260331 0.850777321 0.853990671 0.864882532 0.872259708 0.883381256 0.898542078 0.899297178 0.906324240 0.911816473 0.923378642 0.929372669 0.954271011 0.989131114 1.364115774 1.500686259</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">91</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.8700365" y3="2.15698747" z3="5.10239028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.160746" y3="2.87736731" z3="4.31423579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.08505398" y3="2.50388874" z3="5.53877338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64349932" y3="2.20395648" z3="5.88964455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.73108769" y3="0.74786589" z3="4.52565113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44011888" y3="0.04772508" z3="5.32781543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09585539" y3="0.7337806" z3="3.78830996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99980686" y3="0.2296692" z3="3.83674786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.80805397" y3="-0.79403258" z3="3.46054502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1782068" y3="0.85727055" z3="2.9395857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29065679" y3="0.21867152" z3="4.67015299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13210086" y3="-0.01153061" z3="3.99428886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47827349" y3="1.21984619" z3="5.1033195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38413652" y3="-0.8214384" z3="5.79309941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57460369" y3="-1.67070881" z3="8.02629512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.52334329" y3="-2.23541318" z3="7.98424298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.5169234" y3="-1.20598225" z3="9.03444232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.40493195" y3="-2.66531555" z3="7.90534473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42882387" y3="-3.37755371" z3="8.75736404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45598736" y3="-2.10269193" z3="7.99713436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41325136" y3="-3.45338589" z3="6.59641502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.33473263" y3="-2.74104403" z3="5.75508311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40122663" y3="-3.93021195" z3="6.4762334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31298266" y3="-4.5114662" z3="6.47534661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47523605" y3="-5.08849725" z3="5.54512149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.40443077" y3="-5.2393383" z3="7.30622373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.1062979" y3="-3.94290762" z3="6.46010511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.21701188" y3="-3.18954601" z3="5.65841707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35476603" y3="-3.4463959" z3="7.41315464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8579112" y3="-4.73472552" z3="6.28949943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.24262222" y3="-1.72984046" z3="5.67139787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61744449" y3="-0.61898399" z3="6.95558753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80708233" y3="0.11500998" z3="6.94395356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.73564446" y3="2.326728" z3="8.73232466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.63121218" y3="2.94387017" z3="8.51560745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.86381169" y3="3.00128419" z3="8.77516051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.87201944" y3="1.87589013" z3="9.73765295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52207655" y3="1.25267978" z3="7.66460385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.42953379" y3="0.6238103" z3="7.58318514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.38263156" y3="1.74173021" z3="6.68580371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31356114" y3="0.34724891" z3="7.92121842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31248937" y3="-0.46908872" z3="7.1730642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.3925058" y3="-0.1384931" z3="8.91390996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98954531" y3="1.11062464" z3="7.84967565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.86019341" y3="2.1265337" z3="7.16581974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29529412" y3="0.92660911" z3="8.70394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.87,2.157,5.1024;-1.1607,2.8774,4.3142;.0851,2.5039,5.5388;-1.6435,2.204,5.8896;-.7311,.7479,4.5257;-.4401,.0477,5.3278;.0959,.7338,3.7883;-1.9998,.2297,3.8367;-1.8081,-.794,3.4605;-2.1782,.8573,2.9396;-3.2907,.2187,4.6702;-4.1321,-.0115,3.9943;-3.4783,1.2198,5.1033;-3.3841,-.8214,5.7931;-2.5746,-1.6707,8.0263;-3.5233,-2.2354,7.9842;-2.5169,-1.206,9.0344;-1.4049,-2.6653,7.9053;-1.4288,-3.3776,8.7574;-.456,-2.1027,7.9971;-1.4133,-3.4534,6.5964;-1.3347,-2.741,5.7551;-2.4012,-3.9302,6.4762;-.313,-4.5115,6.4753;-.4752,-5.0885,5.5451;-.4044,-5.2393,7.3062;1.1063,-3.9429,6.4601;1.217,-3.1895,5.6584;1.3548,-3.4464,7.4132;1.8579,-4.7347,6.2895;-4.2426,-1.7298,5.6714;-2.6174,-.619,6.9556;-1.8071,.115,6.944;-6.7356,2.3267,8.7323;-7.6312,2.9439,8.5156;-5.8638,3.0013,8.7752;-6.872,1.8759,9.7377;-6.5221,1.2527,7.6646;-7.4295,.6238,7.5832;-6.3826,1.7417,6.6858;-5.3136,.3472,7.9212;-5.3125,-.4691,7.1731;-5.3925,-.1385,8.9139;-3.9895,1.1106,7.8497;-3.8602,2.1265,7.1658;-3.2953,.9266,8.7039;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721969108158</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003575547807 0.000708095766 0.030120028813 0.008513846983</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013444883 -0.001383554 0.000183118 0.000345878 0.000625754 0.000744297 0.001308837 0.001871099 0.002383090 0.002746761 0.003662954 0.004715938 0.005374936 0.005576791 0.006921425 0.007214825 0.007618948 0.007796710 0.008734858 0.009147049 0.011332379 0.014098611 0.015108647 0.018214999 0.019920285 0.021694809 0.024875114 0.026744625 0.032583312 0.033765088 0.033959035 0.034818149 0.038026335 0.040471381 0.043295534 0.044189143 0.046261926 0.049331554 0.049748877 0.050281059 0.051606178 0.052885317 0.052963480 0.054982503 0.058342952 0.058917076 0.060911383 0.062385450 0.069156904 0.071559423 0.072072717 0.073311664 0.076230497 0.077550182 0.078198728 0.079315651 0.081959117 0.089038012 0.089844158 0.094892152 0.096832028 0.099408744 0.103270915 0.104744477 0.109012291 0.111562397 0.113948993 0.116753619 0.122400715 0.130912460 0.134872116 0.138364887 0.142744289 0.147637680 0.152948394 0.154520867 0.166107317 0.171006909 0.171972509 0.174780864 0.182066957 0.195610234 0.196877085 0.211733483 0.215732869 0.225457769 0.231995880 0.243365138 0.256322732 0.261777071 0.314191278 0.322769912 0.353793998 0.403024554 0.417986526 0.452813091 0.502367255 0.535581458 0.566453216 0.598681864 0.634941689 0.669898126 0.686551871 0.745354677 0.748141238 0.750856662 0.759459314 0.769828556 0.770793211 0.786118615 0.788062346 0.799850646 0.807263705 0.815710536 0.818727789 0.826152424 0.827416057 0.850853188 0.854801277 0.864933936 0.872260594 0.883681231 0.898542455 0.899297341 0.906328681 0.911848412 0.923407120 0.929617419 0.954282107 0.989131721 1.364149377 1.500686419</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">92</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.86817415" y3="2.15270529" z3="5.10617762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.16014298" y3="2.87060945" z3="4.31612732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.0873718" y3="2.50075622" z3="5.5401471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.64065713" y3="2.20199697" z3="5.89458812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.73005151" y3="0.74204913" z3="4.53322771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.43836069" y3="0.04428984" z3="5.33735179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.0962827" y3="0.72540219" z3="3.79479919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-1.99991151" y3="0.22269709" z3="3.84713801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.80917616" y3="-0.80261744" z3="3.47466073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17817162" y3="0.84711944" z3="2.94748191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29097144" y3="0.21611564" z3="4.68140868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.1328967" y3="-0.01344733" z3="4.00616717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47620918" y3="1.21811978" z3="5.11369692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38428096" y3="-0.82271296" z3="5.80529273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57019881" y3="-1.66983042" z3="8.03908133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.5203334" y3="-2.2342219" z3="8.00329256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50560218" y3="-1.20584374" z3="9.04738892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.40172085" y3="-2.66510838" z3="7.90913203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.42207316" y3="-3.38037726" z3="8.75889637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44973621" y3="-2.10409287" z3="7.99684296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4172647" y3="-3.44914951" z3="6.59696916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.34448868" y3="-2.7336813" z3="5.75772277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40652591" y3="-3.92600427" z3="6.48141166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31570015" y3="-4.50503086" z3="6.46521898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.48317042" y3="-5.07891517" z3="5.53460499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.39831497" y3="-5.23586631" z3="7.29419181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.10253787" y3="-3.93446945" z3="6.44009841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20352684" y3="-3.17878025" z3="5.63951075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36101403" y3="-3.44010736" z3="7.39326911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8553294" y3="-4.7243376" z3="6.2593794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.23834003" y3="-1.73414148" z3="5.6833558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.61915305" y3="-0.61624707" z3="6.97002428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.80846548" y3="0.11815128" z3="6.95555429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.73687736" y3="2.33245621" z3="8.7133038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.63077588" y3="2.94138943" z3="8.49929732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.86660011" y3="3.01025832" z3="8.75349484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.86665672" y3="1.88253377" z3="9.71105687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52109442" y3="1.2529803" z3="7.65375764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.42973457" y3="0.62855075" z3="7.57121795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.37096359" y3="1.73422703" z3="6.67079041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31800073" y3="0.34576739" z3="7.92184857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31520038" y3="-0.47823652" z3="7.17917926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.40314406" y3="-0.13399056" z3="8.91611975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98971954" y3="1.10452935" z3="7.8545869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.85697738" y3="2.12283471" z3="7.17275025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30419466" y3="0.92212666" z3="8.7162741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8682,2.1527,5.1062;-1.1601,2.8706,4.3161;.0874,2.5008,5.5401;-1.6407,2.202,5.8946;-.7301,.742,4.5332;-.4384,.0443,5.3374;.0963,.7254,3.7948;-1.9999,.2227,3.8471;-1.8092,-.8026,3.4747;-2.1782,.8471,2.9475;-3.291,.2161,4.6814;-4.1329,-.0134,4.0062;-3.4762,1.2181,5.1137;-3.3843,-.8227,5.8053;-2.5702,-1.6698,8.0391;-3.5203,-2.2342,8.0033;-2.5056,-1.2058,9.0474;-1.4017,-2.6651,7.9091;-1.4221,-3.3804,8.7589;-.4497,-2.1041,7.9968;-1.4173,-3.4491,6.597;-1.3445,-2.7337,5.7577;-2.4065,-3.926,6.4814;-.3157,-4.505,6.4652;-.4832,-5.0789,5.5346;-.3983,-5.2359,7.2942;1.1025,-3.9345,6.4401;1.2035,-3.1788,5.6395;1.361,-3.4401,7.3933;1.8553,-4.7243,6.2594;-4.2383,-1.7341,5.6834;-2.6192,-.6162,6.97;-1.8085,.1182,6.9556;-6.7369,2.3325,8.7133;-7.6308,2.9414,8.4993;-5.8666,3.0103,8.7535;-6.8667,1.8825,9.7111;-6.5211,1.253,7.6538;-7.4297,.6286,7.5712;-6.371,1.7342,6.6708;-5.318,.3458,7.9218;-5.3152,-.4782,7.1792;-5.4031,-.134,8.9161;-3.9897,1.1045,7.8546;-3.857,2.1228,7.1728;-3.3042,.9221,8.7163;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721954641733</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004989680265 0.000887589791 0.035571960293 0.008511359478</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013453233 -0.002065131 0.000215015 0.000362065 0.000624678 0.000751618 0.001305271 0.001856052 0.002401389 0.002749062 0.003662361 0.004712331 0.005452943 0.005668230 0.006977116 0.007253801 0.007637125 0.007905104 0.008888197 0.009192046 0.011343989 0.014106519 0.015195318 0.018313589 0.019920259 0.021693285 0.024875969 0.026744757 0.032685807 0.033781289 0.034018776 0.034846741 0.038026932 0.040471986 0.043338910 0.044572262 0.046274648 0.049334578 0.049749985 0.050280394 0.051605086 0.052884477 0.052965281 0.054983153 0.058340728 0.058957473 0.060975757 0.062426753 0.069156839 0.071585682 0.072700451 0.073418966 0.076239487 0.077549218 0.078203995 0.079324651 0.081970082 0.089437653 0.089841224 0.094923607 0.096832022 0.099411807 0.103313223 0.104815966 0.109012362 0.111564168 0.113948556 0.116753487 0.122523682 0.130913162 0.134871677 0.138375296 0.142793169 0.147710009 0.152962733 0.154554883 0.166108170 0.171025727 0.171982227 0.174804469 0.182076867 0.195749147 0.196886388 0.211729085 0.215732703 0.225491673 0.232070381 0.243361210 0.256418542 0.262024177 0.314196334 0.322771626 0.353797925 0.404081663 0.418067827 0.452829236 0.502432597 0.536413819 0.566465508 0.598723945 0.634942875 0.670044250 0.686554126 0.745361828 0.748141083 0.750856202 0.759459792 0.770003235 0.771044132 0.786120066 0.788063436 0.799850705 0.807320419 0.815710952 0.819554228 0.826234617 0.827872479 0.850905244 0.856476816 0.864933221 0.872261441 0.884105652 0.898545557 0.899313748 0.906333396 0.911847174 0.923418415 0.929796504 0.954356526 0.989138360 1.364254360 1.500754365</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">93</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.85804818" y3="2.14400192" z3="5.10885843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.14792128" y3="2.8622631" z3="4.318103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.10031091" y3="2.48775178" z3="5.54037697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.62910076" y3="2.19832366" z3="5.89845114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.72852706" y3="0.73185689" z3="4.53780262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44201545" y3="0.03355373" z3="5.34268388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09746869" y3="0.70868412" z3="3.79997272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00107269" y3="0.21978759" z3="3.85278958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.81567625" y3="-0.80558216" z3="3.47808839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.17840283" y3="0.84676688" z3="2.95501885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.28942257" y3="0.2170377" z3="4.69072504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13444969" y3="-0.00940346" z3="4.01824111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47032142" y3="1.2188831" z3="5.12503413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38070182" y3="-0.82262067" z3="5.81378683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56677891" y3="-1.66655909" z3="8.04843883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51622624" y3="-2.23201052" z3="8.01793984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49627483" y3="-1.2036844" z3="9.05685235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39831478" y3="-2.66071419" z3="7.91070448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.41356094" y3="-3.37571726" z3="8.76128886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44637756" y3="-2.09904739" z3="7.99308502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42080138" y3="-3.44459684" z3="6.59845862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.35443496" y3="-2.72900496" z3="5.75862161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4094779" y3="-3.92371376" z3="6.48872573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31848461" y3="-4.4983571" z3="6.45783631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49413583" y3="-5.07284387" z3="5.52807372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.39379293" y3="-5.22930122" z3="7.28751656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09920227" y3="-3.92530832" z3="6.42048146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19203132" y3="-3.16732534" z3="5.62129114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36484687" y3="-3.4333694" z3="7.37238642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85139909" y3="-4.71347341" z3="6.23101079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.22942174" y3="-1.73876553" z3="5.68947086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62253554" y3="-0.61036515" z3="6.98147081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81163694" y3="0.12325629" z3="6.96625456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.74201675" y3="2.33307043" z3="8.6978185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.63549037" y3="2.9484693" z3="8.46372536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.86973678" y3="3.00667011" z3="8.7405895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.89088634" y3="1.89557454" z3="9.7099768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51919073" y3="1.24731905" z3="7.64598832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.42810083" y3="0.62146313" z3="7.56186065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.36651927" y3="1.72508483" z3="6.66470724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31858549" y3="0.34109019" z3="7.92599367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31515234" y3="-0.48505351" z3="7.18890831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41136863" y3="-0.13094007" z3="8.92456467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98933977" y3="1.0984422" z3="7.85937632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.85603883" y3="2.11727135" z3="7.17777126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30888679" y3="0.92159197" z3="8.726767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.858,2.144,5.1089;-1.1479,2.8623,4.3181;.1003,2.4878,5.5404;-1.6291,2.1983,5.8985;-.7285,.7319,4.5378;-.442,.0336,5.3427;.0975,.7087,3.8;-2.0011,.2198,3.8528;-1.8157,-.8056,3.4781;-2.1784,.8468,2.955;-3.2894,.217,4.6907;-4.1344,-.0094,4.0182;-3.4703,1.2189,5.125;-3.3807,-.8226,5.8138;-2.5668,-1.6666,8.0484;-3.5162,-2.232,8.0179;-2.4963,-1.2037,9.0569;-1.3983,-2.6607,7.9107;-1.4136,-3.3757,8.7613;-.4464,-2.099,7.9931;-1.4208,-3.4446,6.5985;-1.3544,-2.729,5.7586;-2.4095,-3.9237,6.4887;-.3185,-4.4984,6.4578;-.4941,-5.0728,5.5281;-.3938,-5.2293,7.2875;1.0992,-3.9253,6.4205;1.192,-3.1673,5.6213;1.3648,-3.4334,7.3724;1.8514,-4.7135,6.231;-4.2294,-1.7388,5.6895;-2.6225,-.6104,6.9815;-1.8116,.1233,6.9663;-6.742,2.3331,8.6978;-7.6355,2.9485,8.4637;-5.8697,3.0067,8.7406;-6.8909,1.8956,9.71;-6.5192,1.2473,7.646;-7.4281,.6215,7.5619;-6.3665,1.7251,6.6647;-5.3186,.3411,7.926;-5.3152,-.4851,7.1889;-5.4114,-.1309,8.9246;-3.9893,1.0984,7.8594;-3.856,2.1173,7.1778;-3.3089,.9216,8.7268;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721949451317</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005183141061 0.001009898441 0.025749332025 0.008514016162</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013452430 -0.002419004 0.000189124 0.000377800 0.000623766 0.000762247 0.001306327 0.001874422 0.002420034 0.002750651 0.003689438 0.004740272 0.005448443 0.005669242 0.007022601 0.007288536 0.007657686 0.007989677 0.008971962 0.009222275 0.011349187 0.014120078 0.015229763 0.018357372 0.019925955 0.021692579 0.024879797 0.026752605 0.032871191 0.033786071 0.034054069 0.034848514 0.038026919 0.040479173 0.043370764 0.044896300 0.046287850 0.049343391 0.049752457 0.050280163 0.051607961 0.052883694 0.052977285 0.054992522 0.058341424 0.058953311 0.061053483 0.062460390 0.069153777 0.071599575 0.073141724 0.074193358 0.076242988 0.077580910 0.078224102 0.079325319 0.081972929 0.089791976 0.089924470 0.095001240 0.096846179 0.099430285 0.103353833 0.104933082 0.109012201 0.111564494 0.113948288 0.116753935 0.122785121 0.130923679 0.134873820 0.138374380 0.142915820 0.147821310 0.153019875 0.154621176 0.166112055 0.171045015 0.172016634 0.174805168 0.182076740 0.195856053 0.196981325 0.211740498 0.215733867 0.225487658 0.232126296 0.243363666 0.256615948 0.262287204 0.314204763 0.322778659 0.353801000 0.404964423 0.418203950 0.452829315 0.502444360 0.537848892 0.566494925 0.598736340 0.634943186 0.670532789 0.686554813 0.745362400 0.748141348 0.750855743 0.759460354 0.770143383 0.771412166 0.786126637 0.788065939 0.799855733 0.807319517 0.815714507 0.820647160 0.826295161 0.828863798 0.850916874 0.858443302 0.864934413 0.872265307 0.884909154 0.898548495 0.899335742 0.906362001 0.911846839 0.923417270 0.930242628 0.954353275 0.989210485 1.364285069 1.500790013</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">94</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.84370584" y3="2.13387008" z3="5.11106548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.12760263" y3="2.85474727" z3="4.32098686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.11765545" y3="2.46919053" z3="5.54203406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.6135977" y3="2.19458662" z3="5.90108841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.72664147" y3="0.72079553" z3="4.53910986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44304928" y3="0.01939143" z3="5.34320023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09755893" y3="0.69196493" z3="3.79866709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.00544409" y3="0.2194174" z3="3.85682252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.82838709" y3="-0.80565964" z3="3.47710423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1825303" y3="0.85107601" z3="2.96221857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29011943" y3="0.22198493" z3="4.7002291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.13896896" y3="-0.00025306" z3="4.03120423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46388486" y3="1.22373539" z3="5.1375242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37896285" y3="-0.81887018" z3="5.82147609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56317959" y3="-1.66113526" z3="8.0560329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51218933" y3="-2.22656167" z3="8.02808465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.48897925" y3="-1.20046562" z3="9.06453616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39531639" y3="-2.65487441" z3="7.91089069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.40545821" y3="-3.37027495" z3="8.76082351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44447182" y3="-2.09227767" z3="7.98922353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42446691" y3="-3.43895378" z3="6.59897956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.36319513" y3="-2.72428317" z3="5.75831617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41341909" y3="-3.9185385" z3="6.49498783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32282702" y3="-4.49239709" z3="6.45300195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.50304121" y3="-5.06921432" z3="5.52640187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.39204295" y3="-5.22132783" z3="7.28499578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09315796" y3="-3.91739017" z3="6.40515145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18115654" y3="-3.16217694" z3="5.60249153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36305321" y3="-3.42116317" z3="7.35305472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84407313" y3="-4.70533185" z3="6.21458492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.22029102" y3="-1.74098493" z3="5.69449057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62351014" y3="-0.6022591" z3="6.99252944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81381157" y3="0.13318033" z3="6.97639878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75255214" y3="2.33405429" z3="8.68321438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.64448484" y3="2.93963706" z3="8.45042587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88285829" y3="3.01217656" z3="8.72550778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.89399187" y3="1.89575889" z3="9.68422747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52087269" y3="1.24045561" z3="7.63891315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.42731147" y3="0.61189721" z3="7.55218392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.36032114" y3="1.70964675" z3="6.65158339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3189602" y3="0.33698281" z3="7.93372351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.31188016" y3="-0.49744688" z3="7.20303623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.41465625" y3="-0.12802186" z3="8.93353771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98780629" y3="1.09320025" z3="7.86740583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.85367567" y3="2.11302056" z3="7.18677369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31215893" y3="0.91954784" z3="8.73964838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8437,2.1339,5.1111;-1.1276,2.8547,4.321;.1177,2.4692,5.542;-1.6136,2.1946,5.9011;-.7266,.7208,4.5391;-.443,.0194,5.3432;.0976,.692,3.7987;-2.0054,.2194,3.8568;-1.8284,-.8057,3.4771;-2.1825,.8511,2.9622;-3.2901,.222,4.7002;-4.139,-.0003,4.0312;-3.4639,1.2237,5.1375;-3.379,-.8189,5.8215;-2.5632,-1.6611,8.056;-3.5122,-2.2266,8.0281;-2.489,-1.2005,9.0645;-1.3953,-2.6549,7.9109;-1.4055,-3.3703,8.7608;-.4445,-2.0923,7.9892;-1.4245,-3.439,6.599;-1.3632,-2.7243,5.7583;-2.4134,-3.9185,6.495;-.3228,-4.4924,6.453;-.503,-5.0692,5.5264;-.392,-5.2213,7.285;1.0932,-3.9174,6.4052;1.1812,-3.1622,5.6025;1.3631,-3.4212,7.3531;1.8441,-4.7053,6.2146;-4.2203,-1.741,5.6945;-2.6235,-.6023,6.9925;-1.8138,.1332,6.9764;-6.7526,2.3341,8.6832;-7.6445,2.9396,8.4504;-5.8829,3.0122,8.7255;-6.894,1.8958,9.6842;-6.5209,1.2405,7.6389;-7.4273,.6119,7.5522;-6.3603,1.7096,6.6516;-5.319,.337,7.9337;-5.3119,-.4974,7.203;-5.4147,-.128,8.9335;-3.9878,1.0932,7.8674;-3.8537,2.113,7.1868;-3.3122,.9195,8.7396;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721957988908</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004828021477 0.000963177635 0.029708308851 0.008510398298</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013472034 -0.002176955 0.000162344 0.000359781 0.000623072 0.000759250 0.001306031 0.001882839 0.002429717 0.002751381 0.003690772 0.004750637 0.005474518 0.005672195 0.007025850 0.007312774 0.007690508 0.008049240 0.009036536 0.009226713 0.011350973 0.014137790 0.015228492 0.018359427 0.019935079 0.021695276 0.024884704 0.026768620 0.033024408 0.033786158 0.034055081 0.034848516 0.038026690 0.040483154 0.043377669 0.045024991 0.046287588 0.049354880 0.049752265 0.050280647 0.051611917 0.052883383 0.052988637 0.055070459 0.058343790 0.058953241 0.061119041 0.062475252 0.069214633 0.071626358 0.073204964 0.075470830 0.076253756 0.077700842 0.078322668 0.079349926 0.081977676 0.089821502 0.090477114 0.095168556 0.096889524 0.099456359 0.103392534 0.105033749 0.109015598 0.111564770 0.113948106 0.116754611 0.123404801 0.130937107 0.134882905 0.138375137 0.143079810 0.147906481 0.153049427 0.154696800 0.166116851 0.171051130 0.172082020 0.174805631 0.182079346 0.195872156 0.197045900 0.211741277 0.215737146 0.225491313 0.232131596 0.243358141 0.256687990 0.262328526 0.314216253 0.322778751 0.353804471 0.405335489 0.418310574 0.452833199 0.502446042 0.539771343 0.566513214 0.598737014 0.634945040 0.671084359 0.686555092 0.745386438 0.748141731 0.750855810 0.759460326 0.770195139 0.771718419 0.786136239 0.788066984 0.799857092 0.807341504 0.815739242 0.821669348 0.826313019 0.829575439 0.850921669 0.860461044 0.864935560 0.872265623 0.886554699 0.898583054 0.899363686 0.906386284 0.911854916 0.923430041 0.930481506 0.954386609 0.989324284 1.364375699 1.500793351</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">95</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.8271865" y3="2.1231641" z3="5.11247978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.10453951" y3="2.84929836" z3="4.32451113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.13804426" y3="2.44728081" z3="5.54363824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.59583359" y3="2.18958804" z3="5.90344518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.72524633" y3="0.71041678" z3="4.53679379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.44599326" y3="0.00468262" z3="5.33840207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09622721" y3="0.67556614" z3="3.79384229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01112465" y3="0.2224458" z3="3.85816728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.84459353" y3="-0.80278283" z3="3.47405233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.1876243" y3="0.85881433" z3="2.96686692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29106089" y3="0.2314322" z3="4.70880769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.14493147" y3="0.01515527" z3="4.04412531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45704567" y3="1.23301697" z3="5.14957624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37649319" y3="-0.81226244" z3="5.82752676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55833495" y3="-1.65393317" z3="8.06228629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50839882" y3="-2.21959378" z3="8.03994744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.47842692" y3="-1.19316256" z3="9.07086647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39162427" y3="-2.64854834" z3="7.91172768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.39719648" y3="-3.36269635" z3="8.76290884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.438102" y3="-2.08703602" z3="7.98266336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42829357" y3="-3.43538962" z3="6.6014608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.3715354" y3="-2.72232623" z3="5.75910967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41809181" y3="-3.914749" z3="6.50358755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32669196" y3="-4.48843722" z3="6.451896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51262725" y3="-5.06761118" z3="5.52755335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38984407" y3="-5.21563998" z3="7.28579953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08923556" y3="-3.91344567" z3="6.39303394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17006122" y3="-3.16003648" z3="5.58783266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36832048" y3="-3.41500445" z3="7.3386831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83961434" y3="-4.70177753" z3="6.1969192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.21163324" y3="-1.73872491" z3="5.69763374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6245772" y3="-0.59268586" z3="7.00033978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81506152" y3="0.14241095" z3="6.98341314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75842535" y3="2.3250193" z3="8.66942203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.65305662" y3="2.93152233" z3="8.42071756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89091866" y3="3.00545219" z3="8.71324961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.91384054" y3="1.89731445" z3="9.68336898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.5199543" y3="1.23012389" z3="7.63275182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.42552416" y3="0.60062958" z3="7.54502135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.35732864" y3="1.69759697" z3="6.64829039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31987015" y3="0.33198541" z3="7.93565118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30879866" y3="-0.50498888" z3="7.21023943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42136578" y3="-0.12541775" z3="8.94044088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98843238" y3="1.08992182" z3="7.87299163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.85835099" y3="2.11528719" z3="7.196633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3174933" y3="0.91858095" z3="8.7492128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8272,2.1232,5.1125;-1.1045,2.8493,4.3245;.138,2.4473,5.5436;-1.5958,2.1896,5.9034;-.7252,.7104,4.5368;-.446,.0047,5.3384;.0962,.6756,3.7938;-2.0111,.2224,3.8582;-1.8446,-.8028,3.4741;-2.1876,.8588,2.9669;-3.2911,.2314,4.7088;-4.1449,.0152,4.0441;-3.457,1.233,5.1496;-3.3765,-.8123,5.8275;-2.5583,-1.6539,8.0623;-3.5084,-2.2196,8.0399;-2.4784,-1.1932,9.0709;-1.3916,-2.6485,7.9117;-1.3972,-3.3627,8.7629;-.4381,-2.087,7.9827;-1.4283,-3.4354,6.6015;-1.3715,-2.7223,5.7591;-2.4181,-3.9147,6.5036;-.3267,-4.4884,6.4519;-.5126,-5.0676,5.5276;-.3898,-5.2156,7.2858;1.0892,-3.9134,6.393;1.1701,-3.16,5.5878;1.3683,-3.415,7.3387;1.8396,-4.7018,6.1969;-4.2116,-1.7387,5.6976;-2.6246,-.5927,7.0003;-1.8151,.1424,6.9834;-6.7584,2.325,8.6694;-7.6531,2.9315,8.4207;-5.8909,3.0055,8.7132;-6.9138,1.8973,9.6834;-6.52,1.2301,7.6328;-7.4255,.6006,7.545;-6.3573,1.6976,6.6483;-5.3199,.332,7.9357;-5.3088,-.505,7.2102;-5.4214,-.1254,8.9404;-3.9884,1.0899,7.873;-3.8584,2.1153,7.1966;-3.3175,.9186,8.7492;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721971471522</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004445994607 0.000893503483 0.025560890371 0.008515271308</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013465201 -0.001684081 0.000131348 0.000350701 0.000626002 0.000759867 0.001306196 0.001887160 0.002429845 0.002758421 0.003703060 0.004769982 0.005514282 0.005719141 0.007027855 0.007320554 0.007694330 0.008047647 0.009076769 0.009234749 0.011350599 0.014158150 0.015228507 0.018361570 0.019935825 0.021697878 0.024886303 0.026788445 0.033163013 0.033786654 0.034067973 0.034857831 0.038029235 0.040486741 0.043378421 0.045090924 0.046289127 0.049361403 0.049753429 0.050288103 0.051610887 0.052882871 0.052994351 0.055128761 0.058343827 0.058952385 0.061137712 0.062473448 0.069247337 0.071624881 0.073209229 0.076169576 0.076448946 0.077880788 0.078458638 0.079423509 0.081996420 0.089823796 0.090810425 0.095317282 0.096932489 0.099474181 0.103416313 0.105058223 0.109017212 0.111569737 0.113949926 0.116754696 0.124035008 0.130944454 0.134898826 0.138375329 0.143346267 0.147949195 0.153077179 0.154709196 0.166129726 0.171057097 0.172133831 0.174808082 0.182087855 0.195874188 0.197077662 0.211740701 0.215737075 0.225532565 0.232139656 0.243369215 0.256727404 0.262430891 0.314226882 0.322779056 0.353806527 0.405389007 0.418390827 0.452872081 0.502445780 0.541343317 0.566515943 0.598741239 0.634951400 0.672217052 0.686555421 0.745419284 0.748142054 0.750855596 0.759460406 0.770237189 0.771863680 0.786137697 0.788067473 0.799861486 0.807376864 0.815757038 0.822336501 0.826318859 0.830475457 0.850935648 0.861289980 0.865015513 0.872265959 0.888182505 0.898597052 0.899371778 0.906401315 0.911856188 0.923466556 0.930861090 0.954399539 0.989329672 1.364835258 1.500817215</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">96</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.80934603" y3="2.11095061" z3="5.11303071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.07897861" y3="2.84306995" z3="4.32778853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.16001764" y3="2.42239826" z3="5.54472124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.57666627" y3="2.18307958" z3="5.90471673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.72447362" y3="0.69900366" z3="4.5324696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.4515547" y3="-0.01238894" z3="5.33107434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.09454724" y3="0.65742072" z3="3.7874794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.01751207" y3="0.22762789" z3="3.85636503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.86223088" y3="-0.7966596" z3="3.46495495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.19311452" y3="0.8714269" z3="2.97012777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29176431" y3="0.24237491" z3="4.71536021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.15169575" y3="0.03333483" z3="4.05589807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44871995" y3="1.2432815" z3="5.16073911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37403146" y3="-0.80478676" z3="5.83101581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55505057" y3="-1.64802136" z3="8.06454513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50361397" y3="-2.21448745" z3="8.04280502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.47395283" y3="-1.18920614" z3="9.07331521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38795928" y3="-2.64096676" z3="7.91024588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38947455" y3="-3.35310686" z3="8.76317182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43672465" y3="-2.07759834" z3="7.97717086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42932236" y3="-3.4310331" z3="6.60224853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.37625423" y3="-2.72116841" z3="5.75686161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41914225" y3="-3.91128597" z3="6.51010292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32872032" y3="-4.48521274" z3="6.45059131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.5196405" y3="-5.06768979" z3="5.52893176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38897488" y3="-5.20927933" z3="7.28735863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08688399" y3="-3.91094166" z3="6.38488386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16558028" y3="-3.15858194" z3="5.57939115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36595999" y3="-3.41200431" z3="7.32791849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83615096" y3="-4.69962094" z3="6.18910946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2051559" y3="-1.73472145" z3="5.69820507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62429607" y3="-0.58508663" z3="7.00526989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81714" y3="0.15350006" z3="6.9900307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77363154" y3="2.32462533" z3="8.65957972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.66660297" y3="2.92318666" z3="8.40870927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90797576" y3="3.00655284" z3="8.70493864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.92723708" y3="1.89751218" z3="9.66632179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52211996" y3="1.22104039" z3="7.62955328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.42389986" y3="0.58587166" z3="7.53989505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.3542194" y3="1.68101738" z3="6.63972076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31898242" y3="0.32739015" z3="7.94698892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.30530863" y3="-0.51701132" z3="7.22863345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42130053" y3="-0.1231401" z3="8.95263159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98935945" y3="1.08854296" z3="7.88056669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.85883658" y3="2.11216493" z3="7.20493583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31812417" y3="0.91908278" z3="8.75751443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.8093,2.111,5.113;-1.079,2.8431,4.3278;.16,2.4224,5.5447;-1.5767,2.1831,5.9047;-.7245,.699,4.5325;-.4516,-.0124,5.3311;.0945,.6574,3.7875;-2.0175,.2276,3.8564;-1.8622,-.7967,3.465;-2.1931,.8714,2.9701;-3.2918,.2424,4.7154;-4.1517,.0333,4.0559;-3.4487,1.2433,5.1607;-3.374,-.8048,5.831;-2.5551,-1.648,8.0645;-3.5036,-2.2145,8.0428;-2.474,-1.1892,9.0733;-1.388,-2.641,7.9102;-1.3895,-3.3531,8.7632;-.4367,-2.0776,7.9772;-1.4293,-3.431,6.6022;-1.3763,-2.7212,5.7569;-2.4191,-3.9113,6.5101;-.3287,-4.4852,6.4506;-.5196,-5.0677,5.5289;-.389,-5.2093,7.2874;1.0869,-3.9109,6.3849;1.1656,-3.1586,5.5794;1.366,-3.412,7.3279;1.8362,-4.6996,6.1891;-4.2052,-1.7347,5.6982;-2.6243,-.5851,7.0053;-1.8171,.1535,6.99;-6.7736,2.3246,8.6596;-7.6666,2.9232,8.4087;-5.908,3.0066,8.7049;-6.9272,1.8975,9.6663;-6.5221,1.221,7.6296;-7.4239,.5859,7.5399;-6.3542,1.681,6.6397;-5.319,.3274,7.947;-5.3053,-.517,7.2286;-5.4213,-.1231,8.9526;-3.9894,1.0885,7.8806;-3.8588,2.1122,7.2049;-3.3181,.9191,8.7575;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721981161455</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004853707902 0.000784618946 0.027192241796 0.008509310542</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013435301 -0.001271009 0.000112170 0.000339799 0.000624707 0.000765933 0.001306452 0.001893584 0.002430104 0.002763838 0.003699444 0.004761830 0.005523111 0.005739604 0.007039176 0.007321867 0.007698612 0.008053143 0.009104708 0.009265903 0.011351410 0.014201187 0.015240176 0.018383695 0.019935805 0.021705173 0.024886160 0.026806008 0.033219579 0.033789152 0.034149702 0.034884209 0.038051328 0.040489256 0.043379958 0.045107594 0.046293667 0.049364935 0.049754000 0.050294658 0.051610292 0.052884873 0.052997277 0.055176288 0.058342834 0.058951810 0.061142400 0.062472980 0.069282854 0.071646030 0.073211739 0.076211937 0.076743343 0.077970023 0.078685142 0.079751323 0.082029257 0.089839614 0.091176995 0.095402927 0.096955690 0.099480977 0.103435116 0.105059266 0.109016722 0.111571329 0.113958782 0.116754752 0.124770096 0.130949294 0.134903015 0.138374953 0.143562598 0.147967965 0.153076881 0.154709975 0.166134363 0.171057369 0.172141404 0.174821215 0.182096404 0.195873546 0.197073917 0.211734064 0.215755273 0.225615107 0.232146570 0.243364702 0.256732354 0.262461653 0.314239263 0.322789451 0.353806263 0.405387918 0.418445394 0.452956096 0.502447855 0.542230786 0.566565903 0.598760244 0.634966656 0.672687543 0.686556299 0.745455975 0.748145126 0.750855319 0.759460519 0.770289468 0.771941035 0.786147023 0.788068546 0.799861609 0.807407000 0.815777131 0.822755209 0.826320742 0.830597524 0.850955844 0.861524081 0.865160830 0.872276565 0.890174065 0.898672887 0.899382605 0.906406851 0.911856423 0.923494749 0.930955322 0.954436211 0.989330314 1.366068292 1.500818423</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">97</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.79211473" y3="2.09893649" z3="5.1138113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05178637" y3="2.83795511" z3="4.33202116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.18080383" y3="2.39582057" z3="5.54735099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.55841546" y3="2.17753456" z3="5.90566903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.72523925" y3="0.68869276" z3="4.52669442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.45551681" y3="-0.02929688" z3="5.32110481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.08970899" y3="0.64206224" z3="3.77687314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.02697837" y3="0.23420663" z3="3.85501808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.88360254" y3="-0.7887138" z3="3.45547759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.20201576" y3="0.88589643" z3="2.97437062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29559372" y3="0.2543743" z3="4.72209259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.16055912" y3="0.05306588" z3="4.06722751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44323383" y3="1.2546781" z3="5.17204023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37553005" y3="-0.79692333" z3="5.83382816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55178298" y3="-1.64268707" z3="8.06611782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50108009" y3="-2.20961653" z3="8.04703042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46855992" y3="-1.18364349" z3="9.07489934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38486344" y3="-2.63543289" z3="7.90938264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.38180486" y3="-3.34608246" z3="8.76363289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43247791" y3="-2.07140101" z3="7.97036349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43053202" y3="-3.42821279" z3="6.60302652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.37867045" y3="-2.71977919" z3="5.75688206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42072383" y3="-3.90768498" z3="6.51386647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33103053" y3="-4.48302586" z3="6.45316779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52219276" y3="-5.06854592" z3="5.53476543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38926726" y3="-5.20404998" z3="7.29254374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08429632" y3="-3.90860584" z3="6.38032955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16073526" y3="-3.1623058" z3="5.56776547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37051276" y3="-3.40132676" z3="7.31973978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83251729" y3="-4.69876302" z3="6.18636675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.20378765" y3="-1.72852013" z3="5.69882755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62355988" y3="-0.57830177" z3="7.00791963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.81710112" y3="0.16006785" z3="6.99248991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77988362" y3="2.31445697" z3="8.64818209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.67622602" y3="2.91091499" z3="8.38366945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91779295" y3="3.00244093" z3="8.69468846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.94192215" y3="1.89427664" z3="9.66107824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52180295" y3="1.2114662" z3="7.62544803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.42167916" y3="0.57394222" z3="7.53331455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.35058635" y3="1.66923616" z3="6.63724766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31870924" y3="0.32451697" z3="7.95181486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29692672" y3="-0.52142802" z3="7.23792534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.42791109" y3="-0.11838161" z3="8.96262791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98885122" y3="1.08659794" z3="7.89091691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.86403307" y3="2.11796144" z3="7.22107936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31819801" y3="0.91408399" z3="8.76719851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7921,2.0989,5.1138;-1.0518,2.838,4.332;.1808,2.3958,5.5474;-1.5584,2.1775,5.9057;-.7252,.6887,4.5267;-.4555,-.0293,5.3211;.0897,.6421,3.7769;-2.027,.2342,3.855;-1.8836,-.7887,3.4555;-2.202,.8859,2.9744;-3.2956,.2544,4.7221;-4.1606,.0531,4.0672;-3.4432,1.2547,5.172;-3.3755,-.7969,5.8338;-2.5518,-1.6427,8.0661;-3.5011,-2.2096,8.047;-2.4686,-1.1836,9.0749;-1.3849,-2.6354,7.9094;-1.3818,-3.3461,8.7636;-.4325,-2.0714,7.9704;-1.4305,-3.4282,6.603;-1.3787,-2.7198,5.7569;-2.4207,-3.9077,6.5139;-.331,-4.483,6.4532;-.5222,-5.0685,5.5348;-.3893,-5.204,7.2925;1.0843,-3.9086,6.3803;1.1607,-3.1623,5.5678;1.3705,-3.4013,7.3197;1.8325,-4.6988,6.1864;-4.2038,-1.7285,5.6988;-2.6236,-.5783,7.0079;-1.8171,.1601,6.9925;-6.7799,2.3145,8.6482;-7.6762,2.9109,8.3837;-5.9178,3.0024,8.6947;-6.9419,1.8943,9.6611;-6.5218,1.2115,7.6254;-7.4217,.5739,7.5333;-6.3506,1.6692,6.6372;-5.3187,.3245,7.9518;-5.2969,-.5214,7.2379;-5.4279,-.1184,8.9626;-3.9889,1.0866,7.8909;-3.864,2.118,7.2211;-3.3182,.9141,8.7672;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721983326956</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004896603567 0.000810001047 0.027089606381 0.008516753145</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013443833 -0.001297991 0.000111558 0.000334767 0.000622603 0.000763279 0.001306654 0.001908096 0.002430937 0.002779232 0.003698256 0.004757833 0.005538375 0.005758112 0.007057633 0.007321980 0.007696691 0.008088175 0.009098499 0.009289474 0.011355846 0.014229313 0.015241756 0.018387547 0.019936401 0.021718890 0.024887353 0.026824837 0.033241909 0.033797305 0.034317448 0.034942372 0.038147628 0.040519972 0.043384665 0.045126655 0.046302358 0.049369480 0.049753982 0.050303956 0.051609953 0.052889349 0.052997767 0.055197578 0.058346702 0.058952854 0.061139978 0.062481088 0.069292065 0.071668770 0.073211250 0.076213690 0.076856882 0.078009856 0.078716957 0.080217795 0.082089557 0.089885544 0.091398742 0.095426899 0.096958817 0.099485044 0.103450729 0.105073135 0.109016497 0.111575932 0.113980978 0.116755939 0.125241208 0.130951089 0.134911226 0.138376495 0.143806171 0.147967895 0.153076029 0.154714168 0.166136417 0.171057501 0.172143013 0.174822972 0.182095170 0.195872821 0.197073678 0.211741312 0.215750448 0.225751351 0.232196218 0.243369498 0.256725714 0.262692378 0.314259453 0.322795096 0.353805977 0.405411417 0.418492260 0.453062104 0.502471924 0.542534842 0.566668575 0.598807852 0.634968629 0.673134475 0.686556534 0.745513297 0.748145383 0.750856137 0.759463472 0.770378994 0.771995797 0.786212139 0.788073048 0.799861783 0.807421984 0.815780300 0.822981555 0.826327355 0.830635623 0.850963762 0.861521166 0.865327017 0.872278581 0.891938190 0.898716403 0.899382539 0.906414715 0.911859758 0.923518101 0.931036430 0.954438357 0.989407104 1.367556483 1.500846248</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">98</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.77448878" y3="2.08653451" z3="5.11441536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.02549327" y3="2.83276907" z3="4.33627925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.20249122" y3="2.36873097" z3="5.54903172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.53909129" y3="2.17084919" z3="5.90739618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.72621643" y3="0.67818521" z3="4.52112144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.4636392" y3="-0.04599378" z3="5.31172156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.08591994" y3="0.6251279" z3="3.76951683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.03505026" y3="0.2414097" z3="3.85234657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.90363546" y3="-0.7799556" z3="3.4450553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.20909363" y3="0.9011342" z3="2.97746935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.29756373" y3="0.26600972" z3="4.72818348">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <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="-0.5290148" y3="-5.06740364" z3="5.53438672">
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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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.623392" y3="-0.57254491" z3="7.01059516">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82014228" y3="0.17050417" z3="6.9976346">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.95832661" y3="1.89816456" z3="9.64840187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.34602927" y3="1.65042049" z3="6.62949088">
                           <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="-5.2959778" y3="-0.53677733" z3="7.2572717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.99196726" y3="1.08681241" z3="7.89849584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.86547622" y3="2.11625565" z3="7.23159784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32009544" y3="0.91240794" z3="8.77419037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7745,2.0865,5.1144;-1.0255,2.8328,4.3363;.2025,2.3687,5.549;-1.5391,2.1708,5.9074;-.7262,.6782,4.5211;-.4636,-.046,5.3117;.0859,.6251,3.7695;-2.0351,.2414,3.8523;-1.9036,-.78,3.4451;-2.2091,.9011,2.9775;-3.2976,.266,4.7282;-4.1687,.0714,4.0789;-3.437,1.2654,5.1821;-3.3738,-.7893,5.8369;-2.5491,-1.6372,8.0675;-3.4971,-2.2054,8.049;-2.465,-1.1792,9.0766;-1.3814,-2.6283,7.9085;-1.3754,-3.3374,8.7636;-.4306,-2.0628,7.9662;-1.4312,-3.4237,6.6041;-1.3841,-2.7178,5.7545;-2.422,-3.9043,6.5208;-.3314,-4.4788,6.4516;-.529,-5.0674,5.5344;-.3869,-5.1975,7.2936;1.084,-3.9058,6.375;1.1594,-3.1601,5.5633;1.366,-3.3998,7.3125;1.8321,-4.6968,6.1827;-4.1995,-1.7231,5.6989;-2.6234,-.5725,7.0106;-1.8201,.1705,6.9976;-6.7906,2.3138,8.6362;-7.6823,2.9065,8.3674;-5.9279,2.9981,8.6846;-6.9583,1.8982,9.6484;-6.5218,1.2,7.6221;-7.4188,.5592,7.5304;-6.346,1.6504,6.6295;-5.3184,.3181,7.9623;-5.296,-.5368,7.2573;-5.4262,-.1174,8.974;-3.992,1.0868,7.8985;-3.8655,2.1163,7.2316;-3.3201,.9124,8.7742;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721978627601</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005196549257 0.000815809414 0.028807665679 0.008511205740</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013450825 -0.001495871 0.000131590 0.000339011 0.000631069 0.000763749 0.001328929 0.001918337 0.002431730 0.002790261 0.003696643 0.004755932 0.005544328 0.005750469 0.007064781 0.007321922 0.007697907 0.008147906 0.009107240 0.009313816 0.011361218 0.014242853 0.015250893 0.018393562 0.019936701 0.021745235 0.024895002 0.026844343 0.033241809 0.033806421 0.034510001 0.035056821 0.038407558 0.040684311 0.043396209 0.045147023 0.046308136 0.049375853 0.049754703 0.050307939 0.051610593 0.052903593 0.052997727 0.055223589 0.058345095 0.058954299 0.061138798 0.062486282 0.069294065 0.071686967 0.073210910 0.076213651 0.076886497 0.078014938 0.078727703 0.080661889 0.082203254 0.089992059 0.091751780 0.095430061 0.096958526 0.099485934 0.103458803 0.105158925 0.109019431 0.111578082 0.114012695 0.116756371 0.125593080 0.130951562 0.134911551 0.138378701 0.143989626 0.147965308 0.153076775 0.154734194 0.166136758 0.171058503 0.172173692 0.174826390 0.182094264 0.195885578 0.197070651 0.211785417 0.215755740 0.225886379 0.232345686 0.243364778 0.256718031 0.262857721 0.314287862 0.322812732 0.353810676 0.405499647 0.418587500 0.453254070 0.502541297 0.542592362 0.566831152 0.598886204 0.634970588 0.673335711 0.686557063 0.745573245 0.748148462 0.750857097 0.759464692 0.770504271 0.772024179 0.786364623 0.788080831 0.799863574 0.807452544 0.815780485 0.823056888 0.826346067 0.830641712 0.850964168 0.861655630 0.865486595 0.872286015 0.893612829 0.898814916 0.899389401 0.906425271 0.911869374 0.923524153 0.931033054 0.954521248 0.989489445 1.369338240 1.500855243</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">99</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.75907158" y3="2.07458431" z3="5.11222561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.00219637" y3="2.82482575" z3="4.33584015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22158878" y3="2.34480245" z3="5.54577637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.52129617" y3="2.16610896" z3="5.90649765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.72811179" y3="0.66707826" z3="4.51642091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.46995547" y3="-0.06142704" z3="5.30475459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.08036695" y3="0.60706547" z3="3.76094876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.04434536" y3="0.24556391" z3="3.85252131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.92412034" y3="-0.77439266" z3="3.4386741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.21761266" y3="0.911727" z3="2.98242288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.30115192" y3="0.27589215" z3="4.73614949">
                           <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="-3.43094077" y3="1.27468127" z3="5.19454527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37591933" y3="-0.78291105" z3="5.8411844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54677565" y3="-1.63402938" z3="8.07028331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4947231" y3="-2.20285147" z3="8.05304192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46141726" y3="-1.17722955" z3="9.07972177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3788503" y3="-2.62393815" z3="7.90736623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.3684706" y3="-3.33331552" z3="8.76264612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42798902" y3="-2.05734335" z3="7.96171867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43124924" y3="-3.41828211" z3="6.6026354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.38273337" y3="-2.7113376" z3="5.75560202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42148428" y3="-3.89696501" z3="6.51834584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33370067" y3="-4.47458744" z3="6.45041606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52777714" y3="-5.06107009" z3="5.53430357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38965453" y3="-5.19383072" z3="7.29072595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08169567" y3="-3.90231983" z3="6.37117424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.155851" y3="-3.15896856" z3="5.55605079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37258337" y3="-3.39196493" z3="7.30821017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82908489" y3="-4.69382986" z3="6.17704803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.19906" y3="-1.71834042" z3="5.7013445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62403186" y3="-0.56643741" z3="7.01587295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82065324" y3="0.17536632" z3="7.00243538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79743524" y3="2.30786553" z3="8.62309404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.69222813" y3="2.89763076" z3="8.33858727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93786327" y3="2.99906327" z3="8.672652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.96957104" y3="1.89805724" z3="9.63599067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.52137709" y3="1.19326253" z3="7.61716646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.41697333" y3="0.549703" z3="7.52114301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.33882229" y3="1.63865049" z3="6.62484538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31836927" y3="0.31530451" z3="7.97198356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28563243" y3="-0.54096363" z3="7.27165468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.43933294" y3="-0.11101745" z3="8.98923708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98985429" y3="1.08005351" z3="7.91311051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.86906811" y3="2.11741927" z3="7.25168166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31831087" y3="0.90401892" z3="8.78830521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7591,2.0746,5.1122;-1.0022,2.8248,4.3358;.2216,2.3448,5.5458;-1.5213,2.1661,5.9065;-.7281,.6671,4.5164;-.47,-.0614,5.3048;.0804,.6071,3.7609;-2.0443,.2456,3.8525;-1.9241,-.7744,3.4387;-2.2176,.9117,2.9824;-3.3012,.2759,4.7361;-4.177,.0891,4.0915;-3.4309,1.2747,5.1945;-3.3759,-.7829,5.8412;-2.5468,-1.634,8.0703;-3.4947,-2.2029,8.053;-2.4614,-1.1772,9.0797;-1.3789,-2.6239,7.9074;-1.3685,-3.3333,8.7626;-.428,-2.0573,7.9617;-1.4312,-3.4183,6.6026;-1.3827,-2.7113,5.7556;-2.4215,-3.897,6.5183;-.3337,-4.4746,6.4504;-.5278,-5.0611,5.5343;-.3897,-5.1938,7.2907;1.0817,-3.9023,6.3712;1.1559,-3.159,5.5561;1.3726,-3.392,7.3082;1.8291,-4.6938,6.177;-4.1991,-1.7183,5.7013;-2.624,-.5664,7.0159;-1.8207,.1754,7.0024;-6.7974,2.3079,8.6231;-7.6922,2.8976,8.3386;-5.9379,2.9991,8.6727;-6.9696,1.8981,9.636;-6.5214,1.1933,7.6172;-7.417,.5497,7.5211;-6.3388,1.6387,6.6248;-5.3184,.3153,7.972;-5.2856,-.541,7.2717;-5.4393,-.111,8.9892;-3.9899,1.0801,7.9131;-3.8691,2.1174,7.2517;-3.3183,.904,8.7883;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721969547436</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004847656205 0.000897440855 0.023389126585 0.008516216769</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013582282 -0.001757603 0.000154872 0.000359042 0.000625798 0.000766977 0.001334541 0.001917867 0.002432337 0.002791449 0.003696413 0.004756433 0.005549528 0.005786545 0.007064125 0.007321972 0.007699080 0.008195384 0.009153794 0.009329589 0.011365099 0.014240034 0.015244799 0.018391209 0.019936447 0.021776738 0.024904367 0.026862378 0.033240552 0.033814654 0.034614975 0.035283063 0.038788402 0.041123172 0.043409989 0.045174548 0.046316864 0.049380899 0.049755219 0.050313046 0.051612665 0.052918815 0.052997475 0.055234170 0.058344712 0.058959263 0.061139462 0.062498327 0.069296517 0.071686735 0.073210487 0.076212317 0.076885343 0.078014564 0.078726035 0.080978994 0.082389425 0.090136563 0.092133789 0.095429857 0.096961955 0.099487507 0.103461082 0.105332408 0.109021642 0.111583100 0.114044673 0.116757943 0.125729094 0.130951826 0.134915365 0.138379138 0.144153354 0.147962538 0.153078609 0.154765470 0.166152414 0.171074054 0.172241826 0.174831454 0.182093908 0.195885030 0.197070258 0.211917909 0.215751948 0.225945801 0.232605220 0.243369294 0.256715492 0.263426724 0.314317512 0.322819071 0.353817636 0.405560621 0.418774082 0.453500899 0.502765428 0.542595196 0.566975109 0.599050124 0.634971460 0.673402289 0.686557563 0.745648557 0.748148336 0.750873346 0.759465570 0.770737941 0.772121179 0.786607865 0.788101744 0.799864728 0.807513238 0.815790122 0.823063630 0.826377667 0.830697281 0.850987144 0.862023651 0.865542881 0.872289484 0.895364998 0.898944363 0.899415666 0.906463077 0.911905439 0.923527427 0.931037289 0.954712380 0.989615761 1.370809259 1.500935476</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">100</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.74575989" y3="2.06218501" z3="5.11283693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.98289518" y3="2.81569821" z3="4.33773377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23820131" y3="2.3218826" z3="5.54490187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.5053359" y3="2.16048143" z3="5.90881004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.73005694" y3="0.65513311" z3="4.51542659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.47547958" y3="-0.07651453" z3="5.3022538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.07499439" y3="0.58866611" z3="3.75677814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.05269781" y3="0.24678236" z3="3.85615752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.9431869" y3="-0.77283669" z3="3.43873777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.22463014" y3="0.91718736" z3="2.98919372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.30443469" y3="0.28386369" z3="4.74663101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.18544161" y3="0.10342621" z3="4.10676131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42564927" y3="1.28207709" z3="5.2079574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37666163" y3="-0.77770734" z3="5.84911567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54412723" y3="-1.63042383" z3="8.0759352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.49094862" y3="-2.20135902" z3="8.06120009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45600753" y3="-1.1759598" z3="9.08644087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37465687" y3="-2.61740039" z3="7.90670102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.36064413" y3="-3.328501" z3="8.76008865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42518865" y3="-2.04914239" z3="7.95914524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43096943" y3="-3.41056607" z3="6.60105168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.38687533" y3="-2.70375101" z3="5.75208564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42328723" y3="-3.88956976" z3="6.52187424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33328802" y3="-4.46694767" z3="6.44338698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53635454" y3="-5.05606128" z3="5.52687035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38666081" y3="-5.18512516" z3="7.28631376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08220852" y3="-3.89475439" z3="6.36133975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15638261" y3="-3.15154081" z3="5.54706529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36568141" y3="-3.385855" z3="7.29626044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82880411" y3="-4.68649354" z3="6.17087965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.19495979" y3="-1.7164926" z3="5.70576571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.62724329" y3="-0.56079302" z3="7.02440874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8253562" y3="0.18356066" z3="7.01097041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80237684" y3="2.30912157" z3="8.60511354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.6895532" y3="2.89853178" z3="8.31519814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93944826" y3="2.99262576" z3="8.65832522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.98795562" y3="1.90654593" z3="9.62134193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51814576" y3="1.18389349" z3="7.60961634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.41352992" y3="0.54207029" z3="7.51269158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.3280346" y3="1.62225437" z3="6.61463647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32013832" y3="0.30892113" z3="7.97822139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28932159" y3="-0.55582522" z3="7.28740604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.44131305" y3="-0.11003636" z3="8.99519972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9915446" y3="1.07724822" z3="7.92189987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.86504391" y3="2.11524209" z3="7.26626693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32503831" y3="0.89671465" z3="8.80089184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7458,2.0622,5.1128;-.9829,2.8157,4.3377;.2382,2.3219,5.5449;-1.5053,2.1605,5.9088;-.7301,.6551,4.5154;-.4755,-.0765,5.3023;.075,.5887,3.7568;-2.0527,.2468,3.8562;-1.9432,-.7728,3.4387;-2.2246,.9172,2.9892;-3.3044,.2839,4.7466;-4.1854,.1034,4.1068;-3.4256,1.2821,5.208;-3.3767,-.7777,5.8491;-2.5441,-1.6304,8.0759;-3.4909,-2.2014,8.0612;-2.456,-1.176,9.0864;-1.3747,-2.6174,7.9067;-1.3606,-3.3285,8.7601;-.4252,-2.0491,7.9591;-1.431,-3.4106,6.6011;-1.3869,-2.7038,5.7521;-2.4233,-3.8896,6.5219;-.3333,-4.4669,6.4434;-.5364,-5.0561,5.5269;-.3867,-5.1851,7.2863;1.0822,-3.8948,6.3613;1.1564,-3.1515,5.5471;1.3657,-3.3859,7.2963;1.8288,-4.6865,6.1709;-4.195,-1.7165,5.7058;-2.6272,-.5608,7.0244;-1.8254,.1836,7.011;-6.8024,2.3091,8.6051;-7.6896,2.8985,8.3152;-5.9394,2.9926,8.6583;-6.988,1.9065,9.6213;-6.5181,1.1839,7.6096;-7.4135,.5421,7.5127;-6.328,1.6223,6.6146;-5.3201,.3089,7.9782;-5.2893,-.5558,7.2874;-5.4413,-.11,8.9952;-3.9915,1.0772,7.9219;-3.865,2.1152,7.2663;-3.325,.8967,8.8009;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721966163738</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003580786254 0.000834335840 0.035378320125 0.008514873683</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013731995 -0.001777438 0.000216644 0.000354601 0.000632598 0.000773498 0.001350570 0.001922947 0.002434434 0.002792462 0.003706716 0.004762979 0.005548427 0.005855741 0.007071371 0.007329495 0.007698947 0.008187891 0.009237768 0.009333975 0.011364160 0.014247379 0.015246565 0.018393123 0.019935865 0.021807264 0.024916047 0.026870276 0.033239688 0.033821776 0.034659860 0.035534629 0.039108735 0.041696468 0.043429351 0.045185877 0.046328956 0.049388050 0.049755713 0.050312244 0.051611924 0.052930224 0.053001664 0.055241841 0.058343609 0.058968213 0.061138496 0.062500025 0.069292948 0.071682449 0.073210071 0.076212200 0.076886291 0.078016714 0.078725610 0.081127841 0.082554852 0.090283954 0.092488969 0.095440085 0.096970745 0.099504887 0.103461582 0.105635689 0.109025438 0.111591040 0.114077243 0.116758600 0.125777548 0.130952374 0.134916506 0.138379078 0.144251171 0.147959784 0.153103580 0.154801644 0.166182523 0.171097639 0.172316346 0.174859968 0.182096743 0.195899931 0.197074014 0.212008198 0.215748973 0.225988686 0.233017416 0.243378624 0.256712753 0.263932884 0.314387180 0.322818812 0.353852604 0.405677329 0.419058432 0.453833167 0.503166707 0.542697870 0.567143464 0.599346608 0.634983297 0.673464487 0.686562307 0.745706668 0.748148534 0.750889572 0.759465927 0.770905059 0.772136668 0.786858380 0.788118868 0.799866012 0.807667646 0.815792210 0.823075770 0.826406569 0.830744830 0.851025239 0.862694165 0.865587595 0.872290825 0.896599178 0.899165111 0.899481343 0.906487927 0.911922348 0.923527041 0.931037666 0.955349674 0.989659213 1.371811396 1.500946128</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">101</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.73786697" y3="2.05199111" z3="5.11262979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97348523" y3="2.80608067" z3="4.33762679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.24940043" y3="2.30608095" z3="5.54049122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49383489" y3="2.15547211" z3="5.91158665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.73289194" y3="0.64440154" z3="4.51666437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.48180972" y3="-0.08778314" z3="5.30368437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.06993342" y3="0.57168837" z3="3.75675036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.05945727" y3="0.24393358" z3="3.86143244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.95737187" y3="-0.77618562" z3="3.44388323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.23042021" y3="0.91515285" z3="2.99504374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.30752274" y3="0.28776832" z3="4.75675267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.19193607" y3="0.11243234" z3="4.12045607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42152891" y3="1.28592075" z3="5.22011736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.37945766" y3="-0.77453932" z3="5.85782326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54236985" y3="-1.63076665" z3="8.081855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48794707" y3="-2.20303588" z3="8.06762573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45191905" y3="-1.17976182" z3="9.09332014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37235872" y3="-2.615809" z3="7.90509911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.35461243" y3="-3.32966637" z3="8.75638189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42269553" y3="-2.0467786" z3="7.9565373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43055668" y3="-3.40395067" z3="6.59668273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.38603532" y3="-2.69357509" z3="5.75193672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42063961" y3="-3.88272191" z3="6.51446301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33376648" y3="-4.45960241" z3="6.43463769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53077534" y3="-5.04047063" z3="5.51616951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.38689185" y3="-5.18367029" z3="7.27078784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08185302" y3="-3.88876882" z3="6.35410307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15460652" y3="-3.1423831" z3="5.54205643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37576781" y3="-3.3827315" z3="7.29256892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82817119" y3="-4.6809898" z3="6.15374337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.19576444" y3="-1.71446828" z3="5.71391331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63085217" y3="-0.55622494" z3="7.03509889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.82705613" y3="0.18563231" z3="7.01961743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80792696" y3="2.31290099" z3="8.58801135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.69534988" y3="2.90154215" z3="8.27981982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94646573" y3="3.00067888" z3="8.64220892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.99852525" y3="1.91762439" z3="9.60309434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51669809" y3="1.18223678" z3="7.60248669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.41145834" y3="0.53802829" z3="7.5013909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.31780539" y3="1.61236804" z3="6.60653959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32084965" y3="0.30757475" z3="7.99075224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28415319" y3="-0.56487848" z3="7.30789086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.45622681" y3="-0.09943603" z3="9.01432649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98817386" y3="1.06808913" z3="7.93411783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.86405766" y3="2.11002899" z3="7.28029908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32418626" y3="0.89102726" z3="8.81540972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7379,2.052,5.1126;-.9735,2.8061,4.3376;.2494,2.3061,5.5405;-1.4938,2.1555,5.9116;-.7329,.6444,4.5167;-.4818,-.0878,5.3037;.0699,.5717,3.7568;-2.0595,.2439,3.8614;-1.9574,-.7762,3.4439;-2.2304,.9152,2.995;-3.3075,.2878,4.7568;-4.1919,.1124,4.1205;-3.4215,1.2859,5.2201;-3.3795,-.7745,5.8578;-2.5424,-1.6308,8.0819;-3.4879,-2.203,8.0676;-2.4519,-1.1798,9.0933;-1.3724,-2.6158,7.9051;-1.3546,-3.3297,8.7564;-.4227,-2.0468,7.9565;-1.4306,-3.404,6.5967;-1.386,-2.6936,5.7519;-2.4206,-3.8827,6.5145;-.3338,-4.4596,6.4346;-.5308,-5.0405,5.5162;-.3869,-5.1837,7.2708;1.0819,-3.8888,6.3541;1.1546,-3.1424,5.5421;1.3758,-3.3827,7.2926;1.8282,-4.681,6.1537;-4.1958,-1.7145,5.7139;-2.6309,-.5562,7.0351;-1.8271,.1856,7.0196;-6.8079,2.3129,8.588;-7.6953,2.9015,8.2798;-5.9465,3.0007,8.6422;-6.9985,1.9176,9.6031;-6.5167,1.1822,7.6025;-7.4115,.538,7.5014;-6.3178,1.6124,6.6065;-5.3208,.3076,7.9908;-5.2842,-.5649,7.3079;-5.4562,-.0994,9.0143;-3.9882,1.0681,7.9341;-3.8641,2.11,7.2803;-3.3242,.891,8.8154;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721971070855</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003079027236 0.000781676902 0.025801405881 0.008511257531</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013724368 -0.001515239 0.000193723 0.000386831 0.000639672 0.000782483 0.001354964 0.001930214 0.002434449 0.002797178 0.003727000 0.004761716 0.005549325 0.005938006 0.007082481 0.007327403 0.007698929 0.008196932 0.009287814 0.009334820 0.011368019 0.014267436 0.015251895 0.018392215 0.019935752 0.021814407 0.024926569 0.026876791 0.033236314 0.033822491 0.034668336 0.035834527 0.039315900 0.042194498 0.043453109 0.045199472 0.046356911 0.049385985 0.049755667 0.050311775 0.051611314 0.052933720 0.053022307 0.055238164 0.058343088 0.058983144 0.061151050 0.062501893 0.069304540 0.071772649 0.073209586 0.076213126 0.076905339 0.078021520 0.078729647 0.081168937 0.082650656 0.090317855 0.092598569 0.095443355 0.096978646 0.099568908 0.103482890 0.105871982 0.109025610 0.111593917 0.114090357 0.116758758 0.125770273 0.130953143 0.134918872 0.138386808 0.144292734 0.147957338 0.153100597 0.154814568 0.166213371 0.171120262 0.172342497 0.174887520 0.182095905 0.195910834 0.197096719 0.212101073 0.215749821 0.226011094 0.233390858 0.243380579 0.256728692 0.264577692 0.314410213 0.322818323 0.353876490 0.405719312 0.419463802 0.454143730 0.503706692 0.542879362 0.567273548 0.599735827 0.634995080 0.673588118 0.686579011 0.745727392 0.748149460 0.750916721 0.759467688 0.771069226 0.772155423 0.787046086 0.788173175 0.799875112 0.807893214 0.815806624 0.823152364 0.826425888 0.830824444 0.851172498 0.863511393 0.865589863 0.872296139 0.897236350 0.899208803 0.899790824 0.906514578 0.911949126 0.923525949 0.931060978 0.956063613 0.989693214 1.371990710 1.500979244</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">102</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.73348974" y3="2.04185807" z3="5.11448258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.96932812" y3="2.79490449" z3="4.33866018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25636018" y3="2.29322099" z3="5.53758021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48557987" y3="2.15011824" z3="5.91617675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.7368022" y3="0.63301987" z3="4.5215993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.48648381" y3="-0.09885507" z3="5.30956416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.06335043" y3="0.55491268" z3="3.75885145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.06727327" y3="0.23810872" z3="3.87038632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97085995" y3="-0.78280234" z3="3.45302144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.23763947" y3="0.90975957" z3="3.00399844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.31267108" y3="0.28795587" z3="4.76905144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.19946592" y3="0.11678644" z3="4.13507697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42064401" y3="1.28620722" z3="5.23344602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38431228" y3="-0.77537742" z3="5.86917174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54035098" y3="-1.63512367" z3="8.08913471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48520405" y3="-2.20984165" z3="8.07736325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4467851" y3="-1.18745369" z3="9.10219435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36780157" y3="-2.61616384" z3="7.90473793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.347105" y3="-3.33468716" z3="8.7520192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42049144" y3="-2.04481516" z3="7.95836703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42604078" y3="-3.39837789" z3="6.59256659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.38504434" y3="-2.68434998" z3="5.74988604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41762954" y3="-3.8783263" z3="6.51179686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32752975" y3="-4.45227541" z3="6.42210315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53317445" y3="-5.03285017" z3="5.500215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.37838851" y3="-5.17865095" z3="7.25810759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08733207" y3="-3.87777221" z3="6.3411988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15791797" y3="-3.12620621" z3="5.53398165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37321256" y3="-3.37802784" z3="7.28052092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83457693" y3="-4.66594307" z3="6.14117285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.19818419" y3="-1.71655248" z3="5.72396919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63545281" y3="-0.55692154" z3="7.04657129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83068759" y3="0.18396469" z3="7.02891962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80979941" y3="2.32232855" z3="8.56735827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.69093318" y3="2.90984554" z3="8.25401841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94574354" y3="3.00506508" z3="8.62526708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.0128075" y3="1.93454343" z3="9.58575501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.51334516" y3="1.18306627" z3="7.59302374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.40952257" y3="0.54277467" z3="7.48979661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.30478689" y3="1.60637788" z3="6.59557972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32507251" y3="0.30859312" z3="7.99441767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2888831" y3="-0.56484327" z3="7.31771725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.4661386" y3="-0.09212716" z3="9.01649227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98791894" y3="1.06471101" z3="7.94497335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.85665068" y3="2.1096106" z3="7.29695538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.33069709" y3="0.88106768" z3="8.83064049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7335,2.0419,5.1145;-.9693,2.7949,4.3387;.2564,2.2932,5.5376;-1.4856,2.1501,5.9162;-.7368,.633,4.5216;-.4865,-.0989,5.3096;.0634,.5549,3.7589;-2.0673,.2381,3.8704;-1.9709,-.7828,3.453;-2.2376,.9098,3.004;-3.3127,.288,4.7691;-4.1995,.1168,4.1351;-3.4206,1.2862,5.2334;-3.3843,-.7754,5.8692;-2.5404,-1.6351,8.0891;-3.4852,-2.2098,8.0774;-2.4468,-1.1875,9.1022;-1.3678,-2.6162,7.9047;-1.3471,-3.3347,8.752;-.4205,-2.0448,7.9584;-1.426,-3.3984,6.5926;-1.385,-2.6843,5.7499;-2.4176,-3.8783,6.5118;-.3275,-4.4523,6.4221;-.5332,-5.0329,5.5002;-.3784,-5.1787,7.2581;1.0873,-3.8778,6.3412;1.1579,-3.1262,5.534;1.3732,-3.378,7.2805;1.8346,-4.6659,6.1412;-4.1982,-1.7166,5.724;-2.6355,-.5569,7.0466;-1.8307,.184,7.0289;-6.8098,2.3223,8.5674;-7.6909,2.9098,8.254;-5.9457,3.0051,8.6253;-7.0128,1.9345,9.5858;-6.5133,1.1831,7.593;-7.4095,.5428,7.4898;-6.3048,1.6064,6.5956;-5.3251,.3086,7.9944;-5.2889,-.5648,7.3177;-5.4661,-.0921,9.0165;-3.9879,1.0647,7.945;-3.8567,2.1096,7.297;-3.3307,.8811,8.8306;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721981090604</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002621668406 0.000681643151 0.034426194642 0.008511641385</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013728030 -0.001449778 0.000197707 0.000414374 0.000623668 0.000793328 0.001363284 0.001935885 0.002435014 0.002801620 0.003763244 0.004764336 0.005555672 0.006078391 0.007093135 0.007337478 0.007699059 0.008261579 0.009304696 0.009382487 0.011375083 0.014299862 0.015268175 0.018392423 0.019936253 0.021814879 0.024933733 0.026878903 0.033233825 0.033822492 0.034668995 0.036295799 0.039496434 0.042401499 0.043478996 0.045201445 0.046420342 0.049393300 0.049755550 0.050313896 0.051619012 0.052932542 0.053070926 0.055237806 0.058341479 0.058997932 0.061149451 0.062500745 0.069336115 0.071864761 0.073208690 0.076214175 0.076970186 0.078039696 0.078766329 0.081199618 0.082697886 0.090316652 0.092623968 0.095449395 0.096983669 0.099658305 0.103528648 0.106032706 0.109025632 0.111595316 0.114108032 0.116759079 0.125775396 0.130953078 0.134918154 0.138399959 0.144308977 0.147955353 0.153099984 0.154814037 0.166222501 0.171135876 0.172368165 0.174953859 0.182096875 0.195957681 0.197111145 0.212113168 0.215754093 0.226088339 0.233588251 0.243406139 0.256750847 0.264882157 0.314433818 0.322837384 0.353911273 0.405759163 0.419803815 0.454478500 0.504293628 0.543185011 0.567498481 0.600245778 0.635015798 0.673609870 0.686611183 0.745728588 0.748149727 0.750924922 0.759468880 0.771175867 0.772161629 0.787177767 0.788242386 0.799902839 0.808225230 0.815807283 0.823216707 0.826436322 0.830888718 0.851240702 0.864161507 0.865591452 0.872297383 0.897615556 0.899251439 0.900078982 0.906519739 0.911948808 0.923527406 0.931063813 0.956697025 0.989697252 1.372006025 1.500981574</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">103</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.73514498" y3="2.03571396" z3="5.1173016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97491619" y3="2.78848853" z3="4.34216419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25702196" y3="2.28686098" z3="5.53542641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48311082" y3="2.14484646" z3="5.922861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.7415431" y3="0.62636896" z3="4.52524039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.49039797" y3="-0.10505362" z3="5.31340596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.05696712" y3="0.54661187" z3="3.76128574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.07376162" y3="0.23265683" z3="3.87681928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.97992106" y3="-0.78914403" z3="3.46118689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.24437093" y3="0.90295079" z3="3.0096015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.31734693" y3="0.28574263" z3="4.7779427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.20638866" y3="0.11705807" z3="4.14590138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42200786" y3="1.28380465" z3="5.24351247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.38836553" y3="-0.77813991" z3="5.8772214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54111695" y3="-1.64228816" z3="8.09310974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.483895" y3="-2.21875143" z3="8.0787617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44825052" y3="-1.19838535" z3="9.10719044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36731032" y3="-2.62048308" z3="7.90348426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34496958" y3="-3.3430586" z3="8.74717899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41940791" y3="-2.04812998" z3="7.9585944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42441788" y3="-3.39582754" z3="6.58677751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.38359716" y3="-2.67697775" z3="5.74864389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41335033" y3="-3.87743751" z3="6.50132724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32377132" y3="-4.44516438" z3="6.41201879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51909401" y3="-5.01653966" z3="5.48733763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.37338791" y3="-5.17908059" z3="7.24039333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08974547" y3="-3.86798531" z3="6.33668159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1592971" y3="-3.11081958" z3="5.53422666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38331052" y3="-3.37349941" z3="7.28122778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83797299" y3="-4.6555777" z3="6.12455608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.20341411" y3="-1.71864804" z3="5.73234504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6382271" y3="-0.5614553" z3="7.05402412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83293258" y3="0.17939734" z3="7.03590676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81050146" y3="2.33479509" z3="8.55019079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.68821952" y3="2.92506739" z3="8.21959222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94485508" y3="3.01573403" z3="8.60999986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.0234606" y3="1.95499917" z3="9.56826509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50799751" y3="1.18762317" z3="7.58585732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.4054459" y3="0.54882907" z3="7.47889355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.28987699" y3="1.60237169" z3="6.58709558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32532314" y3="0.31036388" z3="8.00588984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29042336" y3="-0.57816682" z3="7.34051834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.47568564" y3="-0.07696762" z3="9.03523427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9848943" y3="1.06017178" z3="7.95458055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.84782967" y3="2.10402022" z3="7.3074949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32935247" y3="0.873561" z3="8.84061907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7351,2.0357,5.1173;-.9749,2.7885,4.3422;.257,2.2869,5.5354;-1.4831,2.1448,5.9229;-.7415,.6264,4.5252;-.4904,-.1051,5.3134;.057,.5466,3.7613;-2.0738,.2327,3.8768;-1.9799,-.7891,3.4612;-2.2444,.903,3.0096;-3.3173,.2857,4.7779;-4.2064,.1171,4.1459;-3.422,1.2838,5.2435;-3.3884,-.7781,5.8772;-2.5411,-1.6423,8.0931;-3.4839,-2.2188,8.0788;-2.4483,-1.1984,9.1072;-1.3673,-2.6205,7.9035;-1.345,-3.3431,8.7472;-.4194,-2.0481,7.9586;-1.4244,-3.3958,6.5868;-1.3836,-2.677,5.7486;-2.4134,-3.8774,6.5013;-.3238,-4.4452,6.412;-.5191,-5.0165,5.4873;-.3734,-5.1791,7.2404;1.0897,-3.868,6.3367;1.1593,-3.1108,5.5342;1.3833,-3.3735,7.2812;1.838,-4.6556,6.1246;-4.2034,-1.7186,5.7323;-2.6382,-.5615,7.054;-1.8329,.1794,7.0359;-6.8105,2.3348,8.5502;-7.6882,2.9251,8.2196;-5.9449,3.0157,8.61;-7.0235,1.955,9.5683;-6.508,1.1876,7.5859;-7.4054,.5488,7.4789;-6.2899,1.6024,6.5871;-5.3253,.3104,8.0059;-5.2904,-.5782,7.3405;-5.4757,-.077,9.0352;-3.9849,1.0602,7.9546;-3.8478,2.104,7.3075;-3.3294,.8736,8.8406;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721984489191</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003866931024 0.000809671851 0.024328818504 0.008512042259</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013740605 -0.001590743 0.000173305 0.000421613 0.000630033 0.000812732 0.001362862 0.001938559 0.002435666 0.002804272 0.003772238 0.004763359 0.005556255 0.006177976 0.007096779 0.007341796 0.007698958 0.008422973 0.009304622 0.009490317 0.011389821 0.014325169 0.015274149 0.018392619 0.019939434 0.021816276 0.024938697 0.026884991 0.033235694 0.033823446 0.034668643 0.036866103 0.039695114 0.042414911 0.043482341 0.045237761 0.046478469 0.049431942 0.049755783 0.050322769 0.051632118 0.052933771 0.053143373 0.055247043 0.058340617 0.059004828 0.061167831 0.062501190 0.069420974 0.072118649 0.073208212 0.076216081 0.077192534 0.078080807 0.078834684 0.081206162 0.082696237 0.090350272 0.092653695 0.095531900 0.096983875 0.099737655 0.103601399 0.106071956 0.109026150 0.111595818 0.114120122 0.116760881 0.125857821 0.130953047 0.134918276 0.138413628 0.144318579 0.147960731 0.153105072 0.154829100 0.166222550 0.171139819 0.172374741 0.174987047 0.182103864 0.195991567 0.197134705 0.212115734 0.215761456 0.226332474 0.233659389 0.243562590 0.256804992 0.265270888 0.314437390 0.322878930 0.353942454 0.405763501 0.420064992 0.454702255 0.504773137 0.543305892 0.567739126 0.600675366 0.635056062 0.673924476 0.686649899 0.745729411 0.748149741 0.750926161 0.759469279 0.771280584 0.772185026 0.787202653 0.788312853 0.799926224 0.808499016 0.815808916 0.823254848 0.826437390 0.831862846 0.851334510 0.864763701 0.865596701 0.872297689 0.897681940 0.899250716 0.900208167 0.906520440 0.911949296 0.923537456 0.931210010 0.956971210 0.989702735 1.372407062 1.500981611</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">104</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.73822197" y3="2.02917065" z3="5.12009501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.98076405" y3="2.78184216" z3="4.34590911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25601125" y3="2.27993103" z3="5.53355115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48226143" y3="2.13897189" z3="5.92901041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.74829041" y3="0.61949486" z3="4.52877501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.49736633" y3="-0.11194091" z3="5.31665513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.04861743" y3="0.53783394" z3="3.76353958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.08247243" y3="0.22756515" z3="3.88333215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.99119512" y3="-0.79479076" z3="3.46805233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.25386455" y3="0.89768549" z3="3.01594742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.32414983" y3="0.28344039" z3="4.78707357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.21445915" y3="0.11752141" z3="4.15654183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42451864" y3="1.2818389" z3="5.25315906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.39582795" y3="-0.78159764" z3="5.88550851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54104471" y3="-1.65288316" z3="8.09600604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48408999" y3="-2.23046297" z3="8.08095281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44751014" y3="-1.21132219" z3="9.11190185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36513063" y3="-2.62827963" z3="7.90386416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34317507" y3="-3.35542477" z3="8.74364749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42025355" y3="-2.05395827" z3="7.96532592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41790504" y3="-3.39622485" z3="6.5834093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.38023072" y3="-2.67231216" z3="5.74900728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40612742" y3="-3.8811203" z3="6.49566782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31256681" y3="-4.4411222" z3="6.40100219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.5134586" y3="-5.01001334" z3="5.47078874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.36006789" y3="-5.17922539" z3="7.2266995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0990216" y3="-3.85714545" z3="6.32955423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16501556" y3="-3.09209124" z3="5.53435357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38233225" y3="-3.37072175" z3="7.27686842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85092728" y3="-4.63755113" z3="6.11657172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2138332" y3="-1.71936719" z3="5.74156703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63995879" y3="-0.56927413" z3="7.05956036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83353902" y3="0.16949183" z3="7.04064356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80890354" y3="2.3482907" z3="8.53091488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.68359427" y3="2.93443741" z3="8.1952634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94360596" y3="3.03000139" z3="8.59134233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.02607383" y3="1.97546223" z3="9.55008905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.50479056" y3="1.19379117" z3="7.57782863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.40267235" y3="0.55560691" z3="7.46910931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.27917782" y3="1.60114607" z3="6.57774422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32790553" y3="0.31696232" z3="8.01172014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28781702" y3="-0.5653184" z3="7.348918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.48833224" y3="-0.06487895" z3="9.03823563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98262238" y3="1.05841758" z3="7.96977084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.84036748" y3="2.10678445" z3="7.32851989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.32774779" y3="0.86179505" z3="8.85388964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7382,2.0292,5.1201;-.9808,2.7818,4.3459;.256,2.2799,5.5336;-1.4823,2.139,5.929;-.7483,.6195,4.5288;-.4974,-.1119,5.3167;.0486,.5378,3.7635;-2.0825,.2276,3.8833;-1.9912,-.7948,3.4681;-2.2539,.8977,3.0159;-3.3241,.2834,4.7871;-4.2145,.1175,4.1565;-3.4245,1.2818,5.2532;-3.3958,-.7816,5.8855;-2.541,-1.6529,8.096;-3.4841,-2.2305,8.081;-2.4475,-1.2113,9.1119;-1.3651,-2.6283,7.9039;-1.3432,-3.3554,8.7436;-.4203,-2.054,7.9653;-1.4179,-3.3962,6.5834;-1.3802,-2.6723,5.749;-2.4061,-3.8811,6.4957;-.3126,-4.4411,6.401;-.5135,-5.01,5.4708;-.3601,-5.1792,7.2267;1.099,-3.8571,6.3296;1.165,-3.0921,5.5344;1.3823,-3.3707,7.2769;1.8509,-4.6376,6.1166;-4.2138,-1.7194,5.7416;-2.64,-.5693,7.0596;-1.8335,.1695,7.0406;-6.8089,2.3483,8.5309;-7.6836,2.9344,8.1953;-5.9436,3.03,8.5913;-7.0261,1.9755,9.5501;-6.5048,1.1938,7.5778;-7.4027,.5556,7.4691;-6.2792,1.6011,6.5777;-5.3279,.317,8.0117;-5.2878,-.5653,7.3489;-5.4883,-.0649,9.0382;-3.9826,1.0584,7.9698;-3.8404,2.1068,7.3285;-3.3277,.8618,8.8539;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.721993098280</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003758775995 0.000749539140 0.031906502595 0.008510716622</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013911602 -0.001696509 0.000164909 0.000461396 0.000631204 0.000812182 0.001362539 0.001939731 0.002440030 0.002808707 0.003775572 0.004767748 0.005557581 0.006244917 0.007096730 0.007341817 0.007699970 0.008587202 0.009324816 0.009655329 0.011400267 0.014350221 0.015273370 0.018403276 0.019950950 0.021825268 0.024940484 0.026887822 0.033242236 0.033826911 0.034671011 0.037430634 0.039908816 0.042413766 0.043485219 0.045356354 0.046533108 0.049500849 0.049757565 0.050329103 0.051664904 0.052935702 0.053239402 0.055251737 0.058339990 0.059009815 0.061174326 0.062499601 0.069488848 0.072240652 0.073206420 0.076215239 0.077398873 0.078108826 0.079061251 0.081231227 0.082696471 0.090565466 0.092762549 0.095866492 0.097000080 0.099801935 0.103692609 0.106070723 0.109025797 0.111605729 0.114143715 0.116763318 0.125874042 0.130953047 0.134923670 0.138437480 0.144332720 0.147980944 0.153131627 0.154891789 0.166229736 0.171139835 0.172376386 0.175014112 0.182123297 0.196094286 0.197139156 0.212126965 0.215771717 0.226777814 0.233657375 0.243820462 0.256862868 0.265297988 0.314439376 0.322918326 0.353953713 0.405762223 0.420321779 0.455010605 0.505181251 0.543372784 0.568083012 0.601117141 0.635091381 0.674011111 0.686687897 0.745734973 0.748150334 0.750927910 0.759469271 0.771387995 0.772264688 0.787239930 0.788435088 0.799949590 0.808795225 0.815823826 0.823263859 0.826437353 0.832852725 0.851399840 0.865181941 0.865609705 0.872299622 0.897739324 0.899258679 0.900351551 0.906522543 0.911949404 0.923562464 0.931313701 0.956987977 0.989765047 1.373517498 1.500982654</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">105</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.74412204" y3="2.02430467" z3="5.12536845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.99015194" y3="2.77834956" z3="4.35344303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25130574" y3="2.27494388" z3="5.53580022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48528714" y3="2.13227053" z3="5.9370282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.75547179" y3="0.61579794" z3="4.53114018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.50165681" y3="-0.11745062" z3="5.31699213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.03928861" y3="0.53583967" z3="3.76281117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.09150974" y3="0.22548273" z3="3.88778332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.00135204" y3="-0.79627812" z3="3.470707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.26430277" y3="0.89717251" z3="3.02184055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.33125871" y3="0.28034986" z3="4.79398201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.22320091" y3="0.11565404" z3="4.16514221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.43042295" y3="1.27810033" z3="5.26111111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.40043365" y3="-0.78642909" z3="5.89118318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54207032" y3="-1.66179998" z3="8.09746721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48354758" y3="-2.24073282" z3="8.07902326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45160258" y3="-1.22279336" z3="9.11397559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36479374" y3="-2.63498104" z3="7.90346026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34278273" y3="-3.36566974" z3="8.74013368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41906986" y3="-2.05987827" z3="7.96732724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.415279" y3="-3.39696242" z3="6.57847726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.3779456" y3="-2.66848517" z3="5.74858797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40171341" y3="-3.88405368" z3="6.48696019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30687051" y3="-4.43642952" z3="6.39340133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49650744" y3="-4.99846224" z3="5.46123037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.35298449" y3="-5.1804329" z3="7.21326783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.10227627" y3="-3.84648814" z3="6.32867404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16706932" y3="-3.07678889" z3="5.53763581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38920536" y3="-3.36374131" z3="7.28074732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85747753" y3="-4.62386577" z3="6.10757102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.22093471" y3="-1.72324033" z3="5.74804539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64014438" y3="-0.57837569" z3="7.06184942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83590231" y3="0.16374105" z3="7.04430631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80400947" y3="2.361789" z3="8.51384032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.67228408" y3="2.95301114" z3="8.1633569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93395223" y3="3.03589477" z3="8.57703264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.03715935" y3="1.99793951" z3="9.53487986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.49530858" y3="1.19909601" z3="7.57072936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.39628253" y3="0.56698421" z3="7.45967537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.25883454" y3="1.59783282" z3="6.56863408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.3278624" y3="0.31889348" z3="8.01968049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.29188213" y3="-0.57978947" z3="7.36944425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.49602844" y3="-0.04946526" z3="9.05377751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.98096261" y3="1.05695334" z3="7.97883749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.82837913" y3="2.10280016" z3="7.3403981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.326327" y3="0.84984883" z3="8.86112761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7441,2.0243,5.1254;-.9902,2.7783,4.3534;.2513,2.2749,5.5358;-1.4853,2.1323,5.937;-.7555,.6158,4.5311;-.5017,-.1175,5.317;.0393,.5358,3.7628;-2.0915,.2255,3.8878;-2.0014,-.7963,3.4707;-2.2643,.8972,3.0218;-3.3313,.2803,4.794;-4.2232,.1157,4.1651;-3.4304,1.2781,5.2611;-3.4004,-.7864,5.8912;-2.5421,-1.6618,8.0975;-3.4835,-2.2407,8.079;-2.4516,-1.2228,9.114;-1.3648,-2.635,7.9035;-1.3428,-3.3657,8.7401;-.4191,-2.0599,7.9673;-1.4153,-3.397,6.5785;-1.3779,-2.6685,5.7486;-2.4017,-3.8841,6.487;-.3069,-4.4364,6.3934;-.4965,-4.9985,5.4612;-.353,-5.1804,7.2133;1.1023,-3.8465,6.3287;1.1671,-3.0768,5.5376;1.3892,-3.3637,7.2807;1.8575,-4.6239,6.1076;-4.2209,-1.7232,5.748;-2.6401,-.5784,7.0618;-1.8359,.1637,7.0443;-6.804,2.3618,8.5138;-7.6723,2.953,8.1634;-5.934,3.0359,8.577;-7.0372,1.9979,9.5349;-6.4953,1.1991,7.5707;-7.3963,.567,7.4597;-6.2588,1.5978,6.5686;-5.3279,.3189,8.0197;-5.2919,-.5798,7.3694;-5.496,-.0495,9.0538;-3.981,1.057,7.9788;-3.8284,2.1028,7.3404;-3.3263,.8498,8.8611;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722008849602</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003799643644 0.000740181283 0.030359661434 0.008512372898</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013956444 -0.001395530 0.000163423 0.000460653 0.000631605 0.000804686 0.001363327 0.001939476 0.002448091 0.002815407 0.003776574 0.004780224 0.005557191 0.006269857 0.007096992 0.007342704 0.007699079 0.008704351 0.009340767 0.009823843 0.011407087 0.014363789 0.015279829 0.018399161 0.019960781 0.021835769 0.024940988 0.026892915 0.033256416 0.033828717 0.034671365 0.037757743 0.040040495 0.042438329 0.043484218 0.045459785 0.046561070 0.049550865 0.049764670 0.050331353 0.051689512 0.052935503 0.053310173 0.055251428 0.058340656 0.059011276 0.061176915 0.062499633 0.069534191 0.072262661 0.073207375 0.076214322 0.077516384 0.078126867 0.079164396 0.081252909 0.082711057 0.090783733 0.092950407 0.096447518 0.097139303 0.099823452 0.103743986 0.106094183 0.109028187 0.111620504 0.114168187 0.116764074 0.125878956 0.130953122 0.134928768 0.138446253 0.144391010 0.148055020 0.153184166 0.154974319 0.166255685 0.171140726 0.172392998 0.175054213 0.182140476 0.196116301 0.197163605 0.212158176 0.215781751 0.227083533 0.233678674 0.244209558 0.256927834 0.265511820 0.314443572 0.322966576 0.353972015 0.405760933 0.420423345 0.455190647 0.505387285 0.543385750 0.568413495 0.601419324 0.635144082 0.674153498 0.686699350 0.745736838 0.748150402 0.750931593 0.759477782 0.771518470 0.772269168 0.787259795 0.788495785 0.799953664 0.808925589 0.815856836 0.823293976 0.826438477 0.834173315 0.851426051 0.865445939 0.865614985 0.872301427 0.897779288 0.899259943 0.900485063 0.906525447 0.911952184 0.923656488 0.931690588 0.957231140 0.989786195 1.374401229 1.500983771</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">106</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.75076881" y3="2.02005376" z3="5.13007424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.99864888" y3="2.7762932" z3="4.36112945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.24616621" y3="2.26908596" z3="5.53802198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48912343" y3="2.12619304" z3="5.94466032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.76418164" y3="0.61298519" z3="4.53243424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.50985842" y3="-0.12186134" z3="5.31598431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.02918713" y3="0.5345976" z3="3.76343602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.10149552" y3="0.22397325" z3="3.8916884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.0130543" y3="-0.79727887" z3="3.47324276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.27591856" y3="0.89667865" z3="3.02706243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.33888323" y3="0.27833854" z3="4.80147444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.23283556" y3="0.11569215" z3="4.17489527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.43504702" y3="1.27583936" z3="5.27049382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4070891" y3="-0.79013723" z3="5.89712284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54288562" y3="-1.67192193" z3="8.09841318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48427748" y3="-2.25152548" z3="8.07815578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.452555" y3="-1.23462267" z3="9.11651596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36406705" y3="-2.64268811" z3="7.90352047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.34241712" y3="-3.37676007" z3="8.73722184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42071548" y3="-2.06597754" z3="7.97225444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41077215" y3="-3.3979184" z3="6.57573175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.37666557" y3="-2.66483075" z3="5.74913032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39536929" y3="-3.8881073" z3="6.48093836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.2978711" y3="-4.43251076" z3="6.38495412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.48955519" y3="-4.99040318" z3="5.44725318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3428934" y3="-5.18132045" z3="7.20074461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.10955883" y3="-3.83758837" z3="6.32649776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17246253" y3="-3.0614266" z3="5.54198876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38805205" y3="-3.36167299" z3="7.28155198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86739472" y3="-4.61048851" z3="6.10348901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.23081195" y3="-1.72417805" z3="5.75533302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6412371" y3="-0.58642977" z3="7.064615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83618782" y3="0.15365042" z3="7.04703653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79894208" y3="2.37441425" z3="8.49274016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.66448904" y3="2.96163051" z3="8.13299724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92964095" y3="3.05059217" z3="8.55556287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.03294142" y3="2.01894855" z3="9.51301819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.48942744" y3="1.20278461" z3="7.56194852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.39031276" y3="0.56926914" z3="7.44892172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.24676371" y3="1.59227438" z3="6.55918244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32633493" y3="0.3235856" z3="8.03015612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28418369" y3="-0.57307028" z3="7.38539685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.50452317" y3="-0.03667909" z3="9.06141395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.97541949" y3="1.05308227" z3="7.99500295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.8191496" y3="2.10262934" z3="7.36136425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.3194762" y3="0.83726203" z3="8.87311637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7508,2.0201,5.1301;-.9986,2.7763,4.3611;.2462,2.2691,5.538;-1.4891,2.1262,5.9447;-.7642,.613,4.5324;-.5099,-.1219,5.316;.0292,.5346,3.7634;-2.1015,.224,3.8917;-2.0131,-.7973,3.4732;-2.2759,.8967,3.0271;-3.3389,.2783,4.8015;-4.2328,.1157,4.1749;-3.435,1.2758,5.2705;-3.4071,-.7901,5.8971;-2.5429,-1.6719,8.0984;-3.4843,-2.2515,8.0782;-2.4526,-1.2346,9.1165;-1.3641,-2.6427,7.9035;-1.3424,-3.3768,8.7372;-.4207,-2.066,7.9723;-1.4108,-3.3979,6.5757;-1.3767,-2.6648,5.7491;-2.3954,-3.8881,6.4809;-.2979,-4.4325,6.385;-.4896,-4.9904,5.4473;-.3429,-5.1813,7.2007;1.1096,-3.8376,6.3265;1.1725,-3.0614,5.542;1.3881,-3.3617,7.2816;1.8674,-4.6105,6.1035;-4.2308,-1.7242,5.7553;-2.6412,-.5864,7.0646;-1.8362,.1537,7.047;-6.7989,2.3744,8.4927;-7.6645,2.9616,8.133;-5.9296,3.0506,8.5556;-7.0329,2.0189,9.513;-6.4894,1.2028,7.5619;-7.3903,.5693,7.4489;-6.2468,1.5923,6.5592;-5.3263,.3236,8.0302;-5.2842,-.5731,7.3854;-5.5045,-.0367,9.0614;-3.9754,1.0531,7.995;-3.8191,2.1026,7.3614;-3.3195,.8373,8.8731;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722030612382</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003078839656 0.000604845099 0.036308004173 0.008512720227</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.014060909 -0.001148623 0.000163759 0.000473756 0.000645895 0.000805334 0.001363588 0.001939989 0.002456866 0.002821673 0.003791475 0.004809812 0.005560313 0.006274991 0.007098860 0.007355284 0.007700594 0.008804006 0.009368236 0.009987559 0.011413992 0.014370390 0.015318135 0.018397171 0.019965652 0.021840570 0.024941382 0.026897552 0.033259964 0.033828740 0.034671603 0.037889629 0.040093521 0.042456807 0.043484020 0.045516337 0.046570632 0.049570760 0.049771366 0.050330844 0.051706592 0.052935512 0.053342819 0.055255650 0.058340449 0.059013815 0.061169803 0.062498503 0.069543152 0.072250441 0.073211300 0.076214047 0.077545006 0.078124069 0.079213016 0.081282711 0.082724693 0.090941504 0.093053982 0.096754352 0.097916407 0.099824597 0.103780000 0.106133372 0.109033487 0.111636918 0.114190573 0.116764012 0.125897350 0.130953492 0.134935588 0.138447972 0.144467941 0.148146796 0.153219292 0.155011717 0.166270353 0.171140672 0.172398208 0.175064088 0.182150946 0.196167054 0.197163854 0.212173971 0.215788996 0.227306268 0.233732564 0.244421919 0.256938661 0.265485170 0.314452733 0.322979684 0.353974882 0.405769562 0.420492691 0.455312939 0.505463748 0.543395165 0.568603687 0.601585562 0.635176401 0.674226603 0.686700399 0.745738670 0.748150359 0.750940603 0.759484012 0.771629459 0.772284287 0.787286368 0.788571341 0.799953677 0.808969748 0.815899473 0.823325934 0.826438391 0.835205732 0.851432407 0.865592702 0.865621111 0.872301985 0.897796244 0.899259663 0.900575644 0.906526849 0.911952327 0.923709732 0.931826104 0.957977183 0.989811524 1.375019276 1.501013114</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">107</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.75728394" y3="2.01801739" z3="5.13633634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.00660306" y3="2.77646224" z3="4.37002039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.24038692" y3="2.26589631" z3="5.54291661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49406147" y3="2.12183553" z3="5.95241878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.77244005" y3="0.6127507" z3="4.53452895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.51521625" y3="-0.12473" z3="5.315006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.01839385" y3="0.53661539" z3="3.7617765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.11188676" y3="0.2258988" z3="3.89625087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.0245007" y3="-0.79409687" z3="3.47430423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.28848618" y3="0.90139052" z3="3.03409403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.34718261" y3="0.27778059" z3="4.80857277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.24177776" y3="0.11552241" z3="4.18349124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44285795" y3="1.27440249" z3="5.27880628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.41249027" y3="-0.79235059" z3="5.90297106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54081909" y3="-1.67796543" z3="8.10002808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48168265" y3="-2.25844312" z3="8.0795328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45107604" y3="-1.24226774" z3="9.11848412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3611168" y3="-2.64742504" z3="7.90251367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33911937" y3="-3.38395706" z3="8.73386628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41777387" y3="-2.07032253" z3="7.97300321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40759874" y3="-3.39927011" z3="6.57202096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.37386148" y3="-2.66383327" z3="5.7482575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39210078" y3="-3.89052722" z3="6.47677062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29348002" y3="-4.43146683" z3="6.37837661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.4796932" y3="-4.98484535" z3="5.43906381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33793943" y3="-5.18397799" z3="7.19056935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.11262706" y3="-3.83274294" z3="6.32437709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17455719" y3="-3.05311623" z3="5.54301174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39151725" y3="-3.35990703" z3="7.28255582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87334148" y3="-4.60194537" z3="6.09840374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.23804181" y3="-1.72521556" z3="5.76322935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64102152" y3="-0.59208893" z3="7.06721705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83666358" y3="0.14943472" z3="7.04857564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7930052" y3="2.38512523" z3="8.47086387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.65026282" y3="2.97628341" z3="8.09668923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91846787" y3="3.05302681" z3="8.53648531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.04666297" y3="2.04149243" z3="9.49495939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.47859728" y3="1.20347267" z3="7.55401398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.38217033" y3="0.57563491" z3="7.43963765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.22288589" y3="1.58146277" z3="6.54756162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32616839" y3="0.32379817" z3="8.03837749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28593287" y3="-0.58623702" z3="7.407276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.5153786" y3="-0.02008078" z3="9.07847627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.97228856" y3="1.04850854" z3="8.00485331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.80956646" y3="2.09878089" z3="7.37574078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31662995" y3="0.82367634" z3="8.88160187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7573,2.018,5.1363;-1.0066,2.7765,4.37;.2404,2.2659,5.5429;-1.4941,2.1218,5.9524;-.7724,.6128,4.5345;-.5152,-.1247,5.315;.0184,.5366,3.7618;-2.1119,.2259,3.8963;-2.0245,-.7941,3.4743;-2.2885,.9014,3.0341;-3.3472,.2778,4.8086;-4.2418,.1155,4.1835;-3.4429,1.2744,5.2788;-3.4125,-.7924,5.903;-2.5408,-1.678,8.1;-3.4817,-2.2584,8.0795;-2.4511,-1.2423,9.1185;-1.3611,-2.6474,7.9025;-1.3391,-3.384,8.7339;-.4178,-2.0703,7.973;-1.4076,-3.3993,6.572;-1.3739,-2.6638,5.7483;-2.3921,-3.8905,6.4768;-.2935,-4.4315,6.3784;-.4797,-4.9848,5.4391;-.3379,-5.184,7.1906;1.1126,-3.8327,6.3244;1.1746,-3.0531,5.543;1.3915,-3.3599,7.2826;1.8733,-4.6019,6.0984;-4.238,-1.7252,5.7632;-2.641,-.5921,7.0672;-1.8367,.1494,7.0486;-6.793,2.3851,8.4709;-7.6503,2.9763,8.0967;-5.9185,3.053,8.5365;-7.0467,2.0415,9.495;-6.4786,1.2035,7.554;-7.3822,.5756,7.4396;-6.2229,1.5815,6.5476;-5.3262,.3238,8.0384;-5.2859,-.5862,7.4073;-5.5154,-.0201,9.0785;-3.9723,1.0485,8.0049;-3.8096,2.0988,7.3757;-3.3166,.8237,8.8816;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722045458827</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005338545380 0.000704841056 0.037410946337 0.008511047030</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.014023237 -0.001246309 0.000182238 0.000472560 0.000646278 0.000821320 0.001366108 0.001944192 0.002466613 0.002832107 0.003800533 0.004829642 0.005560248 0.006304911 0.007098425 0.007386425 0.007705196 0.008900837 0.009382836 0.010130509 0.011412120 0.014386173 0.015369807 0.018396016 0.019965370 0.021852621 0.024942767 0.026905614 0.033258648 0.033828755 0.034671789 0.037904607 0.040084998 0.042453252 0.043485127 0.045510817 0.046571243 0.049571961 0.049773586 0.050333539 0.051711788 0.052938805 0.053348768 0.055265567 0.058342136 0.059013169 0.061164485 0.062500381 0.069546521 0.072247026 0.073212920 0.076213385 0.077543091 0.078132637 0.079205542 0.081281809 0.082748460 0.091034232 0.093088605 0.096803252 0.099027187 0.099839987 0.103781977 0.106222874 0.109044517 0.111645496 0.114197858 0.116764086 0.125989225 0.130954473 0.134938406 0.138447911 0.144649689 0.148351524 0.153276638 0.155022891 0.166277819 0.171141467 0.172419162 0.175093893 0.182158932 0.196157489 0.197188946 0.212186447 0.215788289 0.227379484 0.233812396 0.244595032 0.256966424 0.265665206 0.314459576 0.322978847 0.353974855 0.405777938 0.420495684 0.455347061 0.505461923 0.543399810 0.568648800 0.601616636 0.635180282 0.674257673 0.686700703 0.745739469 0.748151032 0.750944845 0.759493339 0.771723752 0.772304459 0.787313233 0.788581004 0.799956201 0.808969879 0.815935000 0.823436024 0.826439898 0.835744643 0.851434555 0.865621534 0.865638364 0.872301935 0.897865900 0.899276270 0.900732467 0.906531343 0.911953476 0.923768048 0.932103599 0.959870200 0.989811568 1.375029762 1.501014552</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">108</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.76217064" y3="2.01395656" z3="5.14134523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.01237214" y3="2.7746219" z3="4.3774938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23743398" y3="2.25894969" z3="5.54548947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49618193" y3="2.11742841" z3="5.96039636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.78148541" y3="0.61008406" z3="4.53642455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.52304318" y3="-0.12930582" z3="5.31456524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="0.00699024" y3="0.53464639" z3="3.76182835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.12343815" y3="0.22626504" z3="3.9017422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.03935347" y3="-0.79321325" z3="3.47806748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.3016824" y3="0.90339083" z3="3.04140817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.35547571" y3="0.27866396" z3="4.81896919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.25385927" y3="0.11964637" z3="4.19722692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.4470373" y3="1.27455008" z3="5.29259025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.41795296" y3="-0.79392238" z3="5.91109942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54128995" y3="-1.68431461" z3="8.10321897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48043216" y3="-2.26680007" z3="8.08183109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45058671" y3="-1.25219857" z3="9.12332825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35964115" y3="-2.65026611" z3="7.90080427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.33429302" y3="-3.38941013" z3="8.73011457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41729865" y3="-2.07119256" z3="7.97128358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40499547" y3="-3.39696029" z3="6.56808134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.37281631" y3="-2.65811216" z3="5.74681981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38735643" y3="-3.88965634" z3="6.4696491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28924296" y3="-4.42654425" z3="6.37113257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47416118" y3="-4.97509349" z3="5.42827013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33450289" y3="-5.18366819" z3="7.17894272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.11657078" y3="-3.82736932" z3="6.32262396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17872258" y3="-3.0426575" z3="5.54658661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39452117" y3="-3.36117408" z3="7.2842002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87719475" y3="-4.59624452" z3="6.09049975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2424682" y3="-1.72738395" z3="5.77091758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64540189" y3="-0.59445708" z3="7.07457513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83940988" y3="0.14459514" z3="7.05455662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78670834" y3="2.39394944" z3="8.44681195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.64000164" y3="2.98272687" z3="8.05927829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9114798" y3="3.06160275" z3="8.51172315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.04214759" y3="2.05906996" z3="9.46789462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4711769" y3="1.2022598" z3="7.54336683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.37480406" y3="0.57385324" z3="7.42801007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.21071114" y3="1.57107314" z3="6.53869437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32344569" y3="0.32520222" z3="8.04855814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28144497" y3="-0.58840462" z3="7.42704923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.51755376" y3="-0.00951679" z3="9.08357902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9659534" y3="1.04306847" z3="8.01793228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.79784357" y3="2.09556187" z3="7.39325414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.31418204" y3="0.81315611" z3="8.89565327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7622,2.014,5.1413;-1.0124,2.7746,4.3775;.2374,2.2589,5.5455;-1.4962,2.1174,5.9604;-.7815,.6101,4.5364;-.523,-.1293,5.3146;.007,.5346,3.7618;-2.1234,.2263,3.9017;-2.0394,-.7932,3.4781;-2.3017,.9034,3.0414;-3.3555,.2787,4.819;-4.2539,.1196,4.1972;-3.447,1.2746,5.2926;-3.418,-.7939,5.9111;-2.5413,-1.6843,8.1032;-3.4804,-2.2668,8.0818;-2.4506,-1.2522,9.1233;-1.3596,-2.6503,7.9008;-1.3343,-3.3894,8.7301;-.4173,-2.0712,7.9713;-1.405,-3.397,6.5681;-1.3728,-2.6581,5.7468;-2.3874,-3.8897,6.4696;-.2892,-4.4265,6.3711;-.4742,-4.9751,5.4283;-.3345,-5.1837,7.1789;1.1166,-3.8274,6.3226;1.1787,-3.0427,5.5466;1.3945,-3.3612,7.2842;1.8772,-4.5962,6.0905;-4.2425,-1.7274,5.7709;-2.6454,-.5945,7.0746;-1.8394,.1446,7.0546;-6.7867,2.3939,8.4468;-7.64,2.9827,8.0593;-5.9115,3.0616,8.5117;-7.0421,2.0591,9.4679;-6.4712,1.2023,7.5434;-7.3748,.5739,7.428;-6.2107,1.5711,6.5387;-5.3234,.3252,8.0486;-5.2814,-.5884,7.427;-5.5176,-.0095,9.0836;-3.966,1.0431,8.0179;-3.7978,2.0956,7.3933;-3.3142,.8132,8.8957;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722058770285</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006242281964 0.000771271891 0.035977827540 0.008513412399</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.014077513 -0.002131268 0.000182936 0.000483388 0.000719049 0.000820753 0.001367156 0.001972176 0.002492408 0.002852810 0.003811590 0.004858621 0.005566549 0.006381269 0.007102192 0.007416666 0.007719544 0.009035882 0.009382014 0.010336576 0.011414614 0.014428657 0.015416240 0.018393570 0.019965966 0.021868086 0.024943051 0.026918251 0.033282260 0.033832060 0.034684436 0.037925199 0.040132027 0.042492072 0.043496493 0.045511752 0.046571441 0.049573959 0.049774174 0.050337101 0.051712368 0.052950065 0.053348396 0.055279759 0.058341097 0.059012180 0.061168836 0.062510854 0.069548070 0.072239889 0.073211556 0.076213930 0.077557638 0.078157198 0.079269194 0.081279504 0.082771257 0.091091035 0.093090406 0.096809575 0.099735490 0.100813363 0.103782433 0.106349212 0.109063677 0.111648537 0.114197050 0.116764910 0.126210098 0.130956576 0.134938597 0.138454925 0.144931767 0.148767239 0.153308497 0.155025952 0.166277444 0.171142595 0.172454774 0.175110414 0.182159666 0.196204616 0.197228834 0.212191413 0.215794542 0.227377066 0.233892883 0.244647591 0.256967253 0.265860122 0.314460619 0.322981694 0.353975548 0.405810678 0.420520547 0.455353537 0.505508411 0.543441240 0.568650001 0.601618726 0.635183053 0.674400469 0.686715758 0.745740510 0.748160673 0.750950233 0.759502876 0.771780981 0.772535671 0.787333850 0.788580975 0.799971247 0.809013632 0.815968704 0.823571189 0.826441151 0.836155307 0.851461523 0.865622398 0.865691263 0.872310696 0.897899071 0.899320698 0.900840889 0.906531801 0.911954258 0.923809892 0.932168537 0.962679392 0.989819805 1.375029238 1.501022314</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">109</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.76657605" y3="2.01411819" z3="5.14483518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.0180304" y3="2.77629094" z3="4.38290002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23390522" y3="2.25777871" z3="5.547022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49858259" y3="2.11636612" z3="5.96552947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.78840572" y3="0.61139549" z3="4.53764681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.52853244" y3="-0.12951003" z3="5.31366469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.00218911" y3="0.53663484" z3="3.76056621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.13218184" y3="0.22954998" z3="3.90604399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.04963197" y3="-0.78910915" z3="3.48035924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.31239656" y3="0.90812278" z3="3.04724205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.361878" y3="0.28082518" z3="4.82599648">
                           <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="-3.45173965" y3="1.27564702" z3="5.30125024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40160744" y3="-3.39815064" z3="6.56485601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.37146893" y3="-2.65863756" z3="5.74401299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28514049" y3="-4.427208" z3="6.36389704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47195599" y3="-4.97335421" z3="5.41871556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33054672" y3="-5.18629975" z3="7.17014408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.12083746" y3="-3.82725201" z3="6.31863918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a29" x3="1.39421123" y3="-3.36429048" z3="7.28150238">
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.88191852" y3="-4.59376391" z3="6.08892182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.24967952" y3="-1.72477078" z3="5.7775582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64523681" y3="-0.59778099" z3="7.07809774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.83795332" y3="0.14033286" z3="7.05599144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78568293" y3="2.40209738" z3="8.423033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.6324792" y3="2.98927373" z3="8.02330046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90797873" y3="3.06606797" z3="8.49358212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.0593833" y3="2.08048296" z3="9.45001244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.46189805" y3="1.20137468" z3="7.53540481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.36654966" y3="0.57475667" z3="7.41724033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.18583816" y3="1.55615645" z3="6.52477587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32216873" y3="0.32534693" z3="8.0608735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27778248" y3="-0.60132495" z3="7.45367881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.53413494" y3="0.01205735" z3="9.10973908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.96068194" y3="1.03604744" z3="8.02951603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.79205005" y3="2.09169376" z3="7.40924841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30787289" y3="0.80195767" z3="8.90541327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7666,2.0141,5.1448;-1.018,2.7763,4.3829;.2339,2.2578,5.547;-1.4986,2.1164,5.9655;-.7884,.6114,4.5376;-.5285,-.1295,5.3137;-.0022,.5366,3.7606;-2.1322,.2295,3.906;-2.0496,-.7891,3.4804;-2.3124,.9081,3.0472;-3.3619,.2808,4.826;-4.2605,.1234,4.2057;-3.4517,1.2756,5.3013;-3.4229,-.7935,5.9162;-2.5383,-1.6894,8.1042;-3.4775,-2.2728,8.0839;-2.4466,-1.2586,9.1248;-1.3556,-2.6532,7.899;-1.3296,-3.3941,8.7262;-.4149,-2.073,7.9712;-1.4016,-3.3982,6.5649;-1.3715,-2.6586,5.744;-2.3857,-3.8918,6.4694;-.2851,-4.4272,6.3639;-.472,-4.9734,5.4187;-.3305,-5.1863,7.1701;1.1208,-3.8273,6.3186;1.1849,-3.0395,5.5461;1.3942,-3.3643,7.2815;1.8819,-4.5938,6.0889;-4.2497,-1.7248,5.7776;-2.6452,-.5978,7.0781;-1.838,.1403,7.056;-6.7857,2.4021,8.423;-7.6325,2.9893,8.0233;-5.908,3.0661,8.4936;-7.0594,2.0805,9.45;-6.4619,1.2014,7.5354;-7.3665,.5748,7.4172;-6.1858,1.5562,6.5248;-5.3222,.3253,8.0609;-5.2778,-.6013,7.4537;-5.5341,.0121,9.1097;-3.9607,1.036,8.0295;-3.7921,2.0917,7.4092;-3.3079,.802,8.9054;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722057043822</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008341967618 0.001146777581 0.043913487522 0.008511778202</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.014170482 -0.003309679 0.000187906 0.000483658 0.000738426 0.000821710 0.001367212 0.001978662 0.002508690 0.002877918 0.003812976 0.004859684 0.005593612 0.006468839 0.007109948 0.007430196 0.007752729 0.009130030 0.009424111 0.010432019 0.011438953 0.014497938 0.015460299 0.018417106 0.019979069 0.021893112 0.024945609 0.026932057 0.033506704 0.033848998 0.034699858 0.038157787 0.040325042 0.042813936 0.043563409 0.045570312 0.046571566 0.049589819 0.049773912 0.050336863 0.051712182 0.052960310 0.053358026 0.055279385 0.058340618 0.059032023 0.061169650 0.062522029 0.069565069 0.072291708 0.073222298 0.076215110 0.077584311 0.078181205 0.079390537 0.081279621 0.082789079 0.091134952 0.093087843 0.096810196 0.099756058 0.102980762 0.103782568 0.106675974 0.109080317 0.111648176 0.114215105 0.116766370 0.126391663 0.130959664 0.134941561 0.138465285 0.145287020 0.149528159 0.153346006 0.155154166 0.166278128 0.171143812 0.172498112 0.175131642 0.182159326 0.196492325 0.197486463 0.212197850 0.215822452 0.227393363 0.233999227 0.244666818 0.256992862 0.266651046 0.314462891 0.322992967 0.353988583 0.405845983 0.420688555 0.455473784 0.505664577 0.543955530 0.568695245 0.601633923 0.635183992 0.675191982 0.686724841 0.745746850 0.748168491 0.750953171 0.759504065 0.771788531 0.773180231 0.787334746 0.788601164 0.799987309 0.809155292 0.816013916 0.823637966 0.826443227 0.836743144 0.851508177 0.865624571 0.865810501 0.872315133 0.897956683 0.899358285 0.900995771 0.906542756 0.911962516 0.923837378 0.932259154 0.966954024 0.989832458 1.375158487 1.501029010</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">110</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.77043035" y3="2.01226725" z3="5.14948604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.02385285" y3="2.77573403" z3="4.3894519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23226576" y3="2.2539952" z3="5.54800207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49911215" y3="2.11450852" z3="5.97351717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.79642624" y3="0.61051988" z3="4.53994914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.53396168" y3="-0.13215035" z3="5.31389688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.01335726" y3="0.53599154" z3="3.75925358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.14324053" y3="0.231886" z3="3.91216821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.06367844" y3="-0.78605" z3="3.48372564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.32543035" y3="0.91291613" z3="3.05555042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.36993888" y3="0.28332783" z3="4.83646201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.27164677" y3="0.12872535" z3="4.2188487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45611088" y3="1.27732689" z3="5.31462268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.42853539" y3="-0.79350897" z3="5.92466449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53767565" y3="-1.69356168" z3="8.10787413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47459764" y3="-2.27934248" z3="8.08689867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44469278" y3="-1.26690305" z3="9.12992852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35357554" y3="-2.65480859" z3="7.89643408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.32343023" y3="-3.39745023" z3="8.72237585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41246771" y3="-2.07340727" z3="7.96696938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40017037" y3="-3.39684919" z3="6.56081883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.36892115" y3="-2.655257" z3="5.74268528">
                           <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="-0.28395794" y3="-4.42481539" z3="6.35933051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.46473575" y3="-4.96702848" z3="5.41362786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33010025" y3="-5.18731689" z3="7.16190777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.12188332" y3="-3.82467257" z3="6.31657299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18520763" y3="-3.03533751" z3="5.54462548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40069154" y3="-3.36425698" z3="7.28190319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88337392" y3="-4.5915721" z3="6.08004481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25271915" y3="-1.72649386" z3="5.78480891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65024971" y3="-0.59772869" z3="7.08615994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84121032" y3="0.13811069" z3="7.06150079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78082245" y3="2.40992623" z3="8.40008968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.62087142" y3="2.99993148" z3="7.97938697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90050989" y3="3.06998708" z3="8.46811982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.06405279" y3="2.097563" z3="9.42207474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4524175" y3="1.19561181" z3="7.52813757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.35750241" y3="0.57100995" z3="7.40881342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.17101229" y3="1.54131481" z3="6.52079451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.32093109" y3="0.32487267" z3="8.07150153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.28118933" y3="-0.60434156" z3="7.47631882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.52866335" y3="0.01961178" z3="9.11001778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.95572346" y3="1.03074132" z3="8.04094286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.77992611" y3="2.08851333" z3="7.426221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30797374" y3="0.78943586" z3="8.91964871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7704,2.0123,5.1495;-1.0239,2.7757,4.3895;.2323,2.254,5.548;-1.4991,2.1145,5.9735;-.7964,.6105,4.5399;-.534,-.1322,5.3139;-.0134,.536,3.7593;-2.1432,.2319,3.9122;-2.0637,-.7861,3.4837;-2.3254,.9129,3.0556;-3.3699,.2833,4.8365;-4.2716,.1287,4.2188;-3.4561,1.2773,5.3146;-3.4285,-.7935,5.9247;-2.5377,-1.6936,8.1079;-3.4746,-2.2793,8.0869;-2.4447,-1.2669,9.1299;-1.3536,-2.6548,7.8964;-1.3234,-3.3975,8.7224;-.4125,-2.0734,7.967;-1.4002,-3.3968,6.5608;-1.3689,-2.6553,5.7427;-2.3816,-3.8905,6.4618;-.284,-4.4248,6.3593;-.4647,-4.967,5.4136;-.3301,-5.1873,7.1619;1.1219,-3.8247,6.3166;1.1852,-3.0353,5.5446;1.4007,-3.3643,7.2819;1.8834,-4.5916,6.08;-4.2527,-1.7265,5.7848;-2.6502,-.5977,7.0862;-1.8412,.1381,7.0615;-6.7808,2.4099,8.4001;-7.6209,2.9999,7.9794;-5.9005,3.07,8.4681;-7.0641,2.0976,9.4221;-6.4524,1.1956,7.5281;-7.3575,.571,7.4088;-6.171,1.5413,6.5208;-5.3209,.3249,8.0715;-5.2812,-.6043,7.4763;-5.5287,.0196,9.11;-3.9557,1.0307,8.0409;-3.7799,2.0885,7.4262;-3.308,.7894,8.9196;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722074099279</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008029043698 0.001259938981 0.028709418875 0.008512325938</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.014537105 -0.004371916 0.000190443 0.000483550 0.000738335 0.000821931 0.001369649 0.001978764 0.002510228 0.002882598 0.003813586 0.004858910 0.005597104 0.006475191 0.007111350 0.007430530 0.007753080 0.009127293 0.009540229 0.010427957 0.011463496 0.014575815 0.015463294 0.018539846 0.019987155 0.021893147 0.024947233 0.026930983 0.033808969 0.034342550 0.034788688 0.038566991 0.040453938 0.043229720 0.044390239 0.045588973 0.046590473 0.049617435 0.049774024 0.050336846 0.051711991 0.052960374 0.053378341 0.055278683 0.058340840 0.059066290 0.061170829 0.062529073 0.069589480 0.072504582 0.073262631 0.076216378 0.077618828 0.078192367 0.079482739 0.081272194 0.082785000 0.091139361 0.093098197 0.096810317 0.099763935 0.103780535 0.104719133 0.107440083 0.109096592 0.111655911 0.114293408 0.116767159 0.126556585 0.130961913 0.134963029 0.138470544 0.145544045 0.150235091 0.153338861 0.155984791 0.166283317 0.171146648 0.172534744 0.175139207 0.182160280 0.196712802 0.198157596 0.212196784 0.215883468 0.227543564 0.234439960 0.244663495 0.256996269 0.266971347 0.314467009 0.323005837 0.353993915 0.406058941 0.421209460 0.455808567 0.505809113 0.545659688 0.568809568 0.601689060 0.635191776 0.677122939 0.686748728 0.745754923 0.748177771 0.750953431 0.759504483 0.771788544 0.774761417 0.787344558 0.788701220 0.800009611 0.809330191 0.816031106 0.823639119 0.826446248 0.837210415 0.851538437 0.865630207 0.865956912 0.872318277 0.897997969 0.899393437 0.901160258 0.906549299 0.911980737 0.923842093 0.932300992 0.971596518 0.989879301 1.375231513 1.501029591</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">111</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.77300538" y3="2.01123094" z3="5.15191048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.02831206" y3="2.77652663" z3="4.39431227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23149517" y3="2.25062675" z3="5.54690248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49796086" y3="2.11331552" z3="5.97907943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.80370169" y3="0.61040253" z3="4.54040989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.54024516" y3="-0.13360328" z3="5.31237609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.02326931" y3="0.5357817" z3="3.75767669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.15322216" y3="0.23457566" z3="3.91696535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.07704359" y3="-0.78316013" z3="3.48780026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.33701992" y3="0.91632263" z3="3.06153171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.37642504" y3="0.2870425" z3="4.84612652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.28134012" y3="0.13654403" z3="4.23185318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.45800357" y3="1.28009886" z3="5.32723119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.43265941" y3="-0.79307335" z3="5.93149359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53542179" y3="-1.70102193" z3="8.10879991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47234496" y3="-2.28764717" z3="8.08699249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44248107" y3="-1.27710217" z3="9.13201621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35004245" y3="-2.65963198" z3="7.89471642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31884236" y3="-3.40460709" z3="8.71826454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41080425" y3="-2.07672183" z3="7.96694494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39540191" y3="-3.39813024" z3="6.55717937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.36646435" y3="-2.6544799" z3="5.73969301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37806239" y3="-3.89297949" z3="6.4588241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27764505" y3="-4.42507278" z3="6.35223303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.46228192" y3="-4.96579399" z3="5.40324128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32464054" y3="-5.18934327" z3="7.15357644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.12817363" y3="-3.82464495" z3="6.31306764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19166031" y3="-3.03024168" z3="5.54709424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4013973" y3="-3.37046229" z3="7.28018164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88955816" y3="-4.58978774" z3="6.07520466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25909542" y3="-1.72396131" z3="5.79166227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64917501" y3="-0.60272318" z3="7.09066622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84013338" y3="0.13346539" z3="7.06603057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77936431" y3="2.41539554" z3="8.37295261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.61518742" y3="2.99542949" z3="7.95137121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90069862" y3="3.07760294" z3="8.44737443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.06946786" y3="2.11373003" z3="9.39862816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4483243" y3="1.19840532" z3="7.51608198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.35163025" y3="0.56972716" z3="7.3973527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.15784708" y3="1.53204515" z3="6.50607985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31914376" y3="0.33052094" z3="8.08158432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27211917" y3="-0.61661863" z3="7.5008689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54789265" y3="0.0483212" z3="9.13666708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.95177947" y3="1.03003429" z3="8.05403715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.77469511" y3="2.08972615" z3="7.44320455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.30305825" y3="0.78439326" z3="8.92962717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.773,2.0112,5.1519;-1.0283,2.7765,4.3943;.2315,2.2506,5.5469;-1.498,2.1133,5.9791;-.8037,.6104,4.5404;-.5402,-.1336,5.3124;-.0233,.5358,3.7577;-2.1532,.2346,3.917;-2.077,-.7832,3.4878;-2.337,.9163,3.0615;-3.3764,.287,4.8461;-4.2813,.1365,4.2319;-3.458,1.2801,5.3272;-3.4327,-.7931,5.9315;-2.5354,-1.701,8.1088;-3.4723,-2.2876,8.087;-2.4425,-1.2771,9.132;-1.35,-2.6596,7.8947;-1.3188,-3.4046,8.7183;-.4108,-2.0767,7.9669;-1.3954,-3.3981,6.5572;-1.3665,-2.6545,5.7397;-2.3781,-3.893,6.4588;-.2776,-4.4251,6.3522;-.4623,-4.9658,5.4032;-.3246,-5.1893,7.1536;1.1282,-3.8246,6.3131;1.1917,-3.0302,5.5471;1.4014,-3.3705,7.2802;1.8896,-4.5898,6.0752;-4.2591,-1.724,5.7917;-2.6492,-.6027,7.0907;-1.8401,.1335,7.066;-6.7794,2.4154,8.373;-7.6152,2.9954,7.9514;-5.9007,3.0776,8.4474;-7.0695,2.1137,9.3986;-6.4483,1.1984,7.5161;-7.3516,.5697,7.3974;-6.1578,1.532,6.5061;-5.3191,.3305,8.0816;-5.2721,-.6166,7.5009;-5.5479,.0483,9.1367;-3.9518,1.03,8.054;-3.7747,2.0897,7.4432;-3.3031,.7844,8.9296;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722081198525</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008577969139 0.001472703625 0.049487388333 0.008512261398</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.014568707 -0.005435137 0.000190476 0.000484690 0.000743458 0.000826095 0.001370192 0.001985145 0.002510847 0.002906342 0.003814522 0.004858887 0.005599816 0.006509517 0.007117663 0.007447635 0.007753116 0.009134615 0.009554759 0.010551962 0.011472037 0.014568767 0.015476518 0.018655593 0.019998172 0.021898212 0.024955278 0.026933246 0.033824247 0.034638738 0.035952251 0.038940950 0.040447067 0.043276505 0.045569887 0.045780164 0.046725176 0.049641857 0.049774438 0.050345932 0.051712059 0.052967629 0.053403173 0.055290852 0.058340172 0.059089517 0.061160903 0.062527424 0.069625793 0.072994546 0.073772141 0.076214685 0.077613131 0.078212268 0.079475463 0.081302869 0.082845556 0.091222247 0.093450941 0.096811722 0.099800644 0.103788487 0.105570493 0.108626541 0.109172642 0.111668150 0.114398877 0.116767239 0.126537790 0.130963171 0.135001928 0.138473648 0.145643040 0.150353973 0.153383816 0.157879941 0.166287979 0.171147892 0.172535471 0.175138491 0.182162957 0.196796907 0.198801993 0.212200085 0.215905490 0.227705174 0.235741191 0.244692584 0.256994038 0.266947584 0.314481831 0.323007057 0.353997084 0.406913966 0.421828039 0.456076850 0.505818226 0.547557612 0.568888644 0.601740135 0.635192721 0.682476121 0.686755139 0.745770402 0.748177469 0.750958406 0.759505121 0.771788132 0.776057811 0.787407950 0.788796309 0.800014741 0.809517288 0.816041626 0.823831257 0.826449419 0.839420151 0.851550038 0.865683873 0.866544125 0.872320240 0.898002494 0.899395059 0.901160722 0.906549160 0.911982838 0.923841307 0.932635130 0.974305722 0.989910130 1.375285428 1.501057586</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">112</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.77616973" y3="2.01059841" z3="5.15425443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.03431334" y3="2.77739793" z3="4.39889307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23042621" y3="2.24850394" z3="5.54498206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49729261" y3="2.11181013" z3="5.98490693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.81085967" y3="0.61077983" z3="4.54097136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.54627734" y3="-0.1348264" z3="5.31103899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.03316501" y3="0.53599667" z3="3.75528977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.1628497" y3="0.2379546" z3="3.92145236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.08944981" y3="-0.77913285" z3="3.49026789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.3488449" y3="0.92143331" z3="3.06762234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.38259629" y3="0.29021843" z3="4.85474117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.28862105" y3="0.14254559" z3="4.24277535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46069072" y3="1.28224381" z3="5.33766254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.43714471" y3="-0.7927937" z3="5.93739429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5336595" y3="-1.70670916" z3="8.10973328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46974499" y3="-2.29459375" z3="8.08672459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4405979" y3="-1.2853897" z3="9.13417343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34736256" y3="-2.66342784" z3="7.89280738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.31487965" y3="-3.41026713" z3="8.71452233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40826804" y3="-2.07966498" z3="7.96577932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39330809" y3="-3.39920481" z3="6.55344748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.36456714" y3="-2.6540595" z3="5.73786931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37531049" y3="-3.89429764" z3="6.45451269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27523865" y3="-4.42502595" z3="6.34627202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.4565097" y3="-4.96241452" z3="5.39657016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32167643" y3="-5.19175589" z3="7.14515246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13062245" y3="-3.82432075" z3="6.31034891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19697431" y3="-3.02828783" z3="5.54651373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40540353" y3="-3.37181363" z3="7.27949844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89221415" y3="-4.58883066" z3="6.07192232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26387043" y3="-1.72352241" z3="5.7966698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6493216" y3="-0.60633251" z3="7.09409719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84063412" y3="0.13012386" z3="7.0698034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78180376" y3="2.42505821" z3="8.35558308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.61503755" y3="3.00754387" z3="7.90188382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90150566" y3="3.08460984" z3="8.42876657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.08738754" y3="2.13579282" z3="9.38094454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.43662293" y3="1.19097976" z3="7.51477835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.34166374" y3="0.56682074" z3="7.39012218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.13156133" y3="1.51101299" z3="6.49963323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31750278" y3="0.32933662" z3="8.09724264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27257042" y3="-0.60974854" z3="7.52629457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.54582452" y3="0.05710203" z3="9.14339812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94873943" y3="1.02721272" z3="8.06850797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.76774488" y3="2.08707982" z3="7.46053766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29842077" y3="0.77472043" z3="8.94152472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7762,2.0106,5.1543;-1.0343,2.7774,4.3989;.2304,2.2485,5.545;-1.4973,2.1118,5.9849;-.8109,.6108,4.541;-.5463,-.1348,5.311;-.0332,.536,3.7553;-2.1628,.238,3.9215;-2.0894,-.7791,3.4903;-2.3488,.9214,3.0676;-3.3826,.2902,4.8547;-4.2886,.1425,4.2428;-3.4607,1.2822,5.3377;-3.4371,-.7928,5.9374;-2.5337,-1.7067,8.1097;-3.4697,-2.2946,8.0867;-2.4406,-1.2854,9.1342;-1.3474,-2.6634,7.8928;-1.3149,-3.4103,8.7145;-.4083,-2.0797,7.9658;-1.3933,-3.3992,6.5534;-1.3646,-2.6541,5.7379;-2.3753,-3.8943,6.4545;-.2752,-4.425,6.3463;-.4565,-4.9624,5.3966;-.3217,-5.1918,7.1452;1.1306,-3.8243,6.3103;1.197,-3.0283,5.5465;1.4054,-3.3718,7.2795;1.8922,-4.5888,6.0719;-4.2639,-1.7235,5.7967;-2.6493,-.6063,7.0941;-1.8406,.1301,7.0698;-6.7818,2.4251,8.3556;-7.615,3.0075,7.9019;-5.9015,3.0846,8.4288;-7.0874,2.1358,9.3809;-6.4366,1.191,7.5148;-7.3417,.5668,7.3901;-6.1316,1.511,6.4996;-5.3175,.3293,8.0972;-5.2726,-.6097,7.5263;-5.5458,.0571,9.1434;-3.9487,1.0272,8.0685;-3.7677,2.0871,7.4605;-3.2984,.7747,8.9415;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722100356096</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008139473638 0.001561285396 0.031853031971 0.008512674783</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.015125829 -0.005769175 0.000192450 0.000484563 0.000743292 0.000826203 0.001370200 0.001985144 0.002524068 0.002948250 0.003815255 0.004859171 0.005607370 0.006557652 0.007122223 0.007446366 0.007755380 0.009152980 0.009578321 0.010793911 0.011480226 0.014582369 0.015487424 0.018700964 0.019995638 0.021913296 0.024965423 0.026939516 0.033829335 0.034664319 0.037311202 0.039230508 0.040534103 0.043275183 0.045561025 0.046306107 0.047289056 0.049649436 0.049774193 0.050357828 0.051712631 0.052989030 0.053416612 0.055322007 0.058339912 0.059087491 0.061157495 0.062528364 0.069643166 0.073089492 0.074548463 0.076220779 0.077674083 0.078322772 0.079910753 0.081546436 0.083206979 0.091504763 0.095462724 0.096812231 0.099969105 0.103875880 0.105965999 0.109032018 0.110509196 0.111666190 0.114482392 0.116767341 0.126574734 0.130962994 0.135016555 0.138474753 0.145639572 0.150366490 0.153487848 0.159925119 0.166287656 0.171148774 0.172564104 0.175164799 0.182163525 0.196812698 0.198800576 0.212203716 0.215903098 0.227734337 0.238352564 0.244785564 0.257005170 0.267950596 0.314561895 0.323018011 0.354010211 0.408577439 0.422343318 0.456101741 0.505825722 0.548295808 0.568894611 0.601764660 0.635194465 0.686750416 0.688266832 0.745776403 0.748183820 0.750971922 0.759504999 0.771788732 0.776633925 0.787443021 0.788815582 0.800014659 0.809622742 0.816041461 0.824274983 0.826458200 0.843875326 0.851554262 0.865714773 0.867582638 0.872322154 0.898005407 0.899456164 0.901298798 0.906579862 0.911982847 0.923919441 0.934728108 0.975060336 0.989937835 1.375373097 1.501070718</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">113</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.77956868" y3="2.00918426" z3="5.15783713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.03934044" y3="2.77662802" z3="4.40425424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22874487" y3="2.24546651" z3="5.54464441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49716521" y3="2.11081628" z3="5.99132236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.81849276" y3="0.61005656" z3="4.54301625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.55317266" y3="-0.13693343" z3="5.31165864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.04308627" y3="0.53460645" z3="3.75510643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.17284525" y3="0.24094031" z3="3.92625433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.10245664" y3="-0.77518092" z3="3.49189882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.36051784" y3="0.9274198" z3="3.07512641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.38918889" y3="0.29278965" z3="4.86409682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.29875122" y3="0.14837137" z3="4.2554431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46341777" y3="1.28345227" z3="5.35110391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.43975532" y3="-0.79350309" z3="5.94345666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53364149" y3="-1.70881772" z3="8.11347638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46806936" y3="-2.29911166" z3="8.09046133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43964387" y3="-1.29080202" z3="9.13904377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34558822" y3="-2.66236539" z3="7.89093074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.30898064" y3="-3.41091182" z3="8.71138885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40776645" y3="-2.07674585" z3="7.96287902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.3923653" y3="-3.39521078" z3="6.55043092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.36258278" y3="-2.64833702" z3="5.73679074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37390499" y3="-3.88919196" z3="6.44891843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27526721" y3="-4.42141852" z3="6.34217731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45600037" y3="-4.95638247" z3="5.39097587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32366721" y3="-5.19016542" z3="7.13850937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13084761" y3="-3.82162198" z3="6.30806871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19621058" y3="-3.02488274" z3="5.54416749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40542633" y3="-3.37106924" z3="7.27753869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89179043" y3="-4.58649041" z3="6.06728596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26115499" y3="-1.72869797" z3="5.79989564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65472976" y3="-0.60437086" z3="7.10178016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84573719" y3="0.13160629" z3="7.07640558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77180655" y3="2.42719695" z3="8.32588686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.59528331" y3="3.00376632" z3="7.87661507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89038788" y3="3.08525902" z3="8.40219815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.0859917" y3="2.14584855" z3="9.34909151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.4280184" y3="1.19023628" z3="7.50079816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.33145698" y3="0.562418" z3="7.38018049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.12208482" y3="1.50329795" z3="6.49249915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31493204" y3="0.32983625" z3="8.10359187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.27039631" y3="-0.6323583" z3="7.55081431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.5568848" y3="0.07612783" z3="9.15955855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.94077096" y3="1.01763428" z3="8.07798302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.75492245" y3="2.08291709" z3="7.47703625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29719367" y3="0.7591495" z3="8.95529038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7796,2.0092,5.1578;-1.0393,2.7766,4.4043;.2287,2.2455,5.5446;-1.4972,2.1108,5.9913;-.8185,.6101,4.543;-.5532,-.1369,5.3117;-.0431,.5346,3.7551;-2.1728,.2409,3.9263;-2.1025,-.7752,3.4919;-2.3605,.9274,3.0751;-3.3892,.2928,4.8641;-4.2988,.1484,4.2554;-3.4634,1.2835,5.3511;-3.4398,-.7935,5.9435;-2.5336,-1.7088,8.1135;-3.4681,-2.2991,8.0905;-2.4396,-1.2908,9.139;-1.3456,-2.6624,7.8909;-1.309,-3.4109,8.7114;-.4078,-2.0767,7.9629;-1.3924,-3.3952,6.5504;-1.3626,-2.6483,5.7368;-2.3739,-3.8892,6.4489;-.2753,-4.4214,6.3422;-.456,-4.9564,5.391;-.3237,-5.1902,7.1385;1.1308,-3.8216,6.3081;1.1962,-3.0249,5.5442;1.4054,-3.3711,7.2775;1.8918,-4.5865,6.0673;-4.2612,-1.7287,5.7999;-2.6547,-.6044,7.1018;-1.8457,.1316,7.0764;-6.7718,2.4272,8.3259;-7.5953,3.0038,7.8766;-5.8904,3.0853,8.4022;-7.086,2.1458,9.3491;-6.428,1.1902,7.5008;-7.3315,.5624,7.3802;-6.1221,1.5033,6.4925;-5.3149,.3298,8.1036;-5.2704,-.6324,7.5508;-5.5569,.0761,9.1596;-3.9408,1.0176,8.078;-3.7549,2.0829,7.477;-3.2972,.7591,8.9553;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722178309906</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007008645766 0.001274251343 0.046510448845 0.008511326337</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.016943630 -0.002902959 0.000193503 0.000486919 0.000792772 0.000829822 0.001370463 0.001999511 0.002526053 0.002991476 0.003815249 0.004871275 0.005607816 0.006569002 0.007122928 0.007464787 0.007756000 0.009159808 0.009635659 0.010851469 0.011484153 0.014601618 0.015485002 0.018695532 0.019997941 0.021914551 0.024972735 0.026938749 0.033833140 0.034681837 0.037853993 0.039294110 0.040708947 0.043275320 0.045592711 0.046350028 0.047571513 0.049647798 0.049774424 0.050363977 0.051713258 0.052991424 0.053418238 0.055334548 0.058339059 0.059097741 0.061148047 0.062528804 0.069651101 0.073112387 0.074706856 0.076227383 0.077708896 0.078354621 0.080102575 0.081736188 0.083515256 0.091623333 0.096811017 0.097685002 0.100353783 0.103967272 0.106034018 0.109051942 0.111639482 0.112287026 0.114544668 0.116770799 0.126687776 0.130963096 0.135016150 0.138479546 0.145647792 0.150434972 0.153583831 0.161135588 0.166288772 0.171164360 0.172558622 0.175163706 0.182163201 0.196819388 0.198794020 0.212255746 0.215916248 0.227733127 0.241333864 0.244957368 0.257006490 0.268867508 0.314737719 0.323052279 0.354021948 0.409470092 0.422536227 0.456113233 0.505852491 0.548336002 0.568894417 0.601772399 0.635194950 0.686757736 0.690890489 0.745776765 0.748199214 0.750989050 0.759510884 0.771789063 0.777022306 0.787444635 0.788826717 0.800018454 0.809657553 0.816041701 0.824631013 0.826465923 0.848623729 0.851580207 0.865740557 0.868342523 0.872345266 0.898015136 0.899584220 0.901505747 0.906594418 0.911983028 0.924072351 0.937883497 0.975547132 0.989941694 1.375641581 1.501605221</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">114</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78085775" y3="2.00861564" z3="5.15992911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.04297399" y3="2.77822969" z3="4.4088935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22939087" y3="2.24270268" z3="5.54308555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49469429" y3="2.10957563" z3="5.99673006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.82440436" y3="0.61052222" z3="4.54309021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.55727116" y3="-0.1378784" z3="5.30977897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0518757" y3="0.53511035" z3="3.75234994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.18187042" y3="0.244123" z3="3.93119591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.11491511" y3="-0.77174173" z3="3.49635779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.3705199" y3="0.9309824" z3="3.08108462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.39511642" y3="0.29766874" z3="4.8729617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.30655117" y3="0.15600459" z3="4.26710223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46481867" y3="1.28800534" z3="5.36061576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.44533969" y3="-0.79021079" z3="5.95080155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53045143" y3="-1.7145966" z3="8.11439061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46524787" y3="-2.30452367" z3="8.09005556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43647256" y3="-1.29859183" z3="9.14088609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3428102" y3="-2.66780038" z3="7.89017374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.30728347" y3="-3.41834045" z3="8.70809053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40476008" y3="-2.08273205" z3="7.96399763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38991643" y3="-3.39769182" z3="6.54770441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.36208754" y3="-2.64899344" z3="5.73482644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37267729" y3="-3.89223804" z3="6.44779433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27196619" y3="-4.42298491" z3="6.33537222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45422484" y3="-4.95537829" z3="5.38201976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31946792" y3="-5.1940409" z3="7.13028578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13413736" y3="-3.82251383" z3="6.30347413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19918044" y3="-3.02135941" z3="5.54433475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40757792" y3="-3.37695074" z3="7.2755499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89617587" y3="-4.58579701" z3="6.05942994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2691813" y3="-1.72171732" z3="5.80744972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65171452" y3="-0.60875771" z3="7.10567146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84220081" y3="0.12643728" z3="7.07919807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77692446" y3="2.43138679" z3="8.30599584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.60025581" y3="3.0033841" z3="7.83010462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89882122" y3="3.09336478" z3="8.38360416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.09916602" y3="2.16355786" z3="9.33156319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.42149238" y3="1.18392382" z3="7.49715219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.32421304" y3="0.55714383" z3="7.3690457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.0980447" y3="1.48246555" z3="6.4819715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31217548" y3="0.33410047" z3="8.11995011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.26110541" y3="-0.63047228" z3="7.57791625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.55771279" y3="0.09386567" z3="9.17157831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93795351" y3="1.02132335" z3="8.09414727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.75075742" y3="2.08503156" z3="7.49515533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.29013796" y3="0.75824247" z3="8.9650218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.7809,2.0086,5.1599;-1.043,2.7782,4.4089;.2294,2.2427,5.5431;-1.4947,2.1096,5.9967;-.8244,.6105,4.5431;-.5573,-.1379,5.3098;-.0519,.5351,3.7523;-2.1819,.2441,3.9312;-2.1149,-.7717,3.4964;-2.3705,.931,3.0811;-3.3951,.2977,4.873;-4.3066,.156,4.2671;-3.4648,1.288,5.3606;-3.4453,-.7902,5.9508;-2.5305,-1.7146,8.1144;-3.4652,-2.3045,8.0901;-2.4365,-1.2986,9.1409;-1.3428,-2.6678,7.8902;-1.3073,-3.4183,8.7081;-.4048,-2.0827,7.964;-1.3899,-3.3977,6.5477;-1.3621,-2.649,5.7348;-2.3727,-3.8922,6.4478;-.272,-4.423,6.3354;-.4542,-4.9554,5.382;-.3195,-5.194,7.1303;1.1341,-3.8225,6.3035;1.1992,-3.0214,5.5443;1.4076,-3.377,7.2755;1.8962,-4.5858,6.0594;-4.2692,-1.7217,5.8074;-2.6517,-.6088,7.1057;-1.8422,.1264,7.0792;-6.7769,2.4314,8.306;-7.6003,3.0034,7.8301;-5.8988,3.0934,8.3836;-7.0992,2.1636,9.3316;-6.4215,1.1839,7.4972;-7.3242,.5571,7.369;-6.098,1.4825,6.482;-5.3122,.3341,8.12;-5.2611,-.6305,7.5779;-5.5577,.0939,9.1716;-3.938,1.0213,8.0941;-3.7508,2.085,7.4952;-3.2901,.7582,8.965;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722245215705</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005626362100 0.000969758728 0.032133359654 0.008511714169</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.016957217 -0.002312011 0.000195391 0.000490024 0.000821722 0.000902981 0.001372446 0.002045145 0.002533618 0.003011038 0.003818889 0.004903056 0.005608302 0.006580947 0.007123607 0.007493216 0.007761003 0.009161431 0.009665751 0.010884538 0.011484054 0.014617116 0.015498725 0.018732819 0.020000687 0.021913737 0.024982410 0.026938898 0.033836851 0.034705687 0.037960012 0.039291922 0.040813026 0.043276713 0.045583934 0.046364913 0.047898795 0.049649593 0.049774171 0.050367355 0.051713341 0.052990661 0.053419764 0.055332201 0.058339748 0.059175017 0.061250621 0.062575240 0.069659790 0.073115344 0.074679726 0.076225318 0.077703493 0.078360637 0.080117745 0.081799397 0.083579618 0.091645724 0.096811138 0.098117990 0.100534031 0.103967622 0.106045105 0.109055529 0.111636090 0.112484206 0.114536845 0.116773270 0.126663504 0.130966817 0.135018189 0.138484939 0.145659951 0.150462029 0.153652305 0.161304092 0.166321970 0.171221585 0.172808497 0.175479194 0.182169067 0.196820058 0.198927524 0.212348074 0.215946021 0.227732312 0.243414489 0.245858040 0.257034325 0.269375229 0.314891946 0.323096638 0.354023039 0.409438398 0.422529467 0.456149102 0.505878185 0.548402666 0.568894447 0.601775637 0.635197202 0.686762282 0.690910419 0.745778827 0.748203626 0.750993191 0.759524218 0.771796378 0.777633633 0.787484476 0.788870068 0.800020927 0.809664187 0.816049095 0.825005042 0.826465612 0.849188438 0.851582615 0.865757268 0.868464259 0.872362885 0.898015137 0.899638940 0.901499831 0.906602917 0.911983670 0.924145904 0.940477483 0.976328125 0.989942837 1.375787183 1.502374366</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">115</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78232674" y3="2.00681218" z3="5.16092277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.04925785" y3="2.77793064" z3="4.41303645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23141297" y3="2.23907015" z3="5.53719126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49006689" y3="2.10704648" z3="6.00361285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.83153839" y3="0.60994355" z3="4.54149371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.56286261" y3="-0.14042835" z3="5.30566428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.06271796" y3="0.53445901" z3="3.74706357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.19243786" y3="0.24771047" z3="3.9348472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.13037504" y3="-0.76806668" z3="3.49850847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.38415122" y3="0.93640504" z3="3.08632487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40066304" y3="0.30274089" z3="4.88351091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.31651899" y3="0.16616991" z3="4.28204307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46485076" y3="1.29225412" z3="5.37421467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.44679067" y3="-0.78952167" z3="5.95823998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52827" y3="-1.72065372" z3="8.11535703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46246806" y3="-2.31093462" z3="8.08877541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43468801" y3="-1.30822534" z3="9.1434343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34053534" y3="-2.67336939" z3="7.88873261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.30481197" y3="-3.4265885" z3="8.70477844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40237067" y3="-2.08858389" z3="7.9646077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38651415" y3="-3.3985627" z3="6.54392279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.35684055" y3="-2.64670559" z3="5.7348607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36765506" y3="-3.89260728" z3="6.43953519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26867657" y3="-4.42295318" z3="6.33024811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.44709744" y3="-4.9522285" z3="5.37595113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31731332" y3="-5.19662429" z3="7.12205794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13736895" y3="-3.8221978" z3="6.3015315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20496574" y3="-3.02087833" z3="5.54337369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41119981" y3="-3.37690234" z3="7.27428589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89877739" y3="-4.58527493" z3="6.05786882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27406272" y3="-1.71996652" z3="5.81527343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64924297" y3="-0.61267276" z3="7.10877625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84161204" y3="0.12509908" z3="7.08490699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77709042" y3="2.43869597" z3="8.27946293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.594393" y3="3.00241041" z3="7.79797126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89887773" y3="3.09936105" z3="8.36007407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.11092139" y3="2.1794422" z3="9.30286573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.41142601" y3="1.1806686" z3="7.48738855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.31133634" y3="0.54903191" z3="7.36323977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.08894457" y3="1.47068252" z3="6.4773143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31050806" y3="0.33647181" z3="8.1292166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25927414" y3="-0.62834245" z3="7.60048468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.57164026" y3="0.1150102" z3="9.18901752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93610112" y3="1.02147017" z3="8.10954945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.74284538" y3="2.08895573" z3="7.51821356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28761838" y3="0.74490299" z3="8.97813785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.7823,2.0068,5.1609;-1.0493,2.7779,4.413;.2314,2.2391,5.5372;-1.4901,2.107,6.0036;-.8315,.6099,4.5415;-.5629,-.1404,5.3057;-.0627,.5345,3.7471;-2.1924,.2477,3.9348;-2.1304,-.7681,3.4985;-2.3842,.9364,3.0863;-3.4007,.3027,4.8835;-4.3165,.1662,4.282;-3.4649,1.2923,5.3742;-3.4468,-.7895,5.9582;-2.5283,-1.7207,8.1154;-3.4625,-2.3109,8.0888;-2.4347,-1.3082,9.1434;-1.3405,-2.6734,7.8887;-1.3048,-3.4266,8.7048;-.4024,-2.0886,7.9646;-1.3865,-3.3986,6.5439;-1.3568,-2.6467,5.7349;-2.3677,-3.8926,6.4395;-.2687,-4.423,6.3302;-.4471,-4.9522,5.376;-.3173,-5.1966,7.1221;1.1374,-3.8222,6.3015;1.205,-3.0209,5.5434;1.4112,-3.3769,7.2743;1.8988,-4.5853,6.0579;-4.2741,-1.72,5.8153;-2.6492,-.6127,7.1088;-1.8416,.1251,7.0849;-6.7771,2.4387,8.2795;-7.5944,3.0024,7.798;-5.8989,3.0994,8.3601;-7.1109,2.1794,9.3029;-6.4114,1.1807,7.4874;-7.3113,.549,7.3632;-6.0889,1.4707,6.4773;-5.3105,.3365,8.1292;-5.2593,-.6283,7.6005;-5.5716,.115,9.189;-3.9361,1.0215,8.1095;-3.7428,2.089,7.5182;-3.2876,.7449,8.9781;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722265199089</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006697349114 0.001369301741 0.041959715429 0.008512983589</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.017736887 -0.004751040 0.000195384 0.000490005 0.000823090 0.000943278 0.001374617 0.002060810 0.002533058 0.003021214 0.003838275 0.004930148 0.005610714 0.006595919 0.007123671 0.007489852 0.007796060 0.009161622 0.009675764 0.010915539 0.011485037 0.014628491 0.015598052 0.019087189 0.020009816 0.021919391 0.024986018 0.026941727 0.033840684 0.034709480 0.037950648 0.039297203 0.040872453 0.043278412 0.045643790 0.046362248 0.048136251 0.049671763 0.049776178 0.050367713 0.051718060 0.052989265 0.053420093 0.055364637 0.058343290 0.059310423 0.061635812 0.062745480 0.069674167 0.073113943 0.074672441 0.076224617 0.077707117 0.078370013 0.080492288 0.081810467 0.083588191 0.091705820 0.096811648 0.098103870 0.100538831 0.104004017 0.106244124 0.109055614 0.111645514 0.112530272 0.114577631 0.116772752 0.126763807 0.130973513 0.135018388 0.138490568 0.145658181 0.150459750 0.153676997 0.161337808 0.166439392 0.171279229 0.173489928 0.177346281 0.182202739 0.196819725 0.199547409 0.212380414 0.215984777 0.227732452 0.244185159 0.249940925 0.257057028 0.269440320 0.314909555 0.323185041 0.354027271 0.409808228 0.422695244 0.456162578 0.505920365 0.548845621 0.568895137 0.601775614 0.635203189 0.686767037 0.692019689 0.745778900 0.748204232 0.750993356 0.759526156 0.771810871 0.778296056 0.787511133 0.788972543 0.800021295 0.809738393 0.816070924 0.826001270 0.826530699 0.849424294 0.851583882 0.865769121 0.869506818 0.872362762 0.898016620 0.899637293 0.901517390 0.906626385 0.911984076 0.924147239 0.942379106 0.977317492 0.989940236 1.375874709 1.502514701</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">116</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78463351" y3="2.00538859" z3="5.16314647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05066305" y3="2.77796133" z3="4.41711293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.22909598" y3="2.23527005" z3="5.53791026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.49030247" y3="2.10609487" z3="6.00589757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.83906237" y3="0.60931337" z3="4.54272104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.57117902" y3="-0.14262042" z3="5.30529562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.07240356" y3="0.53251193" z3="3.74675922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.20248473" y3="0.25155286" z3="3.93951582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.14341363" y3="-0.76287888" z3="3.49980701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.39557259" y3="0.9431291" z3="3.09370903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40690239" y3="0.30592546" z3="4.89258511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.32402611" y3="0.17188207" z3="4.29415683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46731345" y3="1.29415051" z3="5.38563464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45098468" y3="-0.78880061" z3="5.96430748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52695965" y3="-1.72288255" z3="8.11861447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46104015" y3="-2.31454039" z3="8.09305034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43208965" y3="-1.31227807" z3="9.14734649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33795285" y3="-2.67260917" z3="7.88794856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29990683" y3="-3.42791329" z3="8.70203564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40128434" y3="-2.08599996" z3="7.96393198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38536363" y3="-3.39410428" z3="6.54121018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.35563455" y3="-2.64034641" z3="5.73330457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36869729" y3="-3.88619725" z3="6.43684889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26887602" y3="-4.41974581" z3="6.32467536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.4512886" y3="-4.94732591" z3="5.36821808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31896821" y3="-5.19446089" z3="7.11531697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13744717" y3="-3.82063453" z3="6.29805889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20499694" y3="-3.01817466" z3="5.5406818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40756166" y3="-3.3769082" z3="7.27097099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89887824" y3="-4.58365807" z3="6.05544608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27312616" y3="-1.72283286" z3="5.81876977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65202925" y3="-0.61257708" z3="7.11480089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84618906" y3="0.1269045" z3="7.0910898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76923122" y3="2.43585976" z3="8.25835305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.58051327" y3="3.00280093" z3="7.75601154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88955028" y3="3.0967342" z3="8.33650676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.11512257" y3="2.18619003" z3="9.28005079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.40516594" y3="1.17799904" z3="7.48196892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.30627618" y3="0.54851131" z3="7.35106105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.05810846" y3="1.45360661" z3="6.4630558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.31001115" y3="0.33828517" z3="8.14340503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.25369176" y3="-0.64693142" z3="7.63088461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.57198031" y3="0.12690255" z3="9.19527989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93192592" y3="1.01661129" z3="8.12389649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.73577954" y3="2.08484891" z3="7.53575985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2862444" y3="0.73644246" z3="8.99077567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.7846,2.0054,5.1631;-1.0507,2.778,4.4171;.2291,2.2353,5.5379;-1.4903,2.1061,6.0059;-.8391,.6093,4.5427;-.5712,-.1426,5.3053;-.0724,.5325,3.7468;-2.2025,.2516,3.9395;-2.1434,-.7629,3.4998;-2.3956,.9431,3.0937;-3.4069,.3059,4.8926;-4.324,.1719,4.2942;-3.4673,1.2942,5.3856;-3.451,-.7888,5.9643;-2.527,-1.7229,8.1186;-3.461,-2.3145,8.0931;-2.4321,-1.3123,9.1473;-1.338,-2.6726,7.8879;-1.2999,-3.4279,8.702;-.4013,-2.086,7.9639;-1.3854,-3.3941,6.5412;-1.3556,-2.6403,5.7333;-2.3687,-3.8862,6.4368;-.2689,-4.4197,6.3247;-.4513,-4.9473,5.3682;-.319,-5.1945,7.1153;1.1374,-3.8206,6.2981;1.205,-3.0182,5.5407;1.4076,-3.3769,7.271;1.8989,-4.5837,6.0554;-4.2731,-1.7228,5.8188;-2.652,-.6126,7.1148;-1.8462,.1269,7.0911;-6.7692,2.4359,8.2584;-7.5805,3.0028,7.756;-5.8896,3.0967,8.3365;-7.1151,2.1862,9.2801;-6.4052,1.178,7.482;-7.3063,.5485,7.3511;-6.0581,1.4536,6.4631;-5.31,.3383,8.1434;-5.2537,-.6469,7.6309;-5.572,.1269,9.1953;-3.9319,1.0166,8.1239;-3.7358,2.0848,7.5358;-3.2862,.7364,8.9908;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722246304863</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009078681433 0.002064129258 0.032563785329 0.008512060153</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020725802 -0.006830710 0.000195456 0.000490201 0.000823260 0.001020492 0.001375026 0.002094165 0.002533562 0.003026662 0.003851363 0.004932179 0.005611742 0.006597151 0.007129351 0.007521603 0.007815874 0.009165593 0.009740490 0.010963701 0.011484709 0.014648834 0.015683826 0.019579201 0.020025402 0.021942943 0.024985893 0.026942368 0.033842238 0.034709276 0.038032521 0.039361294 0.040876460 0.043278197 0.045835502 0.046367448 0.048169710 0.049686053 0.049775558 0.050367700 0.051717298 0.052988568 0.053422286 0.055400204 0.058342576 0.059342715 0.061917136 0.063228682 0.069713331 0.073113603 0.074733013 0.076223898 0.077712649 0.078370231 0.080580035 0.081827410 0.083639454 0.091760056 0.096811464 0.098139284 0.100536250 0.104039461 0.106538292 0.109067953 0.111672224 0.112997527 0.114714031 0.116772897 0.126876771 0.130973741 0.135019457 0.138489572 0.145659114 0.150461239 0.153695228 0.161378161 0.166600305 0.171325330 0.173806741 0.181116163 0.182702999 0.196819338 0.200261589 0.212377448 0.215996615 0.227731241 0.244422397 0.256945936 0.258788933 0.270748758 0.314913481 0.323267958 0.354028400 0.411589561 0.424049035 0.456192337 0.505948992 0.550741063 0.568921952 0.601786839 0.635204079 0.686768039 0.694270330 0.745779499 0.748204480 0.750995751 0.759527266 0.771830077 0.778514969 0.787510375 0.789109067 0.800021169 0.809918262 0.816077002 0.826428005 0.829466445 0.850292606 0.851602337 0.865772641 0.872301939 0.872367961 0.898021460 0.899637863 0.901513767 0.906626619 0.911985361 0.924146939 0.946296686 0.979574401 0.989969428 1.375898321 1.502513869</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">117</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78459246" y3="2.00476849" z3="5.16426235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05391986" y3="2.77914498" z3="4.42060846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23237687" y3="2.23249878" z3="5.53417491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48575185" y3="2.10479301" z3="6.0121671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84376352" y3="0.6097387" z3="4.54208287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.57319935" y3="-0.14361558" z3="5.30280861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.08068312" y3="0.5330211" z3="3.74198077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.21033793" y3="0.25473994" z3="3.94417267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.1549869" y3="-0.75956398" z3="3.50431842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40445557" y3="0.94693271" z3="3.09952801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41122172" y3="0.31084183" z3="4.9009678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.33106219" y3="0.17955311" z3="4.30558112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46736011" y3="1.29942333" z3="5.39322793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45498091" y3="-0.7855716" z3="5.97181145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52268796" y3="-1.72907643" z3="8.11874971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45711187" y3="-2.31935881" z3="8.09138178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42812151" y3="-1.31930077" z3="9.14791217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33532971" y3="-2.6803888" z3="7.88797528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29950184" y3="-3.4377521" z3="8.69969091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39721673" y3="-2.09556187" z3="7.9663115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38337546" y3="-3.39786944" z3="6.53890413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.35375823" y3="-2.64139682" z3="5.73361675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36639895" y3="-3.88972451" z3="6.43344035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.2666118" y3="-4.42224522" z3="6.31887724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.44599545" y3="-4.94570968" z3="5.36120661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31556463" y3="-5.20027967" z3="7.10681954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13998397" y3="-3.82221951" z3="6.29449855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20749899" y3="-3.01683664" z3="5.53984927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41224501" y3="-3.38209958" z3="7.27038398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90259269" y3="-4.58471107" z3="6.04735469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28592293" y3="-1.71224821" z3="5.82836359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64379512" y3="-0.62063649" z3="7.11434913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8401035" y3="0.12092959" z3="7.09276838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77890417" y3="2.44464856" z3="8.23240786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.58749815" y3="2.99688426" z3="7.72344776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90327918" y3="3.10729784" z3="8.32027292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.12934665" y3="2.20732114" z3="9.25753323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.39486875" y3="1.16699152" z3="7.47088371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.29290493" y3="0.53585289" z3="7.34141357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.05789253" y3="1.43936627" z3="6.46614345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30386702" y3="0.34159132" z3="8.15288896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24126886" y3="-0.64156637" z3="7.65118885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.57877885" y3="0.14870426" z3="9.21308219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93162103" y3="1.02624316" z3="8.14127547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.73159906" y3="2.09326311" z3="7.55725065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27902598" y3="0.73363949" z3="8.99995362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.7846,2.0048,5.1643;-1.0539,2.7791,4.4206;.2324,2.2325,5.5342;-1.4858,2.1048,6.0122;-.8438,.6097,4.5421;-.5732,-.1436,5.3028;-.0807,.533,3.742;-2.2103,.2547,3.9442;-2.155,-.7596,3.5043;-2.4045,.9469,3.0995;-3.4112,.3108,4.901;-4.3311,.1796,4.3056;-3.4674,1.2994,5.3932;-3.455,-.7856,5.9718;-2.5227,-1.7291,8.1187;-3.4571,-2.3194,8.0914;-2.4281,-1.3193,9.1479;-1.3353,-2.6804,7.888;-1.2995,-3.4378,8.6997;-.3972,-2.0956,7.9663;-1.3834,-3.3979,6.5389;-1.3538,-2.6414,5.7336;-2.3664,-3.8897,6.4334;-.2666,-4.4222,6.3189;-.446,-4.9457,5.3612;-.3156,-5.2003,7.1068;1.14,-3.8222,6.2945;1.2075,-3.0168,5.5398;1.4122,-3.3821,7.2704;1.9026,-4.5847,6.0474;-4.2859,-1.7122,5.8284;-2.6438,-.6206,7.1143;-1.8401,.1209,7.0928;-6.7789,2.4446,8.2324;-7.5875,2.9969,7.7234;-5.9033,3.1073,8.3203;-7.1293,2.2073,9.2575;-6.3949,1.167,7.4709;-7.2929,.5359,7.3414;-6.0579,1.4394,6.4661;-5.3039,.3416,8.1529;-5.2413,-.6416,7.6512;-5.5788,.1487,9.2131;-3.9316,1.0262,8.1413;-3.7316,2.0933,7.5573;-3.279,.7336,9;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722311929404</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009391115505 0.001989778703 0.035105980634 0.008512409620</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.023625555 -0.005925128 0.000198244 0.000490345 0.000824685 0.001140016 0.001377330 0.002107802 0.002533816 0.003028964 0.003869964 0.004982573 0.005615008 0.006642321 0.007156122 0.007593504 0.007840686 0.009165810 0.009767639 0.010960811 0.011491027 0.014660849 0.015726258 0.019882890 0.020144602 0.021966484 0.025045599 0.026942505 0.033842321 0.034715359 0.038088140 0.039417009 0.040876198 0.043287189 0.045807744 0.046403706 0.048424275 0.049691200 0.049781290 0.050378621 0.051724057 0.052990218 0.053433661 0.055403675 0.058343559 0.059343042 0.061902516 0.063278394 0.069743880 0.073119656 0.075266733 0.076231367 0.077715671 0.078423438 0.081104218 0.081857539 0.084185554 0.091835023 0.096811941 0.098125344 0.100549055 0.104036644 0.106696583 0.109071228 0.111680199 0.112953015 0.114701655 0.116772467 0.126855866 0.130979012 0.135019171 0.138499822 0.145657615 0.150457970 0.153695737 0.161518337 0.166691252 0.171352534 0.173865341 0.181824580 0.184793674 0.196833278 0.200214959 0.212395578 0.216006153 0.227731262 0.244574334 0.257057094 0.263028543 0.275398476 0.315035182 0.323268953 0.354029838 0.413502215 0.426722592 0.456215629 0.505964266 0.554858390 0.569100038 0.601815362 0.635209263 0.686770802 0.694457052 0.745779564 0.748204881 0.751000302 0.759530973 0.771837799 0.778731232 0.787542428 0.789123270 0.800028616 0.809968113 0.816078436 0.826434325 0.832162355 0.851594077 0.855265866 0.865775701 0.872358741 0.874600846 0.898087760 0.899638967 0.902237085 0.906716852 0.912000082 0.924156171 0.950866000 0.980779132 0.990132400 1.375988415 1.502907480</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">118</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78652004" y3="2.00305054" z3="5.16639487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05636119" y3="2.7794721" z3="4.42539455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23217645" y3="2.22709812" z3="5.53308489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48397076" y3="2.10409329" z3="6.01690738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85133879" y3="0.60908965" z3="4.54164709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.58081993" y3="-0.14586859" z3="5.30044353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.09081853" y3="0.53194565" z3="3.73995304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2203924" y3="0.25808408" z3="3.9474042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.16907044" y3="-0.75577036" z3="3.50550798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41701668" y3="0.95256322" z3="3.10479263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41685817" y3="0.3144833" z3="4.91077085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.3415294" y3="0.18715515" z3="4.32024822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46848466" y3="1.30208852" z3="5.40672905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45556103" y3="-0.78536258" z3="5.97920623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51925247" y3="-1.73056815" z3="8.1217619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45342815" y3="-2.32126977" z3="8.09474329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42339081" y3="-1.32261337" z3="9.15169971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33207108" y3="-2.68172754" z3="7.88750915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29482345" y3="-3.44093795" z3="8.6979013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39422158" y3="-2.09691918" z3="7.96590406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38205641" y3="-3.39571422" z3="6.53706408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.35215273" y3="-2.63674613" z3="5.7342944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36538484" y3="-3.88589356" z3="6.43019579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26660853" y3="-4.4206901" z3="6.31385996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.44727597" y3="-4.94196848" z3="5.35495363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31652959" y3="-5.20033907" z3="7.09976106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.14013199" y3="-3.8214903" z3="6.29001864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20779623" y3="-3.01446594" z3="5.53763573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41189797" y3="-3.3837257" z3="7.26628139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90183536" y3="-4.5832032" z3="6.04176261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28696313" y3="-1.71369378" z3="5.83686841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64293867" y3="-0.62036497" z3="7.11853121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84136776" y3="0.12383957" z3="7.09835453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77226382" y3="2.44152505" z3="8.21181474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.57717423" y3="2.99183155" z3="7.68834178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89734324" y3="3.10680838" z3="8.29516058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.13245317" y3="2.20814841" z3="9.22837536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.38891835" y3="1.16884568" z3="7.46718304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.28446878" y3="0.53041708" z3="7.33156796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.02428021" y3="1.42187477" z3="6.44568385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30621074" y3="0.34368238" z3="8.16510693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.24039547" y3="-0.63640796" z3="7.674401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.59349955" y3="0.16252153" z3="9.22430218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.93012868" y3="1.02247984" z3="8.15706372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.72606448" y3="2.09298201" z3="7.57799506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27739892" y3="0.72211724" z3="9.01330669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.7865,2.0031,5.1664;-1.0564,2.7795,4.4254;.2322,2.2271,5.5331;-1.484,2.1041,6.0169;-.8513,.6091,4.5416;-.5808,-.1459,5.3004;-.0908,.5319,3.74;-2.2204,.2581,3.9474;-2.1691,-.7558,3.5055;-2.417,.9526,3.1048;-3.4169,.3145,4.9108;-4.3415,.1872,4.3202;-3.4685,1.3021,5.4067;-3.4556,-.7854,5.9792;-2.5193,-1.7306,8.1218;-3.4534,-2.3213,8.0947;-2.4234,-1.3226,9.1517;-1.3321,-2.6817,7.8875;-1.2948,-3.4409,8.6979;-.3942,-2.0969,7.9659;-1.3821,-3.3957,6.5371;-1.3522,-2.6367,5.7343;-2.3654,-3.8859,6.4302;-.2666,-4.4207,6.3139;-.4473,-4.942,5.355;-.3165,-5.2003,7.0998;1.1401,-3.8215,6.29;1.2078,-3.0145,5.5376;1.4119,-3.3837,7.2663;1.9018,-4.5832,6.0418;-4.287,-1.7137,5.8369;-2.6429,-.6204,7.1185;-1.8414,.1238,7.0984;-6.7723,2.4415,8.2118;-7.5772,2.9918,7.6883;-5.8973,3.1068,8.2952;-7.1325,2.2081,9.2284;-6.3889,1.1688,7.4672;-7.2845,.5304,7.3316;-6.0243,1.4219,6.4457;-5.3062,.3437,8.1651;-5.2404,-.6364,7.6744;-5.5935,.1625,9.2243;-3.9301,1.0225,8.1571;-3.7261,2.093,7.578;-3.2774,.7221,9.0133;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722335195992</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.014214030864 0.002278464964 0.042249285346 0.008512502318</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.023513213 -0.009773436 0.000198408 0.000491977 0.000830104 0.001210466 0.001385827 0.002107632 0.002542741 0.003033719 0.003870796 0.004983381 0.005638137 0.006644391 0.007167548 0.007589343 0.007837868 0.009169288 0.009846612 0.011065003 0.011516059 0.014683256 0.015730591 0.019926951 0.020270849 0.021985776 0.025102237 0.026943486 0.033843927 0.034713166 0.038086306 0.039416930 0.040893817 0.043291111 0.045899901 0.046419484 0.049383794 0.049773777 0.050152285 0.050585363 0.051757212 0.053013387 0.053435021 0.055409322 0.058347003 0.059387667 0.061931201 0.063287162 0.069745766 0.073126689 0.075292525 0.076231343 0.077771313 0.078461668 0.081733273 0.082556457 0.089321354 0.092083548 0.096812617 0.098687476 0.101004419 0.104191255 0.106785777 0.109072981 0.111681990 0.113916798 0.115199772 0.116781884 0.126949982 0.131010023 0.135018590 0.138512097 0.145657782 0.150460154 0.153701152 0.161739331 0.166697480 0.171349775 0.173860536 0.181807724 0.184783036 0.196866904 0.201431162 0.212403178 0.216014533 0.227832498 0.244673686 0.257143909 0.262783041 0.278369389 0.315037438 0.323288491 0.354033833 0.413929404 0.427596605 0.456217659 0.506217324 0.560755208 0.569367465 0.601815862 0.635220048 0.686776513 0.695769704 0.745782700 0.748205367 0.751001422 0.759536280 0.771849095 0.781341223 0.787599031 0.789128904 0.800038515 0.809977751 0.816083810 0.826437353 0.832157941 0.851620073 0.865757313 0.866467614 0.872359435 0.875186365 0.898166104 0.899648573 0.904308589 0.907317537 0.912005945 0.924157426 0.953686388 0.980781201 0.990186566 1.376246802 1.503341888</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">119</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78831778" y3="2.00130265" z3="5.16934056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05783246" y3="2.77918908" z3="4.42958059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.2313024" y3="2.22292036" z3="5.53430233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48402476" y3="2.10254613" z3="6.02091763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85787155" y3="0.60829214" z3="4.54368438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.58809668" y3="-0.14837978" z3="5.30104098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.09915633" y3="0.52983368" z3="3.74004925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.22962134" y3="0.26151942" z3="3.95272638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.18134185" y3="-0.75108645" z3="3.50748446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42777267" y3="0.95830908" z3="3.11235211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42265171" y3="0.31757013" z3="4.92005559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.34706546" y3="0.19177719" z3="4.33176043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47111701" y3="1.30374361" z3="5.41824154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.45870526" y3="-0.78399201" z3="5.98582897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51708665" y3="-1.72963955" z3="8.12692966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45126954" y3="-2.32125856" z3="8.10288261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41810615" y3="-1.32308942" z3="9.15715124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32956664" y3="-2.6785116" z3="7.88704797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.28913616" y3="-3.43936129" z3="8.69571719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39230919" y3="-2.09274098" z3="7.96369572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38295325" y3="-3.38954586" z3="6.53511032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.35291529" y3="-2.62938109" z3="5.733395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36791122" y3="-3.87752773" z3="6.42936913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27002186" y3="-4.41635406" z3="6.30816814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45479346" y3="-4.93555748" z3="5.3479862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32069444" y3="-5.19709747" z3="7.09283783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13744605" y3="-3.81997375" z3="6.28490326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20735738" y3="-3.01290181" z3="5.53327681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40886451" y3="-3.38233534" z3="7.26083868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89755293" y3="-4.58266794" z3="6.03839448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28209394" y3="-1.71725017" z3="5.84076112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64631654" y3="-0.61712287" z3="7.12682583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84590544" y3="0.12810268" z3="7.10509507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76419984" y3="2.44204097" z3="8.18502107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.56108831" y3="2.99250576" z3="7.64609249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88607124" y3="3.10172534" z3="8.27530298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.14353211" y3="2.22309646" z3="9.20925853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.37320259" y3="1.15499792" z3="7.45273055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.27102467" y3="0.52547033" z3="7.31939645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-6.01587673" y3="1.41036672" z3="6.4516373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.30127072" y3="0.3414747" z3="8.17078749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.23413161" y3="-0.66393804" z3="7.69772227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.59400054" y3="0.17022579" z3="9.2252625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9232206" y3="1.01474508" z3="8.16695481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.71554159" y3="2.08695596" z3="7.5930593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27867689" y3="0.71145829" z3="9.02691103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.7883,2.0013,5.1693;-1.0578,2.7792,4.4296;.2313,2.2229,5.5343;-1.484,2.1025,6.0209;-.8579,.6083,4.5437;-.5881,-.1484,5.301;-.0992,.5298,3.74;-2.2296,.2615,3.9527;-2.1813,-.7511,3.5075;-2.4278,.9583,3.1124;-3.4227,.3176,4.9201;-4.3471,.1918,4.3318;-3.4711,1.3037,5.4182;-3.4587,-.784,5.9858;-2.5171,-1.7296,8.1269;-3.4513,-2.3213,8.1029;-2.4181,-1.3231,9.1572;-1.3296,-2.6785,7.887;-1.2891,-3.4394,8.6957;-.3923,-2.0927,7.9637;-1.383,-3.3895,6.5351;-1.3529,-2.6294,5.7334;-2.3679,-3.8775,6.4294;-.27,-4.4164,6.3082;-.4548,-4.9356,5.348;-.3207,-5.1971,7.0928;1.1374,-3.82,6.2849;1.2074,-3.0129,5.5333;1.4089,-3.3823,7.2608;1.8976,-4.5827,6.0384;-4.2821,-1.7173,5.8408;-2.6463,-.6171,7.1268;-1.8459,.1281,7.1051;-6.7642,2.442,8.185;-7.5611,2.9925,7.6461;-5.8861,3.1017,8.2753;-7.1435,2.2231,9.2093;-6.3732,1.155,7.4527;-7.271,.5255,7.3194;-6.0159,1.4104,6.4516;-5.3013,.3415,8.1708;-5.2341,-.6639,7.6977;-5.594,.1702,9.2253;-3.9232,1.0147,8.167;-3.7155,2.087,7.5931;-3.2787,.7115,9.0269;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722355147314</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.016242394136 0.002341034713 0.031378157884 0.008513122478</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.027987479 -0.006446382 0.000198722 0.000492068 0.000830917 0.001227705 0.001385644 0.002130808 0.002549920 0.003039566 0.003872878 0.004990256 0.005644657 0.006666990 0.007167805 0.007609179 0.007841892 0.009170884 0.010046531 0.011232399 0.011551227 0.014685255 0.015733123 0.019947093 0.020372467 0.022009656 0.025099570 0.026943014 0.033843763 0.034734931 0.038086978 0.039419489 0.040952839 0.043291193 0.045928612 0.046417771 0.049467650 0.049781863 0.050285876 0.051180010 0.051804823 0.053027033 0.053440207 0.055424149 0.058345662 0.059399548 0.061939432 0.063304392 0.069746581 0.073131176 0.075406679 0.076233254 0.077779660 0.078461670 0.081729458 0.082619919 0.091605613 0.094812637 0.096813900 0.099544468 0.102439962 0.104632228 0.107101112 0.109090567 0.111681823 0.114374607 0.116751912 0.120814161 0.126972820 0.131056514 0.135019258 0.138513349 0.145697352 0.150465809 0.153700406 0.161943208 0.166701714 0.171370103 0.173869650 0.181814729 0.184786621 0.196876776 0.203803550 0.212401316 0.216011874 0.228012633 0.244762502 0.257180520 0.263265148 0.279506996 0.315062968 0.323359409 0.354061716 0.414244295 0.427987901 0.456218324 0.506609677 0.567836568 0.570979619 0.601833958 0.635220859 0.686779572 0.697898634 0.745786260 0.748206000 0.751002274 0.759540006 0.771871950 0.784337199 0.787677571 0.789157421 0.800039891 0.810032181 0.816097620 0.826439734 0.832414064 0.851641220 0.865775693 0.872349319 0.873550239 0.886363932 0.898183452 0.899703369 0.905576700 0.908852855 0.912031530 0.924205736 0.956149207 0.981340804 0.990189288 1.376285818 1.503372425</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">120</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78834126" y3="2.0005651" z3="5.17074067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05921685" y3="2.77945044" z3="4.43281757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23290405" y3="2.22023751" z3="5.53227342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.48061467" y3="2.10152258" z3="6.02519732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86259695" y3="0.60853551" z3="4.54358674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.59029853" y3="-0.14950735" z3="5.29890711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.10762354" y3="0.53008802" z3="3.73592347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.23724585" y3="0.2647669" z3="3.95778909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.19271062" y3="-0.7477546" z3="3.51257385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43668912" y3="0.96237236" z3="3.1186955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42660076" y3="0.32207494" z3="4.92881701">
                           <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>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38720457" y3="-2.09969732" z3="7.96422825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.3815944" y3="-3.39104163" z3="6.53304194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45257639" y3="-4.93264279" z3="5.34094507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32054916" y3="-5.20201708" z3="7.08376541">
                           <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>
                        <atom elementType="H" id="a30" x3="1.8982182" y3="-4.58568892" z3="6.02766427">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29142799" y3="-1.7088962" z3="5.85077906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6394542" y3="-0.622347" z3="7.1285798">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84125507" y3="0.12491798" z3="7.10834094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89824811" y3="3.10973119" z3="8.25302587">
                           <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>
                        <atom elementType="H" id="a40" x3="-5.99073857" y3="1.38959561" z3="6.43268489">
                           <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="-5.22591173" y3="-0.65438216" z3="7.72215402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92584384" y3="1.02313909" z3="8.18671165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.71442711" y3="2.09490483" z3="7.61681036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27402081" y3="0.70800197" z3="9.03795537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" 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:-.7883,2.0006,5.1707;-1.0592,2.7795,4.4328;.2329,2.2202,5.5323;-1.4806,2.1015,6.0252;-.8626,.6085,4.5436;-.5903,-.1495,5.2989;-.1076,.5301,3.7359;-2.2372,.2648,3.9578;-2.1927,-.7478,3.5126;-2.4367,.9624,3.1187;-3.4266,.3221,4.9288;-4.354,.1979,4.3437;-3.4722,1.3086,5.4259;-3.4611,-.7809,5.9941;-2.5115,-1.7336,8.1288;-3.4459,-2.3243,8.1051;-2.4111,-1.3276,9.1591;-1.3259,-2.6837,7.8869;-1.2863,-3.4465,8.6937;-.3872,-2.0997,7.9642;-1.3816,-3.391,6.533;-1.3514,-2.6282,5.7339;-2.3671,-3.8775,6.4267;-.2697,-4.4177,6.3025;-.4526,-4.9326,5.3409;-.3205,-5.202,7.0838;1.1386,-3.8222,6.2807;1.2076,-3.0124,5.5307;1.4131,-3.3887,7.2587;1.8982,-4.5857,6.0277;-4.2914,-1.7089,5.8508;-2.6395,-.6223,7.1286;-1.8413,.1249,7.1083;-6.7725,2.4446,8.1629;-7.5646,2.9846,7.6202;-5.8982,3.1097,8.253;-7.1457,2.2299,9.1779;-6.3728,1.1537,7.4481;-7.265,.5143,7.3063;-5.9907,1.3896,6.4327;-5.3009,.3459,8.1866;-5.2259,-.6544,7.7222;-5.6013,.1884,9.2414;-3.9258,1.0231,8.1867;-3.7144,2.0949,7.6168;-3.274,.708,9.038;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722518680465</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008013766360 0.001471788202 0.051351365318 0.008513097705</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.029579827 -0.004498503 0.000205553 0.000509434 0.000836625 0.001250501 0.001385701 0.002132190 0.002550125 0.003047680 0.003910537 0.005024120 0.005644605 0.006753544 0.007186138 0.007640889 0.007855978 0.009172026 0.010182499 0.011371566 0.011681407 0.014685613 0.015741821 0.019970557 0.020494568 0.022043517 0.025108360 0.026945461 0.033845142 0.034746811 0.038092410 0.039459881 0.041110333 0.043294621 0.045928490 0.046435782 0.049476152 0.049788811 0.050282732 0.051199299 0.051797710 0.053025412 0.053465460 0.055423586 0.058345221 0.059399308 0.061956390 0.063347629 0.069762662 0.073129927 0.075938451 0.076278985 0.077785153 0.078561277 0.082039866 0.082682369 0.091693034 0.096717471 0.096981849 0.099858954 0.103128575 0.104876735 0.107699393 0.109108255 0.111682738 0.114394421 0.116753834 0.121760142 0.129584460 0.131064087 0.135020020 0.138521481 0.145871938 0.150767971 0.153778167 0.161974336 0.166713025 0.171393316 0.173869740 0.181843484 0.185034212 0.196876185 0.203867573 0.212404961 0.216026780 0.228084779 0.244805825 0.257180446 0.263217904 0.279576132 0.315116508 0.323355701 0.354065156 0.414734717 0.428491205 0.456250548 0.506698652 0.568957843 0.575392462 0.601911105 0.635227202 0.686779867 0.697998347 0.745786698 0.748208937 0.751005108 0.759542659 0.771892303 0.784422493 0.787678996 0.789161345 0.800045004 0.810091678 0.816105834 0.826442431 0.832548259 0.851663508 0.865777319 0.872358239 0.873557579 0.897344494 0.898571162 0.900345167 0.905584406 0.909064872 0.912174069 0.924249264 0.956821124 0.981496841 0.990253594 1.376315841 1.503568467</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">121</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78877669" y3="1.99859994" z3="5.17257088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05986417" y3="2.77952102" z3="4.43662436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23445723" y3="2.21467359" z3="5.5313313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.47787175" y3="2.10107419" z3="6.02959379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86897495" y3="0.60719401" z3="4.54424095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.59717609" y3="-0.15186499" z3="5.2982976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.11629907" y3="0.52755238" z3="3.73571355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24609502" y3="0.26731793" z3="3.96259771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.20575023" y3="-0.74488889" z3="3.51608344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44745348" y3="0.96673854" z3="3.12527483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43115263" y3="0.32601817" z3="4.93987614">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47178856" y3="1.31216178" z3="5.4400637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46146423" y3="-0.77959343" z3="6.0031418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5063006" y3="-1.73423009" z3="8.13354371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44066725" y3="-2.32521935" z3="8.11227241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4021951" y3="-1.33000572" z3="9.16436504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32108978" y3="-2.68428441" z3="7.8865278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.27934615" y3="-3.44863544" z3="8.69180369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38298267" y3="-2.10011532" z3="7.96294328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38080638" y3="-3.38897468" z3="6.53174376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.35281022" y3="-2.62468669" z3="5.73355046">
                           <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="-0.27039476" y3="-4.41673729" z3="6.29549855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45828698" y3="-4.92962304" z3="5.33256623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32064126" y3="-5.20215628" z3="7.07581933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13850708" y3="-3.82272334" z3="6.27247182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20755608" y3="-3.01046284" z3="5.52571236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41170033" y3="-3.39267125" z3="7.25092095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89716456" y3="-4.5851566" z3="6.01874087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29113371" y3="-1.7090148" z3="5.86025489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63812941" y3="-0.62089508" z3="7.13524896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84135296" y3="0.12839641" z3="7.11534218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76620997" y3="2.44003293" z3="8.13941108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.55538654" y3="2.98129165" z3="7.56888214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.8920624" y3="3.10454905" z3="8.23413858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.1653526" y3="2.23702092" z3="9.15652063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35930525" y3="1.14642669" z3="7.4388322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.25087359" y3="0.50644848" z3="7.29604574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.97799983" y3="1.37926249" z3="6.4340812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29970673" y3="0.34687477" z3="8.19086418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.22354861" y3="-0.65365698" z3="7.73895684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.61690884" y3="0.20547098" z3="9.25177304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.92322198" y3="1.02078785" z3="8.19980346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70889771" y3="2.09601573" z3="7.63568813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27468208" y3="0.70151196" z3="9.05125039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.7888,1.9986,5.1726;-1.0599,2.7795,4.4366;.2345,2.2147,5.5313;-1.4779,2.1011,6.0296;-.869,.6072,4.5442;-.5972,-.1519,5.2983;-.1163,.5276,3.7357;-2.2461,.2673,3.9626;-2.2058,-.7449,3.5161;-2.4475,.9667,3.1253;-3.4312,.326,4.9399;-4.3631,.2054,4.3594;-3.4718,1.3122,5.4401;-3.4615,-.7796,6.0031;-2.5063,-1.7342,8.1335;-3.4407,-2.3252,8.1123;-2.4022,-1.33,9.1644;-1.3211,-2.6843,7.8865;-1.2793,-3.4486,8.6918;-.383,-2.1001,7.9629;-1.3808,-3.389,6.5317;-1.3528,-2.6247,5.7336;-2.3672,-3.8743,6.4275;-.2704,-4.4167,6.2955;-.4583,-4.9296,5.3326;-.3206,-5.2022,7.0758;1.1385,-3.8227,6.2725;1.2076,-3.0105,5.5257;1.4117,-3.3927,7.2509;1.8972,-4.5852,6.0187;-4.2911,-1.709,5.8603;-2.6381,-.6209,7.1352;-1.8414,.1284,7.1153;-6.7662,2.44,8.1394;-7.5554,2.9813,7.5689;-5.8921,3.1045,8.2341;-7.1654,2.237,9.1565;-6.3593,1.1464,7.4388;-7.2509,.5064,7.296;-5.978,1.3793,6.4341;-5.2997,.3469,8.1909;-5.2235,-.6537,7.739;-5.6169,.2055,9.2518;-3.9232,1.0208,8.1998;-3.7089,2.096,7.6357;-3.2747,.7015,9.0513;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722542446818</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.015329969707 0.001877882271 0.034969740315 0.008512294588</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.029594643 -0.007700548 0.000205612 0.000523176 0.000841194 0.001253578 0.001386018 0.002131085 0.002555233 0.003060560 0.003915341 0.005020447 0.005645674 0.006759061 0.007185721 0.007646583 0.007877781 0.009172191 0.010217700 0.011405944 0.011838829 0.014686236 0.015744340 0.019981495 0.020555520 0.022071226 0.025111548 0.026947994 0.033845932 0.034745968 0.038095696 0.039602469 0.041302238 0.043301866 0.046017814 0.046493443 0.049472854 0.049789875 0.050301060 0.051270589 0.051841572 0.053053011 0.053486537 0.055420804 0.058344004 0.059408227 0.062040477 0.063548194 0.069773390 0.073129285 0.076104219 0.076370050 0.077830439 0.078752051 0.082296217 0.083357871 0.091731482 0.096804316 0.098842050 0.100456188 0.103662058 0.105088048 0.108230648 0.109136949 0.111684434 0.114393228 0.116753540 0.121890529 0.131061642 0.133310388 0.135124329 0.138568534 0.146195251 0.151869586 0.154408668 0.161974002 0.166714423 0.171392793 0.173869970 0.181990200 0.186877583 0.196886911 0.204395950 0.212426720 0.216023319 0.228093060 0.244899620 0.257298900 0.264519035 0.280229038 0.315112099 0.323356525 0.354066967 0.415494646 0.429542007 0.456296863 0.506711051 0.569108567 0.576816361 0.601976978 0.635270015 0.686781090 0.698283762 0.745792645 0.748217174 0.751007275 0.759543522 0.771901862 0.785011683 0.787695842 0.789163890 0.800050179 0.810146997 0.816108202 0.826447639 0.832547036 0.851684285 0.865778592 0.872360767 0.874143691 0.897721670 0.899288506 0.901388218 0.906245341 0.912060365 0.919323191 0.924247678 0.956891720 0.981518102 0.990349425 1.376542815 1.503681359</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">122</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78921526" y3="1.99693228" z3="5.17546852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.06047599" y3="2.77882158" z3="4.44053215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23580331" y3="2.21002628" z3="5.53127644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.47566005" y3="2.10063638" z3="6.03457683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87504736" y3="0.60612777" z3="4.54677755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.6029386" y3="-0.15438682" z3="5.29959676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12521318" y3="0.52447903" z3="3.73465219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.25540907" y3="0.27058143" z3="3.96944192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.21881917" y3="-0.74071711" z3="3.52012386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45860316" y3="0.97186502" z3="3.13401961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43643114" y3="0.32948478" z3="4.95114839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.36849096" y3="0.21056305" z3="4.37321586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.4737862" y3="1.31416948" z3="5.45302706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46346189" y3="-0.77802574" z3="6.01193718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50254387" y3="-1.73262915" z3="8.14035008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4363606" y3="-2.32473404" z3="8.1227304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39417763" y3="-1.330262" z3="9.17120863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31765336" y3="-2.68111408" z3="7.88569722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.27154533" y3="-3.44680111" z3="8.68959523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37852698" y3="-2.09681373" z3="7.9581312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38259546" y3="-3.38355525" z3="6.52958729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.35365039" y3="-2.61820808" z3="5.73330875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36966296" y3="-3.86648487" z3="6.42607202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27542804" y3="-4.41297539" z3="6.28998842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.46329758" y3="-4.92230901" z3="5.32684994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32625599" y3="-5.20080103" z3="7.06744504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13474841" y3="-3.82251777" z3="6.26618818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20547018" y3="-3.01043132" z3="5.51978065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41480368" y3="-3.39330174" z3="7.24532196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89093236" y3="-4.5871906" z3="6.00912822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28668933" y3="-1.71192426" z3="5.86660076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64093552" y3="-0.61700094" z3="7.14532568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84508103" y3="0.13301514" z3="7.12373437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76714207" y3="2.44570051" z3="8.11015356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54348331" y3="2.97672667" z3="7.54853823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89046258" y3="3.10504876" z3="8.21296264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.16777023" y3="2.24812662" z3="9.12155089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.35263631" y3="1.13889268" z3="7.42714716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.24229783" y3="0.49966969" z3="7.28100803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.9515372" y3="1.35827771" z3="6.41860835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29895613" y3="0.34559184" z3="8.20243981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2198908" y3="-0.66856314" z3="7.763851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.61592495" y3="0.20923007" z3="9.25045672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91976502" y3="1.01460078" z3="8.21161646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70156459" y3="2.08998369" z3="7.65056653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2763396" y3="0.69265213" z3="9.06615049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.7892,1.9969,5.1755;-1.0605,2.7788,4.4405;.2358,2.21,5.5313;-1.4757,2.1006,6.0346;-.875,.6061,4.5468;-.6029,-.1544,5.2996;-.1252,.5245,3.7347;-2.2554,.2706,3.9694;-2.2188,-.7407,3.5201;-2.4586,.9719,3.134;-3.4364,.3295,4.9511;-4.3685,.2106,4.3732;-3.4738,1.3142,5.453;-3.4635,-.778,6.0119;-2.5025,-1.7326,8.1404;-3.4364,-2.3247,8.1227;-2.3942,-1.3303,9.1712;-1.3177,-2.6811,7.8857;-1.2715,-3.4468,8.6896;-.3785,-2.0968,7.9581;-1.3826,-3.3836,6.5296;-1.3537,-2.6182,5.7333;-2.3697,-3.8665,6.4261;-.2754,-4.413,6.29;-.4633,-4.9223,5.3268;-.3263,-5.2008,7.0674;1.1347,-3.8225,6.2662;1.2055,-3.0104,5.5198;1.4148,-3.3933,7.2453;1.8909,-4.5872,6.0091;-4.2867,-1.7119,5.8666;-2.6409,-.617,7.1453;-1.8451,.133,7.1237;-6.7671,2.4457,8.1102;-7.5435,2.9767,7.5485;-5.8905,3.105,8.213;-7.1678,2.2481,9.1216;-6.3526,1.1389,7.4271;-7.2423,.4997,7.281;-5.9515,1.3583,6.4186;-5.299,.3456,8.2024;-5.2199,-.6686,7.7639;-5.6159,.2092,9.2505;-3.9198,1.0146,8.2116;-3.7016,2.09,7.6506;-3.2763,.6927,9.0662;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722558591689</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.017283260003 0.002166255054 0.055027589203 0.008513025564</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.031249216 -0.008000432 0.000205662 0.000528844 0.000843691 0.001298287 0.001395498 0.002131252 0.002560138 0.003062999 0.003917181 0.005021261 0.005645459 0.006778692 0.007189118 0.007647494 0.007877767 0.009172514 0.010226665 0.011405657 0.011828876 0.014687945 0.015744174 0.019980009 0.020546528 0.022076474 0.025113255 0.026949139 0.033847051 0.034748357 0.038105215 0.039782969 0.041456551 0.043300510 0.046004545 0.046529850 0.049474617 0.049790801 0.050322275 0.051478506 0.051949440 0.053087128 0.053506982 0.055420718 0.058343369 0.059408292 0.062079010 0.063711597 0.069772826 0.073129033 0.076102347 0.076369360 0.077842700 0.078825915 0.082326555 0.083770879 0.091773924 0.096813069 0.099314964 0.101199433 0.104019313 0.106869826 0.108774039 0.109305459 0.111684060 0.114404259 0.116753311 0.122238323 0.131062835 0.134777353 0.136862912 0.138752073 0.146500942 0.152758673 0.156574384 0.161992638 0.166714652 0.171399700 0.173880030 0.182087842 0.190522560 0.196920818 0.205270009 0.212587393 0.216052813 0.228163587 0.245148222 0.257407929 0.266227006 0.284430060 0.315159963 0.323355760 0.354087860 0.416204998 0.430413086 0.456435319 0.506765726 0.569149883 0.577089868 0.602061369 0.635300309 0.686781961 0.698797917 0.745802058 0.748219031 0.751007290 0.759543440 0.771933811 0.785946475 0.787722422 0.789228236 0.800050677 0.810332958 0.816110335 0.826464836 0.832722499 0.851711307 0.865783284 0.872400128 0.874130653 0.897718097 0.899394310 0.901484335 0.906443428 0.912113130 0.924234985 0.938441498 0.957904991 0.983705303 0.990580723 1.376715406 1.503692411</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">123</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78808603" y3="1.9957991" z3="5.17742571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05966816" y3="2.77834528" z3="4.44374749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.2377842" y3="2.20682505" z3="5.53033712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.47140483" y3="2.10038119" z3="6.03839503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8793832" y3="0.60566814" z3="4.54826233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.60566076" y3="-0.1557772" z3="5.29960168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13311694" y3="0.52314498" z3="3.73319504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26240334" y3="0.27357001" z3="3.97578046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.22981254" y3="-0.73749858" z3="3.52630112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46681012" y3="0.97607829" z3="3.14192793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43976922" y3="0.33381419" z3="4.9610281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37490613" y3="0.21662856" z3="4.38660362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47392583" y3="1.3185544" z3="5.46253509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46469368" y3="-0.77508216" z3="6.02062323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4965861" y3="-1.73414297" z3="8.14407101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43076676" y3="-2.32583625" z3="8.12917151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38440309" y3="-1.33263528" z3="9.17498954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31307669" y3="-2.68249841" z3="7.88490423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26549181" y3="-3.44972714" z3="8.68703438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3744092" y3="-2.09856654" z3="7.95642623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38178831" y3="-3.38231435" z3="6.52796354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.35488592" y3="-2.61552799" z3="5.73221998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37076276" y3="-3.86353365" z3="6.42660208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27599659" y3="-4.41276967" z3="6.2832974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.46967308" y3="-4.92071507" z3="5.31849612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32697466" y3="-5.20177394" z3="7.05987975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13531676" y3="-3.82429472" z3="6.25827515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20512756" y3="-3.00972385" z3="5.5140202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41305091" y3="-3.39916678" z3="7.23692023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88933049" y3="-4.58957208" z3="5.99872141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28961161" y3="-1.70761089" z3="5.87543809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63677732" y3="-0.61808338" z3="7.15084224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84291834" y3="0.13391729" z3="7.12977351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76416114" y3="2.43823073" z3="8.09193821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54414048" y3="2.96892086" z3="7.49351064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89538129" y3="3.10954439" z3="8.19113458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.17448659" y3="2.25090149" z3="9.09993296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3432442" y3="1.13290852" z3="7.42069528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.23131742" y3="0.48947382" z3="7.26907258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.93929277" y3="1.34620775" z3="6.41929732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29727734" y3="0.34775586" z3="8.20955374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21689943" y3="-0.67174457" z3="7.78539827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.62982481" y3="0.2319164" z3="9.26887316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91972786" y3="1.01729459" z3="8.2254116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69881939" y3="2.09571097" z3="7.67056172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27624299" y3="0.68745988" z3="9.07769764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.7881,1.9958,5.1774;-1.0597,2.7783,4.4437;.2378,2.2068,5.5303;-1.4714,2.1004,6.0384;-.8794,.6057,4.5483;-.6057,-.1558,5.2996;-.1331,.5231,3.7332;-2.2624,.2736,3.9758;-2.2298,-.7375,3.5263;-2.4668,.9761,3.1419;-3.4398,.3338,4.961;-4.3749,.2166,4.3866;-3.4739,1.3186,5.4625;-3.4647,-.7751,6.0206;-2.4966,-1.7341,8.1441;-3.4308,-2.3258,8.1292;-2.3844,-1.3326,9.175;-1.3131,-2.6825,7.8849;-1.2655,-3.4497,8.687;-.3744,-2.0986,7.9564;-1.3818,-3.3823,6.528;-1.3549,-2.6155,5.7322;-2.3708,-3.8635,6.4266;-.276,-4.4128,6.2833;-.4697,-4.9207,5.3185;-.327,-5.2018,7.0599;1.1353,-3.8243,6.2583;1.2051,-3.0097,5.514;1.4131,-3.3992,7.2369;1.8893,-4.5896,5.9987;-4.2896,-1.7076,5.8754;-2.6368,-.6181,7.1508;-1.8429,.1339,7.1298;-6.7642,2.4382,8.0919;-7.5441,2.9689,7.4935;-5.8954,3.1095,8.1911;-7.1745,2.2509,9.0999;-6.3432,1.1329,7.4207;-7.2313,.4895,7.2691;-5.9393,1.3462,6.4193;-5.2973,.3478,8.2096;-5.2169,-.6717,7.7854;-5.6298,.2319,9.2689;-3.9197,1.0173,8.2254;-3.6988,2.0957,7.6706;-3.2762,.6875,9.0777;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722644565688</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.011986367144 0.002058293645 0.032369792698 0.008512338302</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032350464 -0.007424696 0.000205723 0.000528993 0.000851144 0.001311642 0.001433892 0.002136189 0.002560031 0.003067208 0.003919315 0.005021522 0.005654782 0.006808946 0.007190610 0.007651886 0.007883162 0.009183298 0.010347861 0.011407277 0.012007611 0.014695012 0.015769987 0.019990954 0.020581704 0.022076749 0.025121941 0.026970335 0.033848390 0.034748739 0.038164534 0.039915403 0.041638926 0.043308180 0.046180883 0.046547606 0.049497071 0.049793240 0.050325515 0.051661869 0.052195552 0.053121618 0.053574035 0.055427942 0.058341789 0.059410783 0.062081173 0.063796162 0.069778464 0.073128078 0.076115827 0.076418803 0.077840024 0.078821508 0.082331961 0.083750722 0.091850207 0.096819438 0.099334170 0.101281119 0.104015109 0.108355740 0.109093324 0.111637006 0.112699208 0.114452072 0.116760453 0.122200721 0.131063077 0.134776933 0.137252960 0.138861478 0.146575388 0.152880509 0.157354172 0.162001022 0.166726967 0.171422816 0.173893214 0.182106943 0.194666322 0.197012755 0.205233271 0.212814459 0.216096383 0.228466459 0.245739238 0.257494857 0.266482261 0.291603627 0.315243212 0.323379055 0.354086701 0.416518980 0.430625762 0.456516732 0.506930404 0.569151480 0.577228592 0.602123767 0.635300131 0.686791453 0.699423597 0.745808471 0.748219016 0.751009583 0.759544672 0.771992018 0.786011855 0.787726556 0.789326091 0.800069919 0.810538476 0.816115995 0.826493552 0.833835645 0.851721863 0.865797096 0.872474755 0.876591988 0.897748217 0.899400144 0.901481229 0.906505050 0.912116665 0.924234445 0.947893304 0.959823316 0.989219908 0.993466141 1.376813876 1.503704161</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">124</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78887859" y3="1.99440984" z3="5.17897892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.0603283" y3="2.77829065" z3="4.44635765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.23905754" y3="2.20220764" z3="5.52906884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.46927224" y3="2.10085427" z3="6.04237616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88521831" y3="0.60450801" z3="4.54999175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.61216943" y3="-0.15731224" z3="5.30077447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14080213" y3="0.52038393" z3="3.73447957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27012128" y3="0.27558889" z3="3.9810935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.2410396" y3="-0.73503281" z3="3.53045403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47605569" y3="0.97962736" z3="3.1488956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44367621" y3="0.33724472" z3="4.97182679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38248819" y3="0.22288727" z3="4.40134618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47311339" y3="1.32145219" z3="5.47618861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46502463" y3="-0.77348985" z3="6.0297768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49250253" y3="-1.73260958" z3="8.15076662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42557703" y3="-2.32577122" z3="8.13872272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37603443" y3="-1.33339619" z3="9.18189571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30916434" y3="-2.67937092" z3="7.88405095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25684096" y3="-3.44786558" z3="8.68493485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37026809" y3="-2.09474047" z3="7.95192699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38368561" y3="-3.37705994" z3="6.52617475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.35654949" y3="-2.60928539" z3="5.73185941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37320156" y3="-3.85573377" z3="6.4261342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28146102" y3="-4.40982182" z3="6.27761317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47481793" y3="-4.91398903" z3="5.31291674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33244277" y3="-5.20084063" z3="7.05194897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.13095531" y3="-3.82507969" z3="6.25107353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.20076177" y3="-3.00849353" z3="5.50887033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41680629" y3="-3.40316711" z3="7.2317915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88307718" y3="-4.5915112" z3="5.9853565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28515768" y3="-1.70963382" z3="5.88223448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63987136" y3="-0.61299528" z3="7.1613397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84559289" y3="0.1387069" z3="7.13841142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76170708" y3="2.43967971" z3="8.05956842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52661135" y3="2.96334922" z3="7.46976506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88788339" y3="3.10187203" z3="8.16737591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.1958747" y3="2.2643546" z3="9.07389726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.33489817" y3="1.12321415" z3="7.41006634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.22111634" y3="0.47989148" z3="7.25719121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.91639436" y3="1.32504372" z3="6.40673019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29615315" y3="0.3436948" z3="8.22029066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21316023" y3="-0.66739469" z3="7.80374467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.63376076" y3="0.23530276" z3="9.27044912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91534718" y3="1.01000621" z3="8.23880439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69454853" y3="2.08985533" z3="7.68687239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27581595" y3="0.68262529" z3="9.09350123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.7889,1.9944,5.179;-1.0603,2.7783,4.4464;.2391,2.2022,5.5291;-1.4693,2.1009,6.0424;-.8852,.6045,4.55;-.6122,-.1573,5.3008;-.1408,.5204,3.7345;-2.2701,.2756,3.9811;-2.241,-.735,3.5305;-2.4761,.9796,3.1489;-3.4437,.3372,4.9718;-4.3825,.2229,4.4013;-3.4731,1.3215,5.4762;-3.465,-.7735,6.0298;-2.4925,-1.7326,8.1508;-3.4256,-2.3258,8.1387;-2.376,-1.3334,9.1819;-1.3092,-2.6794,7.8841;-1.2568,-3.4479,8.6849;-.3703,-2.0947,7.9519;-1.3837,-3.3771,6.5262;-1.3565,-2.6093,5.7319;-2.3732,-3.8557,6.4261;-.2815,-4.4098,6.2776;-.4748,-4.914,5.3129;-.3324,-5.2008,7.0519;1.131,-3.8251,6.2511;1.2008,-3.0085,5.5089;1.4168,-3.4032,7.2318;1.8831,-4.5915,5.9854;-4.2852,-1.7096,5.8822;-2.6399,-.613,7.1613;-1.8456,.1387,7.1384;-6.7617,2.4397,8.0596;-7.5266,2.9633,7.4698;-5.8879,3.1019,8.1674;-7.1959,2.2644,9.0739;-6.3349,1.1232,7.4101;-7.2211,.4799,7.2572;-5.9164,1.325,6.4067;-5.2962,.3437,8.2203;-5.2132,-.6674,7.8037;-5.6338,.2353,9.2704;-3.9153,1.01,8.2388;-3.6945,2.0899,7.6869;-3.2758,.6826,9.0935;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722657417489</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.014843748004 0.002330943279 0.043380840972 0.008512740785</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032267850 -0.010634568 0.000211944 0.000529821 0.000850759 0.001312926 0.001445875 0.002144798 0.002560371 0.003071007 0.003920773 0.005020098 0.005661710 0.006821900 0.007198458 0.007651561 0.007901364 0.009186868 0.010381862 0.011414012 0.012529064 0.014697242 0.015796607 0.019989281 0.020590617 0.022074207 0.025121583 0.026976644 0.033849305 0.034757033 0.038258895 0.040044892 0.041815454 0.043321053 0.046515591 0.046839871 0.049550889 0.049793217 0.050324466 0.051725171 0.052628019 0.053169974 0.053926386 0.055427248 0.058342498 0.059416467 0.062077650 0.063838105 0.069789846 0.073127523 0.076121318 0.076450092 0.077846453 0.078831008 0.082336834 0.083755368 0.091896174 0.096819823 0.099340780 0.101272064 0.104026714 0.108657718 0.109177034 0.111655943 0.114378753 0.116711632 0.119284090 0.124124274 0.131062927 0.134849638 0.137276535 0.138851359 0.146571260 0.152873789 0.157345670 0.161997905 0.166749441 0.171426274 0.173908777 0.182107675 0.196864234 0.199357285 0.207599267 0.213047680 0.216092072 0.229429395 0.246733693 0.257539285 0.266826505 0.295658872 0.315238255 0.323394879 0.354094568 0.416501036 0.430966347 0.456573011 0.507118073 0.569151118 0.578596467 0.602167367 0.635320214 0.686807564 0.700379223 0.745811792 0.748220659 0.751013722 0.759545978 0.772097729 0.786599588 0.787929263 0.789366083 0.800106181 0.810644309 0.816129134 0.826509215 0.835319863 0.851725886 0.865801249 0.872475408 0.887953744 0.897994266 0.899401417 0.901473291 0.906554601 0.912118981 0.924235187 0.949340828 0.959784631 0.989978805 1.001759521 1.376819863 1.503729682</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">125</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78817314" y3="1.99301663" z3="5.18165198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.06125697" y3="2.77754467" z3="4.45008337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.24221821" y3="2.19798132" z3="5.52711348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.46470317" y3="2.10110788" z3="6.04830272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8904033" y3="0.60338165" z3="4.55269442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.61716841" y3="-0.15951326" z3="5.30265227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14874838" y3="0.51677228" z3="3.73374835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27841325" y3="0.27847346" z3="3.98809243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.25359741" y3="-0.73183467" z3="3.53564488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4859097" y3="0.98365956" z3="3.15713634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44782126" y3="0.34182758" z3="4.98338603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38762258" y3="0.23019672" z3="4.41585909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47280789" y3="1.32481275" z3="5.4898147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46624773" y3="-0.77069827" z3="6.03911643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4881397" y3="-1.73086681" z3="8.15767338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42084622" y3="-2.32525253" z3="8.14951711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3668969" y3="-1.33404007" z3="9.18931152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30500869" y3="-2.67636247" z3="7.88318845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24880927" y3="-3.44612261" z3="8.68243658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36611591" y3="-2.09161407" z3="7.94809637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38464831" y3="-3.37280804" z3="6.52487332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.35824635" y3="-2.6047923" z3="5.73069542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37591775" y3="-3.8495583" z3="6.42762022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28469812" y3="-4.4076176" z3="6.27166467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.48434233" y3="-4.91082067" z3="5.30589049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33587903" y3="-5.19932515" z3="7.04548313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.12928235" y3="-3.82568768" z3="6.24221625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19936643" y3="-3.00765539" z3="5.50223822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41562508" y3="-3.40698562" z3="7.22193488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87854502" y3="-4.59236406" z3="5.97511585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2819986" y3="-1.70984016" z3="5.89024457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64151531" y3="-0.60841907" z3="7.17205612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84695256" y3="0.14260969" z3="7.14712193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76136838" y3="2.43740005" z3="8.04325669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5259583" y3="2.95762265" z3="7.42638422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88943339" y3="3.10169431" z3="8.14934374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.1853416" y3="2.26133621" z3="9.0365142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.32492528" y3="1.11704625" z3="7.40280606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.20993849" y3="0.47225537" z3="7.24490232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.90099381" y3="1.31155395" z3="6.40448035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29603065" y3="0.34798754" z3="8.22270582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2124481" y3="-0.68858357" z3="7.82375183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.64328966" y3="0.25248336" z3="9.27464691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91220483" y3="1.00670027" z3="8.24688535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68502474" y3="2.09095873" z3="7.70247933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27916041" y3="0.67279574" z3="9.10705645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.7882,1.993,5.1817;-1.0613,2.7775,4.4501;.2422,2.198,5.5271;-1.4647,2.1011,6.0483;-.8904,.6034,4.5527;-.6172,-.1595,5.3027;-.1487,.5168,3.7337;-2.2784,.2785,3.9881;-2.2536,-.7318,3.5356;-2.4859,.9837,3.1571;-3.4478,.3418,4.9834;-4.3876,.2302,4.4159;-3.4728,1.3248,5.4898;-3.4662,-.7707,6.0391;-2.4881,-1.7309,8.1577;-3.4208,-2.3253,8.1495;-2.3669,-1.334,9.1893;-1.305,-2.6764,7.8832;-1.2488,-3.4461,8.6824;-.3661,-2.0916,7.9481;-1.3846,-3.3728,6.5249;-1.3582,-2.6048,5.7307;-2.3759,-3.8496,6.4276;-.2847,-4.4076,6.2717;-.4843,-4.9108,5.3059;-.3359,-5.1993,7.0455;1.1293,-3.8257,6.2422;1.1994,-3.0077,5.5022;1.4156,-3.407,7.2219;1.8785,-4.5924,5.9751;-4.282,-1.7098,5.8902;-2.6415,-.6084,7.1721;-1.847,.1426,7.1471;-6.7614,2.4374,8.0433;-7.526,2.9576,7.4264;-5.8894,3.1017,8.1493;-7.1853,2.2613,9.0365;-6.3249,1.117,7.4028;-7.2099,.4723,7.2449;-5.901,1.3116,6.4045;-5.296,.348,8.2227;-5.2124,-.6886,7.8238;-5.6433,.2525,9.2746;-3.9122,1.0067,8.2469;-3.685,2.091,7.7025;-3.2792,.6728,9.1071;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722661344382</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.017407107038 0.002764736191 0.037180337367 0.008512946280</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032378931 -0.011628482 0.000212775 0.000530147 0.000851022 0.001320171 0.001450764 0.002145922 0.002560409 0.003078107 0.003927106 0.005027478 0.005661714 0.006866915 0.007205705 0.007680099 0.007900016 0.009186788 0.010407156 0.011413302 0.012726734 0.014697853 0.015794258 0.019999994 0.020587523 0.022072758 0.025131878 0.026977887 0.033850433 0.034758844 0.038315806 0.040143598 0.041850420 0.043322279 0.046517266 0.046982449 0.049570846 0.049804973 0.050324948 0.051723991 0.052717432 0.053197074 0.054218507 0.055427852 0.058342742 0.059419298 0.062073801 0.063844543 0.069786832 0.073126927 0.076115718 0.076443256 0.077844480 0.078833876 0.082336574 0.083755025 0.091896055 0.096823269 0.099409953 0.101318906 0.104042400 0.108843480 0.109294600 0.111656808 0.114381656 0.116724208 0.120427395 0.126752214 0.131063006 0.135099994 0.138428636 0.139679183 0.146622101 0.152956336 0.158921573 0.161994907 0.166787812 0.171426087 0.173912453 0.182106626 0.196927368 0.201002269 0.212273186 0.215797319 0.216849407 0.231975634 0.248544243 0.257656302 0.268798237 0.298634033 0.315292535 0.323393164 0.354115464 0.416707911 0.432276972 0.456601980 0.507130099 0.569173261 0.581105681 0.602176330 0.635324376 0.686807705 0.703336698 0.745811691 0.748220333 0.751018077 0.759548148 0.772148280 0.787321307 0.789330921 0.789850298 0.800113266 0.810655242 0.816138827 0.826515696 0.837497234 0.851726072 0.865802716 0.872492575 0.896844748 0.899345337 0.901447512 0.906327266 0.910479827 0.912445596 0.924250627 0.950578288 0.959910181 0.990097313 1.009023648 1.377050241 1.503744829</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">126</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78659662" y3="1.99170663" z3="5.18373632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.06016893" y3="2.77624455" z3="4.45294424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.24412158" y3="2.19526398" z3="5.52601728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.45999547" y3="2.10107878" z3="6.05159395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89458196" y3="0.60237349" z3="4.55530253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.61970174" y3="-0.16122012" z3="5.30427071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15664182" y3="0.51395299" z3="3.73294948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28566642" y3="0.28136223" z3="3.99575956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.26516124" y3="-0.72871943" z3="3.54321513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49440965" y3="0.98746565" z3="3.16603387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45131381" y3="0.34644689" z3="4.99421487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39275882" y3="0.23628534" z3="4.42949332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47374699" y3="1.3288189" z3="5.50020114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46791018" y3="-0.76709886" z3="6.04855532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48364805" y3="-1.73037683" z3="8.1632343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41569259" y3="-2.3252037" z3="8.15715526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35895205" y3="-1.33585887" z3="9.19497574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3015184" y3="-2.67444911" z3="7.88200498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2417067" y3="-3.44538834" z3="8.6798328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36259167" y3="-2.08925204" z3="7.9438977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38592671" y3="-3.36894729" z3="6.52290628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.36064505" y3="-2.6002263" z3="5.72926735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37758454" y3="-3.84425301" z3="6.42768169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28878218" y3="-4.4052974" z3="6.26537855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49077968" y3="-4.90612177" z3="5.29982416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33962828" y3="-5.1984839" z3="7.03755076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.12624647" y3="-3.82670754" z3="6.23418969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19692857" y3="-3.0070618" z3="5.49579324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41666515" y3="-3.41097437" z3="7.21452502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87314537" y3="-4.59534747" z3="5.96189917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28146238" y3="-1.70731233" z3="5.89802522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64139202" y3="-0.60574252" z3="7.1816203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84708038" y3="0.14623372" z3="7.15517237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75481092" y3="2.43130068" z3="8.00932037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51314908" y3="2.94155932" z3="7.38920388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88806495" y3="3.10349071" z3="8.12742699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.20695097" y3="2.27506517" z3="9.02161382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.31689952" y3="1.10909551" z3="7.39035586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.19978543" y3="0.46123176" z3="7.23343554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.88123983" y3="1.29465484" z3="6.39376334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29256084" y3="0.34188016" z3="8.23585025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21089082" y3="-0.6837533" z3="7.84663821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.64812104" y3="0.26214597" z3="9.28509457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90962998" y3="1.00343487" z3="8.25912211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68275303" y3="2.08723884" z3="7.71702756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2801752" y3="0.6699215" z3="9.11981345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.7866,1.9917,5.1837;-1.0602,2.7762,4.4529;.2441,2.1953,5.526;-1.46,2.1011,6.0516;-.8946,.6024,4.5553;-.6197,-.1612,5.3043;-.1566,.514,3.7329;-2.2857,.2814,3.9958;-2.2652,-.7287,3.5432;-2.4944,.9875,3.166;-3.4513,.3464,4.9942;-4.3928,.2363,4.4295;-3.4737,1.3288,5.5002;-3.4679,-.7671,6.0486;-2.4836,-1.7304,8.1632;-3.4157,-2.3252,8.1572;-2.359,-1.3359,9.195;-1.3015,-2.6744,7.882;-1.2417,-3.4454,8.6798;-.3626,-2.0893,7.9439;-1.3859,-3.3689,6.5229;-1.3606,-2.6002,5.7293;-2.3776,-3.8443,6.4277;-.2888,-4.4053,6.2654;-.4908,-4.9061,5.2998;-.3396,-5.1985,7.0376;1.1262,-3.8267,6.2342;1.1969,-3.0071,5.4958;1.4167,-3.411,7.2145;1.8731,-4.5953,5.9619;-4.2815,-1.7073,5.898;-2.6414,-.6057,7.1816;-1.8471,.1462,7.1552;-6.7548,2.4313,8.0093;-7.5131,2.9416,7.3892;-5.8881,3.1035,8.1274;-7.207,2.2751,9.0216;-6.3169,1.1091,7.3904;-7.1998,.4612,7.2334;-5.8812,1.2947,6.3938;-5.2926,.3419,8.2359;-5.2109,-.6838,7.8466;-5.6481,.2621,9.2851;-3.9096,1.0034,8.2591;-3.6828,2.0872,7.717;-3.2802,.6699,9.1198;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722778694676</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.015693995530 0.002252057823 0.037074358731 0.008513079234</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032384411 -0.007340267 0.000214011 0.000531667 0.000851040 0.001318686 0.001449150 0.002145966 0.002563165 0.003094475 0.003928665 0.005025000 0.005662055 0.006905907 0.007206289 0.007702417 0.007899279 0.009190941 0.010452742 0.011414016 0.012743084 0.014700545 0.015825102 0.020045300 0.020592928 0.022076091 0.025156372 0.026992299 0.033850674 0.034761903 0.038356895 0.040291030 0.041848666 0.043322460 0.046520114 0.046976919 0.049567520 0.049815792 0.050325458 0.051735404 0.052713947 0.053196160 0.054204567 0.055435901 0.058342998 0.059418665 0.062074139 0.063844039 0.069797128 0.073127751 0.076118062 0.076506241 0.077849357 0.078838367 0.082336968 0.083765055 0.091909957 0.096838575 0.099493302 0.101417909 0.104048421 0.108967190 0.109534498 0.111672554 0.114381459 0.116730100 0.120650079 0.126636339 0.131068395 0.135150545 0.138540920 0.140838487 0.146675840 0.152988256 0.160149399 0.162015556 0.166826191 0.171426165 0.173912060 0.182112477 0.196952054 0.201731491 0.212561014 0.216029272 0.221514572 0.235758646 0.250092045 0.257796892 0.271558547 0.300054303 0.315424015 0.323408228 0.354113986 0.416930213 0.433095247 0.456639291 0.507200275 0.569221015 0.582921587 0.602179431 0.635335820 0.686819257 0.708760839 0.745828221 0.748225853 0.751023584 0.759559982 0.772156452 0.787434900 0.789360841 0.793010608 0.800123976 0.810659027 0.816144040 0.826519136 0.840064200 0.851726134 0.865806367 0.872529658 0.896961774 0.899343682 0.901463763 0.906502061 0.912067911 0.924105129 0.928696271 0.951770448 0.960804216 0.990114720 1.011643771 1.377787311 1.503853405</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">127</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78591062" y3="1.99020198" z3="5.18541927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.0611169" y3="2.7758305" z3="4.45597465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.248206" y3="2.19080954" z3="5.52239228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.45458925" y3="2.10138334" z3="6.05781924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89942896" y3="0.60099792" z3="4.55772489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.62578995" y3="-0.16267487" z3="5.30644467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16306111" y3="0.51064666" z3="3.73608542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2918954" y3="0.28342276" z3="4.0016626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.27554633" y3="-0.72653099" z3="3.54908262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.50156848" y3="0.99089648" z3="3.17339665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45374987" y3="0.35155927" z3="5.00538521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40039771" y3="0.2459482" z3="4.44526615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46981076" y3="1.33374238" z3="5.5149495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46870748" y3="-0.76363543" z3="6.05796486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47994417" y3="-1.72921993" z3="8.16932176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41160453" y3="-2.32539755" z3="8.16690011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34976676" y3="-1.33715695" z3="9.20169948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29768938" y3="-2.67148247" z3="7.88044945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2332724" y3="-3.44349438" z3="8.67711028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35904619" y3="-2.08567047" z3="7.93909537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.38751932" y3="-3.3649413" z3="6.52120408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.36399112" y3="-2.59595861" z3="5.72772582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38031239" y3="-3.83927148" z3="6.42947564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29277553" y3="-4.4028427" z3="6.25948846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49828785" y3="-4.90187376" z3="5.29364175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.34317706" y3="-5.19704544" z3="7.03070261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.12343072" y3="-3.82730067" z3="6.22510736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.19315084" y3="-3.00583204" z3="5.488377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41887519" y3="-3.41499717" z3="7.20605899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86760969" y3="-4.59677605" z3="5.94854998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28010843" y3="-1.70499871" z3="5.90593493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64517332" y3="-0.59979783" z3="7.1924455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84826934" y3="0.14860683" z3="7.1635767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75801888" y3="2.43288199" z3="7.9908758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50758639" y3="2.93984004" z3="7.35379606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88831741" y3="3.09839682" z3="8.09678843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.207037" y3="2.27723026" z3="8.98453946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.3075811" y3="1.09639804" z3="7.38748021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.18859025" y3="0.44833366" z3="7.22330837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.86518798" y3="1.27176632" z3="6.39165633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29282383" y3="0.34453597" z3="8.24059882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.20875096" y3="-0.69165617" z3="7.86490125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65608197" y3="0.2776899" z3="9.28916348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90519894" y3="0.99725226" z3="8.26965839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67750521" y3="2.08713485" z3="7.73441974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.28005075" y3="0.66350525" z3="9.13426861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.7859,1.9902,5.1854;-1.0611,2.7758,4.456;.2482,2.1908,5.5224;-1.4546,2.1014,6.0578;-.8994,.601,4.5577;-.6258,-.1627,5.3064;-.1631,.5106,3.7361;-2.2919,.2834,4.0017;-2.2755,-.7265,3.5491;-2.5016,.9909,3.1734;-3.4537,.3516,5.0054;-4.4004,.2459,4.4453;-3.4698,1.3337,5.5149;-3.4687,-.7636,6.058;-2.4799,-1.7292,8.1693;-3.4116,-2.3254,8.1669;-2.3498,-1.3372,9.2017;-1.2977,-2.6715,7.8804;-1.2333,-3.4435,8.6771;-.359,-2.0857,7.9391;-1.3875,-3.3649,6.5212;-1.364,-2.596,5.7277;-2.3803,-3.8393,6.4295;-.2928,-4.4028,6.2595;-.4983,-4.9019,5.2936;-.3432,-5.197,7.0307;1.1234,-3.8273,6.2251;1.1932,-3.0058,5.4884;1.4189,-3.415,7.2061;1.8676,-4.5968,5.9485;-4.2801,-1.705,5.9059;-2.6452,-.5998,7.1924;-1.8483,.1486,7.1636;-6.758,2.4329,7.9909;-7.5076,2.9398,7.3538;-5.8883,3.0984,8.0968;-7.207,2.2772,8.9845;-6.3076,1.0964,7.3875;-7.1886,.4483,7.2233;-5.8652,1.2718,6.3917;-5.2928,.3445,8.2406;-5.2088,-.6917,7.8649;-5.6561,.2777,9.2892;-3.9052,.9973,8.2697;-3.6775,2.0871,7.7344;-3.2801,.6635,9.1343;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722903166349</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009422819436 0.001540466196 0.040517730135 0.008513436335</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032367673 -0.004349904 0.000214132 0.000535008 0.000859290 0.001321020 0.001448315 0.002147154 0.002562746 0.003202464 0.003944044 0.005025559 0.005662896 0.006925593 0.007208349 0.007762390 0.007902628 0.009198947 0.010517333 0.011415553 0.012748405 0.014703416 0.015882766 0.020094271 0.020594371 0.022082029 0.025192697 0.027001893 0.033852522 0.034771825 0.038360992 0.040327222 0.041855596 0.043325477 0.046529715 0.047107107 0.049601175 0.049818893 0.050325412 0.051767832 0.052893397 0.053206641 0.054414611 0.055441291 0.058352675 0.059419410 0.062094916 0.063862132 0.069804778 0.073131483 0.076112708 0.076564997 0.077861900 0.078853330 0.082353748 0.083754693 0.091922032 0.096852842 0.099526528 0.101541063 0.104051565 0.109027742 0.109983531 0.111718511 0.114390298 0.116735027 0.120749986 0.127352133 0.131088512 0.135164633 0.138544276 0.141239207 0.146704734 0.152993059 0.160522060 0.162102912 0.166855633 0.171426195 0.173910377 0.182121910 0.196964530 0.202492031 0.212559089 0.216050380 0.222833581 0.237991688 0.250942510 0.258016223 0.272723497 0.300827281 0.315524974 0.323431430 0.354118351 0.416974620 0.433076077 0.456661220 0.507420684 0.569308918 0.583512228 0.602200827 0.635437649 0.686867428 0.712779253 0.745874056 0.748262683 0.751033719 0.759588858 0.772157588 0.787443926 0.789363331 0.795342099 0.800283657 0.810679903 0.816144099 0.826522054 0.842329560 0.851728520 0.865813981 0.872601847 0.896996072 0.899342957 0.901478521 0.906502758 0.912075242 0.924139273 0.937013491 0.953655092 0.961042976 0.990116536 1.011620885 1.378896254 1.504034859</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">128</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78380074" y3="1.98834884" z3="5.18877843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.06015322" y3="2.77418276" z3="4.4600912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25117711" y3="2.18684048" z3="5.52193562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.44935635" y3="2.10103387" z3="6.06242956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90330047" y3="0.59935267" z3="4.56163899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.62815418" y3="-0.16553638" z3="5.30933774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.17106575" y3="0.5060338" z3="3.73399872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29967456" y3="0.28657016" z3="4.01039691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.28811002" y3="-0.72329052" z3="3.55634104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.50964722" y3="0.99454999" z3="3.18275226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45858189" y3="0.35692083" z3="5.01621872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40234302" y3="0.2519962" z3="4.45662768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.47265064" y3="1.33765567" z3="5.52544542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47217168" y3="-0.75959114" z3="6.06693845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47797942" y3="-1.72714936" z3="8.17571405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40794998" y3="-2.32505886" z3="8.17444789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34561249" y3="-1.33841782" z3="9.20833497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29569573" y3="-2.66709699" z3="7.87955405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22669937" y3="-3.43969027" z3="8.67504488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35733662" y3="-2.08010717" z3="7.93421497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39043428" y3="-3.36010715" z3="6.5201404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.36863661" y3="-2.59142285" z3="5.72645505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38353275" y3="-3.83365907" z3="6.4311142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29745121" y3="-4.39932815" z3="6.25410284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.5069392" y3="-4.89724888" z3="5.28835644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.34676554" y3="-5.19415626" z3="7.02484036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.11996612" y3="-3.8263492" z3="6.21581525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18955679" y3="-3.00448839" z3="5.47995954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4182068" y3="-3.41581746" z3="7.19572041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86167029" y3="-4.59669148" z3="5.9366901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27909896" y3="-1.70373891" z3="5.91300612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64784687" y3="-0.5951388" z3="7.20369029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84959953" y3="0.15253343" z3="7.17127051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75134898" y3="2.42345329" z3="7.96149943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49887628" y3="2.92019716" z3="7.31327833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88505805" y3="3.09561293" z3="8.08353712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.21846272" y3="2.280065" z3="8.95873414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.29686131" y3="1.09267968" z3="7.37371942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.17633057" y3="0.44063459" z3="7.21133154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.84424498" y3="1.2608608" z3="6.38285148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28837656" y3="0.34170161" z3="8.2520871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.2085588" y3="-0.70008632" z3="7.89244357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65822711" y3="0.29157545" z3="9.29878996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89922246" y3="0.99243107" z3="8.27723223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6691826" y3="2.08213967" z3="7.74442743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27920718" y3="0.65725768" z3="9.14655344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.7838,1.9883,5.1888;-1.0602,2.7742,4.4601;.2512,2.1868,5.5219;-1.4494,2.101,6.0624;-.9033,.5994,4.5616;-.6282,-.1655,5.3093;-.1711,.506,3.734;-2.2997,.2866,4.0104;-2.2881,-.7233,3.5563;-2.5096,.9945,3.1828;-3.4586,.3569,5.0162;-4.4023,.252,4.4566;-3.4727,1.3377,5.5254;-3.4722,-.7596,6.0669;-2.478,-1.7271,8.1757;-3.4079,-2.3251,8.1744;-2.3456,-1.3384,9.2083;-1.2957,-2.6671,7.8796;-1.2267,-3.4397,8.675;-.3573,-2.0801,7.9342;-1.3904,-3.3601,6.5201;-1.3686,-2.5914,5.7265;-2.3835,-3.8337,6.4311;-.2975,-4.3993,6.2541;-.5069,-4.8972,5.2884;-.3468,-5.1942,7.0248;1.12,-3.8263,6.2158;1.1896,-3.0045,5.48;1.4182,-3.4158,7.1957;1.8617,-4.5967,5.9367;-4.2791,-1.7037,5.913;-2.6478,-.5951,7.2037;-1.8496,.1525,7.1713;-6.7513,2.4235,7.9615;-7.4989,2.9202,7.3133;-5.8851,3.0956,8.0835;-7.2185,2.2801,8.9587;-6.2969,1.0927,7.3737;-7.1763,.4406,7.2113;-5.8442,1.2609,6.3829;-5.2884,.3417,8.2521;-5.2086,-.7001,7.8924;-5.6582,.2916,9.2988;-3.8992,.9924,8.2772;-3.6692,2.0821,7.7444;-3.2792,.6573,9.1466;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.722978319430</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005633190317 0.001187317397 0.036246344911 0.008511933369</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032596144 -0.002850234 0.000214364 0.000535058 0.000859200 0.001330331 0.001456235 0.002147838 0.002565290 0.003386893 0.004042343 0.005023830 0.005663488 0.006936044 0.007214516 0.007794229 0.007900140 0.009248235 0.010538296 0.011418523 0.012760720 0.014704346 0.015977739 0.020139506 0.020646064 0.022084892 0.025225760 0.027016545 0.033859424 0.034787346 0.038360173 0.040325867 0.041866226 0.043324933 0.046527817 0.047121417 0.049635352 0.049818734 0.050324659 0.051790205 0.053074126 0.053284896 0.055124165 0.055501012 0.058372615 0.059434725 0.062168532 0.063939059 0.069814507 0.073139519 0.076114186 0.076705877 0.077876300 0.078884744 0.082388417 0.083745076 0.091928935 0.096866517 0.099523423 0.101568711 0.104050627 0.109050567 0.110456479 0.111806359 0.114411466 0.116740475 0.120827519 0.128277886 0.131134689 0.135181408 0.138542725 0.141216408 0.146699152 0.152999833 0.160499395 0.162107683 0.166863439 0.171426459 0.173909795 0.182129625 0.196968657 0.202987423 0.212554224 0.216080879 0.223544553 0.239454632 0.251187022 0.258058448 0.273462861 0.300777614 0.315578498 0.323439311 0.354156617 0.416985870 0.433080026 0.456697605 0.507701953 0.569395852 0.583504472 0.602209905 0.635599078 0.686921395 0.715382199 0.745936161 0.748334798 0.751044084 0.759608745 0.772157526 0.787445817 0.789366455 0.796858092 0.800740700 0.810692783 0.816143906 0.826526949 0.843858835 0.851732973 0.865852470 0.872654994 0.896990719 0.899350866 0.901491074 0.906504562 0.912081006 0.924155731 0.940017388 0.954607372 0.961029991 0.990127360 1.012370006 1.380095895 1.504112954</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">129</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.78202599" y3="1.985885" z3="5.19127031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05949131" y3="2.77246571" z3="4.46398948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.25519673" y3="2.18195565" z3="5.51980817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.44315486" y3="2.10018134" z3="6.06869606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.9069738" y3="0.59725191" z3="4.56427685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63312476" y3="-0.16808742" z3="5.31157111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.17587831" y3="0.50262509" z3="3.73857803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30420684" y3="0.28806032" z3="4.01558175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.29668706" y3="-0.72159064" z3="3.56233007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.51479967" y3="0.9975473" z3="3.18918795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45937752" y3="0.36280861" z3="5.0263498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.41129955" y3="0.26529913" z3="4.47177543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46488426" y3="1.34359876" z3="5.53932646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47360911" y3="-0.7550006" z3="6.07540918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47596492" y3="-1.72671281" z3="8.18051592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40570826" y3="-2.32569736" z3="8.1817324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33899375" y3="-1.34112691" z3="9.21429766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29362001" y3="-2.66476968" z3="7.8774156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22044842" y3="-3.43838343" z3="8.67171242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35566879" y3="-2.07731878" z3="7.9295908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39237972" y3="-3.35678807" z3="6.51794666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.37256938" y3="-2.58763087" z3="5.72466667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38601245" y3="-3.8298494" z3="6.43168739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30113636" y3="-4.39659089" z3="6.24845877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51332093" y3="-4.89330047" z3="5.28291252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.34942426" y3="-5.19231831" z3="7.01817438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.11651642" y3="-3.82534497" z3="6.20700671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18460371" y3="-3.00195011" z3="5.47225053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41973957" y3="-3.41729731" z3="7.18709726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85610803" y3="-4.59676594" z3="5.92263294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27898896" y3="-1.69902074" z3="5.91938177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65229859" y3="-0.58934067" z3="7.21399591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84985518" y3="0.15320304" z3="7.17851082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75175326" y3="2.42301384" z3="7.93875431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49088067" y3="2.91295233" z3="7.27703198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88843637" y3="3.09695008" z3="8.04998325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.22429495" y3="2.2913527" z3="8.93277727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.28925938" y3="1.07515262" z3="7.37325492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.16446753" y3="0.41932949" z3="7.20849023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.83121647" y3="1.23188745" z3="6.38077575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28685322" y3="0.34265986" z3="8.25835673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.20706973" y3="-0.70352022" z3="7.91253037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66116886" y3="0.30763453" z3="9.30342494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89436293" y3="0.98797404" z3="8.28606428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66546013" y3="2.08410776" z3="7.75990417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27900676" y3="0.65496527" z3="9.15840227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.782,1.9859,5.1913;-1.0595,2.7725,4.464;.2552,2.182,5.5198;-1.4432,2.1002,6.0687;-.907,.5973,4.5643;-.6331,-.1681,5.3116;-.1759,.5026,3.7386;-2.3042,.2881,4.0156;-2.2967,-.7216,3.5623;-2.5148,.9975,3.1892;-3.4594,.3628,5.0263;-4.4113,.2653,4.4718;-3.4649,1.3436,5.5393;-3.4736,-.755,6.0754;-2.476,-1.7267,8.1805;-3.4057,-2.3257,8.1817;-2.339,-1.3411,9.2143;-1.2936,-2.6648,7.8774;-1.2204,-3.4384,8.6717;-.3557,-2.0773,7.9296;-1.3924,-3.3568,6.5179;-1.3726,-2.5876,5.7247;-2.386,-3.8298,6.4317;-.3011,-4.3966,6.2485;-.5133,-4.8933,5.2829;-.3494,-5.1923,7.0182;1.1165,-3.8253,6.207;1.1846,-3.002,5.4723;1.4197,-3.4173,7.1871;1.8561,-4.5968,5.9226;-4.279,-1.699,5.9194;-2.6523,-.5893,7.214;-1.8499,.1532,7.1785;-6.7518,2.423,7.9388;-7.4909,2.913,7.277;-5.8884,3.097,8.05;-7.2243,2.2914,8.9328;-6.2893,1.0752,7.3733;-7.1645,.4193,7.2085;-5.8312,1.2319,6.3808;-5.2869,.3427,8.2584;-5.2071,-.7035,7.9125;-5.6612,.3076,9.3034;-3.8944,.988,8.2861;-3.6655,2.0841,7.7599;-3.279,.655,9.1584;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723040546613</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004433832133 0.001042611570 0.036617527007 0.008513411323</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032563936 -0.002582384 0.000215184 0.000568201 0.000859298 0.001345867 0.001458704 0.002149231 0.002572785 0.003496130 0.004154779 0.005021034 0.005665477 0.006965773 0.007215063 0.007831534 0.007898813 0.009293303 0.010619814 0.011428406 0.012804955 0.014711355 0.016061927 0.020170444 0.020724672 0.022081475 0.025306910 0.027020262 0.033886986 0.034784209 0.038359879 0.040410411 0.041869932 0.043327505 0.046549942 0.047143680 0.049652882 0.049819863 0.050329247 0.051802904 0.053119545 0.053401353 0.055399337 0.056798161 0.058413912 0.059478935 0.062342013 0.064303898 0.069818268 0.073149779 0.076107948 0.076810641 0.077890307 0.078902741 0.082431339 0.083818452 0.091927058 0.096870634 0.099531575 0.101588586 0.104051592 0.109055195 0.110838058 0.111988824 0.114442601 0.116743498 0.120817240 0.128885201 0.131177526 0.135191372 0.138542758 0.141217877 0.146707912 0.153013935 0.160528361 0.162140893 0.166862276 0.171426418 0.173915630 0.182129882 0.196967754 0.203084201 0.212560804 0.216081019 0.223560767 0.239803943 0.251205774 0.258102453 0.273842659 0.300855659 0.315656757 0.323443865 0.354225900 0.416993380 0.433083410 0.456727988 0.507989829 0.569494869 0.583562713 0.602209744 0.635843237 0.687078592 0.716024733 0.745964924 0.748508540 0.751053695 0.759631794 0.772157967 0.787445330 0.789366295 0.797654115 0.801622569 0.810693796 0.816147051 0.826540836 0.843974195 0.851738446 0.865879425 0.872701826 0.897238446 0.899356382 0.901945077 0.906533661 0.912082429 0.924155471 0.941458643 0.954972351 0.961661900 0.990134377 1.013764062 1.381261767 1.504191730</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">130</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.77778241" y3="1.98245941" z3="5.19393935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05717778" y3="2.76966494" z3="4.46772197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.26169397" y3="2.17587071" z3="5.51724319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.4349532" y3="2.09805209" z3="6.07392241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90931115" y3="0.59413506" z3="4.56780818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63533672" y3="-0.1721632" z3="5.31427175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.18199141" y3="0.49600356" z3="3.73687882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.31042931" y3="0.29051711" z3="4.02410625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.30891837" y3="-0.71961256" z3="3.57046791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.52027926" y3="0.99968014" z3="3.19760908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.46294418" y3="0.36910093" z3="5.03645312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40931546" y3="0.27198645" z3="4.48134219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.46578913" y3="1.34851016" z3="5.54764987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47764044" y3="-0.75003028" z3="6.0840113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47528539" y3="-1.72695723" z3="8.18540017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40381841" y3="-2.32726315" z3="8.18639303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33674765" y3="-1.34531799" z3="9.21989238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29252442" y3="-2.66268266" z3="7.87575056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.21545426" y3="-3.43724995" z3="8.66867036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3550363" y3="-2.0739647" z3="7.92509844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39500799" y3="-3.35411799" z3="6.51582892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.37826539" y3="-2.585367" z3="5.72185423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38869139" y3="-3.82821662" z3="6.43303428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30376444" y3="-4.39348731" z3="6.24210407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51887007" y3="-4.88972468" z3="5.27675461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3494904" y3="-5.18978974" z3="7.01169653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.11420331" y3="-3.82246587" z3="6.19681621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.18044391" y3="-2.99745517" z3="5.4639502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42050856" y3="-3.41698941" z3="7.17679661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85265655" y3="-4.59294854" z3="5.90938614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28090772" y3="-1.69498971" z3="5.9259975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65548436" y3="-0.58575508" z3="7.22454336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85060344" y3="0.15486614" z3="7.18578844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75348059" y3="2.41469207" z3="7.91311985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48817782" y3="2.89535753" z3="7.24041446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.8904056" y3="3.08990722" z3="8.03169183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.23523297" y3="2.28927793" z3="8.89977123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2807334" y3="1.07246146" z3="7.3628527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.15452004" y3="0.41474343" z3="7.19723835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.81411204" y3="1.22227212" z3="6.37743319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28298689" y3="0.34496149" z3="8.27492935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.20358133" y3="-0.70637556" z3="7.94584974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66666853" y3="0.32887936" z3="9.31867698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88806749" y3="0.98616476" z3="8.29624186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6591928" y3="2.07980925" z3="7.76948078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27449516" y3="0.65400731" z3="9.17100648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.7778,1.9825,5.1939;-1.0572,2.7697,4.4677;.2617,2.1759,5.5172;-1.435,2.0981,6.0739;-.9093,.5941,4.5678;-.6353,-.1722,5.3143;-.182,.496,3.7369;-2.3104,.2905,4.0241;-2.3089,-.7196,3.5705;-2.5203,.9997,3.1976;-3.4629,.3691,5.0365;-4.4093,.272,4.4813;-3.4658,1.3485,5.5476;-3.4776,-.75,6.084;-2.4753,-1.727,8.1854;-3.4038,-2.3273,8.1864;-2.3367,-1.3453,9.2199;-1.2925,-2.6627,7.8758;-1.2155,-3.4372,8.6687;-.355,-2.074,7.9251;-1.395,-3.3541,6.5158;-1.3783,-2.5854,5.7219;-2.3887,-3.8282,6.433;-.3038,-4.3935,6.2421;-.5189,-4.8897,5.2768;-.3495,-5.1898,7.0117;1.1142,-3.8225,6.1968;1.1804,-2.9975,5.464;1.4205,-3.417,7.1768;1.8527,-4.5929,5.9094;-4.2809,-1.695,5.926;-2.6555,-.5858,7.2245;-1.8506,.1549,7.1858;-6.7535,2.4147,7.9131;-7.4882,2.8954,7.2404;-5.8904,3.0899,8.0317;-7.2352,2.2893,8.8998;-6.2807,1.0725,7.3629;-7.1545,.4147,7.1972;-5.8141,1.2223,6.3774;-5.283,.345,8.2749;-5.2036,-.7064,7.9458;-5.6667,.3289,9.3187;-3.8881,.9862,8.2962;-3.6592,2.0798,7.7695;-3.2745,.654,9.171;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723086076597</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005671174957 0.001148924422 0.040260486451 0.008512658037</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032529401 -0.003187911 0.000218675 0.000568131 0.000870222 0.001347236 0.001458189 0.002151106 0.002581122 0.003504211 0.004238072 0.005022038 0.005669856 0.006968190 0.007225764 0.007829918 0.007897646 0.009346115 0.010641110 0.011473614 0.012813541 0.014710027 0.016165493 0.020166058 0.020906885 0.022089520 0.025387787 0.027020018 0.033929002 0.034792953 0.038360746 0.040633816 0.041870987 0.043354631 0.046597636 0.047678726 0.049649027 0.049829739 0.050351270 0.051809224 0.053135886 0.053472608 0.055403522 0.057845806 0.058524843 0.059630902 0.062536461 0.065149069 0.069828949 0.073167451 0.076121760 0.077105986 0.077924228 0.078975280 0.082466343 0.083955964 0.091946723 0.096870699 0.099702847 0.101622041 0.104113051 0.109054218 0.111055144 0.112287109 0.114506274 0.116743363 0.120818674 0.129113608 0.131210917 0.135193891 0.138550705 0.141614684 0.146796141 0.153069677 0.160775829 0.162333624 0.166880343 0.171426518 0.173923319 0.182129936 0.196966951 0.203077134 0.212554954 0.216079995 0.223570020 0.239947584 0.251212647 0.258098727 0.274137687 0.300871929 0.315723155 0.323446699 0.354367950 0.417021231 0.433136858 0.456791854 0.508233804 0.569529820 0.583944208 0.602236244 0.636064503 0.687184478 0.717310970 0.745984087 0.748763772 0.751069755 0.759645433 0.772161269 0.787445888 0.789366263 0.797880410 0.802350711 0.810695598 0.816154322 0.826549172 0.844021252 0.851744555 0.865902233 0.872709085 0.897268284 0.899356107 0.901933044 0.906538202 0.912081962 0.924158862 0.941565274 0.955004919 0.963652764 0.990136005 1.015426497 1.383193685 1.504341216</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">131</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.77432754" y3="1.97794254" z3="5.19622617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.05487512" y3="2.76625056" z3="4.47183658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.2665312" y3="2.1689154" z3="5.51536492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.42712904" y3="2.09511775" z3="6.07940114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91189161" y3="0.59023988" z3="4.56960123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63800686" y3="-0.17704986" z3="5.3153658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.18665003" y3="0.49071527" z3="3.73843706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3143631" y3="0.29080558" z3="4.02833604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3170989" y3="-0.71900635" z3="3.57552387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.52431017" y3="1.00164732" z3="3.20299457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.46308152" y3="0.37441279" z3="5.04520549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52380046" y3="-4.88516061" z3="5.27197882">
                           <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="H" id="a30" x3="1.84871325" y3="-4.58876515" z3="5.8965573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2814561" y3="-1.69154911" z3="5.92976995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65920961" y3="-0.58197587" z3="7.2326165">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85093248" y3="0.15434993" z3="7.19225311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75290958" y3="2.41257707" z3="7.89024395">
                           <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="-7.25321937" y3="2.30219749" z3="8.87864236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.27137165" y3="1.05807173" z3="7.3640415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79612665" y3="1.19576673" z3="6.37490973">
                           <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="-5.20680444" y3="-0.71211708" z3="7.97127701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66294953" y3="0.34962436" z3="9.32301818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88320313" y3="0.98512419" z3="8.30274718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65113549" y3="2.08763876" z3="7.78498423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27358085" y3="0.6470921" z3="9.18063949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.7743,1.9779,5.1962;-1.0549,2.7663,4.4718;.2665,2.1689,5.5154;-1.4271,2.0951,6.0794;-.9119,.5902,4.5696;-.638,-.177,5.3154;-.1867,.4907,3.7384;-2.3144,.2908,4.0283;-2.3171,-.719,3.5755;-2.5243,1.0016,3.203;-3.4631,.3744,5.0452;-4.4194,.2869,4.4954;-3.4565,1.3536,5.5616;-3.4793,-.7467,6.0905;-2.4761,-1.7271,8.1888;-3.4036,-2.3291,8.1897;-2.336,-1.3489,9.2244;-1.293,-2.6608,7.8745;-1.2126,-3.4361,8.6663;-.3558,-2.0713,7.922;-1.3975,-3.3511,6.5143;-1.3824,-2.5814,5.7217;-2.3901,-3.8259,6.4319;-.3064,-4.3898,6.2372;-.5238,-4.8852,5.272;-.3497,-5.1869,7.0058;1.1112,-3.8183,6.1881;1.175,-2.993,5.4552;1.4207,-3.4134,7.1671;1.8487,-4.5888,5.8966;-4.2815,-1.6915,5.9298;-2.6592,-.582,7.2326;-1.8509,.1543,7.1923;-6.7529,2.4126,7.8902;-7.4831,2.8824,7.2002;-5.8947,3.0932,8.0122;-7.2532,2.3022,8.8786;-6.2714,1.0581,7.364;-7.1405,.3929,7.1981;-5.7961,1.1958,6.3749;-5.2809,.3485,8.2811;-5.2068,-.7121,7.9713;-5.6629,.3496,9.323;-3.8832,.9851,8.3027;-3.6511,2.0876,7.785;-3.2736,.6471,9.1806;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723107769652</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007775294113 0.001545972310 0.034073746413 0.008512987652</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032881992 -0.004958700 0.000219756 0.000572526 0.000870095 0.001351036 0.001475519 0.002155778 0.002587703 0.003683522 0.004309257 0.005030907 0.005679198 0.006976170 0.007231295 0.007829839 0.007936257 0.009340919 0.010679075 0.011533287 0.012816165 0.014711372 0.016193734 0.020168011 0.020998297 0.022127491 0.025488921 0.027035876 0.033970970 0.034832414 0.038388868 0.040879239 0.041870932 0.043405499 0.046615377 0.048724324 0.049646624 0.049859127 0.050457738 0.051817817 0.053138486 0.053564911 0.055399885 0.058289720 0.058919483 0.060106899 0.062729614 0.066383703 0.069860795 0.073179920 0.076132141 0.077454125 0.077969403 0.079049032 0.082478219 0.084704791 0.092001872 0.096870742 0.100054889 0.101935116 0.104439636 0.109059154 0.111151193 0.112744417 0.114637723 0.116750901 0.121481561 0.129102011 0.131209272 0.135193689 0.138550871 0.142138209 0.146924963 0.153116253 0.161038690 0.162838419 0.166956878 0.171427414 0.173931520 0.182137476 0.196966750 0.203409576 0.212558962 0.216100896 0.223620131 0.239936962 0.251349770 0.258098438 0.274269176 0.301676144 0.315815313 0.323499373 0.354560821 0.417159971 0.433654161 0.456885587 0.508449253 0.569540867 0.584367132 0.602300234 0.636210813 0.687349352 0.717541799 0.745984894 0.749079708 0.751081542 0.759658718 0.772174556 0.787445322 0.789379686 0.797931787 0.802802390 0.810705522 0.816163154 0.826552466 0.846557479 0.851745913 0.865902760 0.872709108 0.897717619 0.899394396 0.902971575 0.906606176 0.912086165 0.924157486 0.941842188 0.955029721 0.966853900 0.990146363 1.015980840 1.385310489 1.504581659</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">132</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.76798675" y3="1.97354113" z3="5.19832376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.04827555" y3="2.76321599" z3="4.47557471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.2745972" y3="2.16083056" z3="5.51411638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.41767354" y3="2.0916578" z3="6.08289031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91232952" y3="0.58661634" z3="4.57138052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64002204" y3="-0.1822787" z3="5.31572498">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.18971697" y3="0.48459492" z3="3.73776326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.31856123" y3="0.29381338" z3="4.03467631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.32797561" y3="-0.71670004" z3="3.5813042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.52757264" y3="1.0046021" z3="3.20910126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.46447776" y3="0.38293843" z3="5.05454541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48364056" y3="-0.74017824" z3="6.09783602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47557478" y3="-1.73159122" z3="8.19042191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4035865" y3="-2.33263231" z3="8.18860984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33504768" y3="-1.35757981" z3="9.22764697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29268773" y3="-2.66492357" z3="7.87275677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.21257984" y3="-3.44241529" z3="8.66220682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35607289" y3="-2.0758115" z3="7.92222294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.39773835" y3="-3.35231499" z3="6.51095751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.38609857" y3="-2.58111919" z3="5.7191902">
                           <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="-0.30511135" y3="-4.38856711" z3="6.23007019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52328928" y3="-4.88279167" z3="5.26443561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.34560846" y3="-5.18723115" z3="6.99753941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.11126037" y3="-3.81478164" z3="6.17975347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.17247098" y3="-2.9868774" z3="5.44957421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42243183" y3="-3.41253191" z3="7.15954615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84918546" y3="-4.58322322" z3="5.88528685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28772072" y3="-1.68245139" z3="5.93502419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65896845" y3="-0.5830061" z3="7.23870766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84984635" y3="0.15330224" z3="7.19787004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75845265" y3="2.40765886" z3="7.86732647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48272357" y3="2.86667635" z3="7.17252458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90520784" y3="3.095457" z3="7.97808681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25171671" y3="2.30421171" z3="8.84833515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.27073098" y3="1.05111259" z3="7.35956782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.13429999" y3="0.37965155" z3="7.20093062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.79738444" y3="1.18093624" z3="6.3773571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27910696" y3="0.35410988" z3="8.30151241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.19821966" y3="-0.70467013" z3="8.00493814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67021141" y3="0.37340961" z3="9.34110769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88289708" y3="0.99148392" z3="8.31663818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65671371" y3="2.08399251" z3="7.79082882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26844325" y3="0.6601366" z3="9.18863087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a43" 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:-.768,1.9735,5.1983;-1.0483,2.7632,4.4756;.2746,2.1608,5.5141;-1.4177,2.0917,6.0829;-.9123,.5866,4.5714;-.64,-.1823,5.3157;-.1897,.4846,3.7378;-2.3186,.2938,4.0347;-2.328,-.7167,3.5813;-2.5276,1.0046,3.2091;-3.4645,.3829,5.0545;-4.416,.2986,4.5049;-3.453,1.3608,5.5694;-3.4836,-.7402,6.0978;-2.4756,-1.7316,8.1904;-3.4036,-2.3326,8.1886;-2.335,-1.3576,9.2276;-1.2927,-2.6649,7.8728;-1.2126,-3.4424,8.6622;-.3561,-2.0758,7.9222;-1.3977,-3.3523,6.511;-1.3861,-2.5811,5.7192;-2.3906,-3.8292,6.4307;-.3051,-4.3886,6.2301;-.5233,-4.8828,5.2644;-.3456,-5.1872,6.9975;1.1113,-3.8148,6.1798;1.1725,-2.9869,5.4496;1.4224,-3.4125,7.1595;1.8492,-4.5832,5.8853;-4.2877,-1.6825,5.935;-2.659,-.583,7.2387;-1.8498,.1533,7.1979;-6.7585,2.4077,7.8673;-7.4827,2.8667,7.1725;-5.9052,3.0955,7.9781;-7.2517,2.3042,8.8483;-6.2707,1.0511,7.3596;-7.1343,.3797,7.2009;-5.7974,1.1809,6.3774;-5.2791,.3541,8.3015;-5.1982,-.7047,8.0049;-5.6702,.3734,9.3411;-3.8829,.9915,8.3166;-3.6567,2.084,7.7908;-3.2684,.6601,9.1886;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723119388178</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.010407861483 0.001727050598 0.039788416238 0.008512202377</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033247206 -0.004799193 0.000220030 0.000589840 0.000879920 0.001352660 0.001489173 0.002159196 0.002613651 0.003807004 0.004612353 0.005046497 0.005684416 0.007052954 0.007277921 0.007832990 0.007963066 0.009512160 0.010685431 0.011545858 0.012942065 0.014709609 0.016194328 0.020172719 0.020991922 0.022129377 0.025495040 0.027059334 0.033987808 0.034876786 0.038444843 0.040933107 0.041870969 0.043433535 0.046617779 0.049263133 0.049657879 0.049912714 0.050677321 0.051823909 0.053135741 0.053650718 0.055399627 0.058303556 0.059028807 0.060478992 0.062808602 0.066400592 0.069878426 0.073181277 0.076149493 0.077663347 0.078015682 0.079195855 0.082477061 0.085083031 0.092128563 0.096870770 0.100256389 0.102879727 0.105739188 0.109064584 0.111210260 0.113272622 0.114911091 0.116764300 0.123388703 0.129108111 0.131212571 0.135196577 0.138552593 0.142788933 0.147148151 0.153216393 0.161595559 0.163706724 0.167065770 0.171427761 0.173933180 0.182176729 0.196967979 0.203895970 0.212554798 0.216121985 0.223637638 0.239980543 0.251486352 0.258115751 0.274271741 0.302956593 0.315896635 0.323566646 0.354609266 0.417413336 0.434513813 0.456959576 0.508663494 0.569542578 0.584609855 0.602386992 0.636275138 0.687373422 0.719205901 0.745993952 0.749357859 0.751106359 0.759674321 0.772199718 0.787465336 0.789411064 0.797995785 0.802819662 0.810709615 0.816180479 0.826558461 0.849563595 0.851751521 0.865903952 0.872710754 0.897727405 0.899415317 0.902963672 0.906603721 0.912085555 0.924157575 0.941845048 0.955076547 0.971687740 0.990145316 1.016650832 1.390974096 1.505766583</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">133</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.76229499" y3="1.96838423" z3="5.20001818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.04424818" y3="2.75924423" z3="4.47881863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28381481" y3="2.15173146" z3="5.50980986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.40683441" y3="2.08868022" z3="6.08982556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91452811" y3="0.58226646" z3="4.57346658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.6433932" y3="-0.18757659" z3="5.31732626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19457875" y3="0.47703228" z3="3.73774201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.32207377" y3="0.29487086" z3="4.03961542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33573295" y3="-0.71498206" z3="3.58758709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.5295853" y3="1.00676932" z3="3.21483878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.465069" y3="0.38675875" z3="5.06058642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.41980643" y3="0.3063854" z3="4.51296052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44997372" y3="1.36447526" z3="5.5754404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48659042" y3="-0.73723096" z3="6.10319768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47809836" y3="-1.7329663" z3="8.19195225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40568181" y3="-2.33523366" z3="8.18901607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33733895" y3="-1.36229839" z3="9.23046693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29459102" y3="-2.66500123" z3="7.87137526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.21167931" y3="-3.44339207" z3="8.66035609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.35713689" y3="-2.07513489" z3="7.91882445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4007838" y3="-3.35140009" z3="6.50916872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.39228049" y3="-2.57964994" z3="5.71811961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39134368" y3="-3.83127092" z3="6.4292966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30603352" y3="-4.38445708" z3="6.2250066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52537936" y3="-4.87862944" z3="5.25961476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.34280016" y3="-5.18370937" z3="6.99184846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.10951345" y3="-3.80789907" z3="6.17121903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.16665331" y3="-2.97867101" z3="5.44220359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42333487" y3="-3.4072575" z3="7.15097892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84802815" y3="-4.57486761" z3="5.87175407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29314356" y3="-1.6779106" z3="5.93907077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.661692" y3="-0.58174077" z3="7.24289782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85181359" y3="0.1531548" z3="7.20387663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76044294" y3="2.40276334" z3="7.84729096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48149763" y3="2.85111783" z3="7.13273617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90701416" y3="3.08934908" z3="7.96405099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27619665" y3="2.31317685" z3="8.8284767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26118646" y3="1.04177673" z3="7.36184555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12509739" y3="0.37036722" z3="7.19977303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77157297" y3="1.15862731" z3="6.37567216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27716313" y3="0.36003418" z3="8.31099286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.19913614" y3="-0.71020045" z3="8.03731548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67025159" y3="0.40039189" z3="9.35261212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87958695" y3="0.99461503" z3="8.32497174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.64777223" y3="2.09613504" z3="7.80592344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26388944" y3="0.65382844" z3="9.19794704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.7623,1.9684,5.2;-1.0442,2.7592,4.4788;.2838,2.1517,5.5098;-1.4068,2.0887,6.0898;-.9145,.5823,4.5735;-.6434,-.1876,5.3173;-.1946,.477,3.7377;-2.3221,.2949,4.0396;-2.3357,-.715,3.5876;-2.5296,1.0068,3.2148;-3.4651,.3868,5.0606;-4.4198,.3064,4.513;-3.45,1.3645,5.5754;-3.4866,-.7372,6.1032;-2.4781,-1.733,8.192;-3.4057,-2.3352,8.189;-2.3373,-1.3623,9.2305;-1.2946,-2.665,7.8714;-1.2117,-3.4434,8.6604;-.3571,-2.0751,7.9188;-1.4008,-3.3514,6.5092;-1.3923,-2.5796,5.7181;-2.3913,-3.8313,6.4293;-.306,-4.3845,6.225;-.5254,-4.8786,5.2596;-.3428,-5.1837,6.9918;1.1095,-3.8079,6.1712;1.1667,-2.9787,5.4422;1.4233,-3.4073,7.151;1.848,-4.5749,5.8718;-4.2931,-1.6779,5.9391;-2.6617,-.5817,7.2429;-1.8518,.1532,7.2039;-6.7604,2.4028,7.8473;-7.4815,2.8511,7.1327;-5.907,3.0893,7.9641;-7.2762,2.3132,8.8285;-6.2612,1.0418,7.3618;-7.1251,.3704,7.1998;-5.7716,1.1586,6.3757;-5.2772,.36,8.311;-5.1991,-.7102,8.0373;-5.6703,.4004,9.3526;-3.8796,.9946,8.325;-3.6478,2.0961,7.8059;-3.2639,.6538,9.1979;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723174451669</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009527332881 0.001507819811 0.028906460236 0.008511560818</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033469621 -0.003786728 0.000258103 0.000590474 0.000900647 0.001351545 0.001493440 0.002158980 0.002681583 0.003814293 0.004672986 0.005146326 0.005694445 0.007097510 0.007308762 0.007834670 0.007962933 0.009940394 0.010717033 0.011555096 0.013270392 0.014726450 0.016233068 0.020171468 0.021027680 0.022127398 0.025502325 0.027135315 0.033993231 0.034874972 0.038489752 0.040928347 0.041877917 0.043439802 0.046622697 0.049388439 0.049656640 0.049911496 0.050729614 0.051826485 0.053185710 0.053694702 0.055405820 0.058302433 0.059055046 0.060747147 0.062817361 0.066409160 0.069886060 0.073181497 0.076151278 0.077704352 0.078016612 0.079185811 0.082477181 0.085215582 0.092136075 0.096871038 0.100264019 0.103126435 0.106311132 0.109063963 0.111265802 0.113742455 0.115375359 0.116766520 0.126270287 0.129165906 0.131282394 0.135196691 0.138554772 0.142713957 0.147177922 0.153323331 0.161789378 0.165387865 0.167149538 0.171434952 0.173932233 0.182201376 0.196970807 0.203913010 0.212558397 0.216125034 0.223672540 0.240141972 0.251498648 0.258163953 0.274357313 0.305383820 0.315901548 0.323676983 0.354626752 0.417751618 0.435171352 0.456978980 0.508729515 0.569543550 0.584619256 0.602386909 0.636292118 0.687377086 0.719350060 0.746002629 0.749353386 0.751105586 0.759673999 0.772223660 0.787519402 0.789419003 0.798226180 0.802903066 0.810709514 0.816190672 0.826681325 0.851713869 0.852004627 0.865904403 0.872718080 0.897799665 0.899419166 0.903493316 0.906610934 0.912085510 0.924158732 0.942042886 0.955088807 0.977829084 0.990144978 1.017047673 1.394919427 1.506528396</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">134</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.75456547" y3="1.96054657" z3="5.20150625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.03331399" y3="2.75406541" z3="4.48219507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.28960628" y3="2.13990189" z3="5.51204376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.39769881" y3="2.08259125" z3="6.08917428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91463536" y3="0.57554062" z3="4.57391354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64642903" y3="-0.19630922" z3="5.31678298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19666877" y3="0.46783525" z3="3.73748147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.32558422" y3="0.29596956" z3="4.04230763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34618268" y3="-0.71382265" z3="3.58808104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.53212216" y3="1.01070823" z3="3.21914964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.46529666" y3="0.39446025" z3="5.06877917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.4264754" y3="0.32516698" z3="4.52509962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.43848273" y3="1.37186221" z3="5.58913976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4896274" y3="-0.73316032" z3="6.10838802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47968162" y3="-1.73760616" z3="8.19207798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40752498" y3="-2.33882493" z3="8.18401878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34280208" y3="-1.3689523" z3="9.23103039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29679083" y3="-2.66959287" z3="7.87258718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.21612128" y3="-3.44951891" z3="8.65937678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36057985" y3="-2.07975883" z3="7.92318425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40245576" y3="-3.35228147" z3="6.50828444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.39764538" y3="-2.5775999" z3="5.72000271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39280836" y3="-3.83405251" z3="6.42860014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30511889" y3="-4.38195447" z3="6.21891732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52479599" y3="-4.87407095" z3="5.2525385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33741587" y3="-5.1831892" z3="6.98416773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.10803397" y3="-3.80002748" z3="6.16324711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1615835" y3="-2.97017177" z3="5.43482293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42121738" y3="-3.39822599" z3="7.14204213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84889392" y3="-4.56281347" z3="5.86391868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29969847" y3="-1.67060209" z3="5.94225006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65810442" y3="-0.58671178" z3="7.24433126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85050622" y3="0.1513491" z3="7.20839512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76462021" y3="2.39681837" z3="7.8261065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48307856" y3="2.82993875" z3="7.10593044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91698274" y3="3.09276153" z3="7.94032367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27835439" y3="2.3149981" z3="8.80184691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25785228" y3="1.0327502" z3="7.35976608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11462812" y3="0.34901761" z3="7.20454927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77560415" y3="1.14235256" z3="6.3796116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27321264" y3="0.36930695" z3="8.32666263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18842824" y3="-0.69841572" z3="8.06622194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66706692" y3="0.41985246" z3="9.35839483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87885407" y3="1.00742487" z3="8.33979521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.64805703" y3="2.10074088" z3="7.81609824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25743184" y3="0.66215958" z3="9.20474525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.7546,1.9605,5.2015;-1.0333,2.7541,4.4822;.2896,2.1399,5.512;-1.3977,2.0826,6.0892;-.9146,.5755,4.5739;-.6464,-.1963,5.3168;-.1967,.4678,3.7375;-2.3256,.296,4.0423;-2.3462,-.7138,3.5881;-2.5321,1.0107,3.2191;-3.4653,.3945,5.0688;-4.4265,.3252,4.5251;-3.4385,1.3719,5.5891;-3.4896,-.7332,6.1084;-2.4797,-1.7376,8.1921;-3.4075,-2.3388,8.184;-2.3428,-1.369,9.231;-1.2968,-2.6696,7.8726;-1.2161,-3.4495,8.6594;-.3606,-2.0798,7.9232;-1.4025,-3.3523,6.5083;-1.3976,-2.5776,5.72;-2.3928,-3.8341,6.4286;-.3051,-4.382,6.2189;-.5248,-4.8741,5.2525;-.3374,-5.1832,6.9842;1.108,-3.8,6.1632;1.1616,-2.9702,5.4348;1.4212,-3.3982,7.142;1.8489,-4.5628,5.8639;-4.2997,-1.6706,5.9423;-2.6581,-.5867,7.2443;-1.8505,.1513,7.2084;-6.7646,2.3968,7.8261;-7.4831,2.8299,7.1059;-5.917,3.0928,7.9403;-7.2784,2.315,8.8018;-6.2579,1.0328,7.3598;-7.1146,.349,7.2045;-5.7756,1.1424,6.3796;-5.2732,.3693,8.3267;-5.1884,-.6984,8.0662;-5.6671,.4199,9.3584;-3.8789,1.0074,8.3398;-3.6481,2.1007,7.8161;-3.2574,.6622,9.2047;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723194857302</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007330362913 0.001399035563 0.035971163126 0.008512740932</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033117671 -0.004973268 0.000284947 0.000596373 0.000897154 0.001350998 0.001524614 0.002161362 0.002689223 0.003848115 0.004984831 0.005129514 0.005693143 0.007118531 0.007419243 0.007839164 0.008046068 0.010135068 0.010862660 0.011603042 0.013679151 0.014872509 0.016443061 0.020172855 0.021216546 0.022133317 0.025620704 0.027287687 0.033993910 0.034882517 0.038487312 0.040926538 0.041917670 0.043438874 0.046631276 0.049376664 0.049664710 0.049937029 0.050735503 0.051827614 0.053399530 0.053698423 0.055407887 0.058332477 0.059043136 0.060713095 0.062906511 0.066651805 0.069887011 0.073180822 0.076156365 0.077700284 0.078013354 0.079180912 0.082484017 0.085207518 0.092145332 0.096871429 0.100266713 0.103393311 0.106323818 0.109107081 0.111361937 0.114078950 0.116290211 0.116782319 0.128406965 0.129445586 0.131720192 0.135206962 0.138557728 0.142871430 0.147177766 0.153399671 0.161877568 0.167001935 0.167585862 0.171518351 0.173931415 0.182222892 0.196972790 0.204083983 0.212568688 0.216122001 0.223679798 0.240249536 0.251579215 0.258324142 0.274624692 0.306235876 0.315902639 0.323669343 0.355214521 0.418019878 0.435154536 0.457060535 0.508727506 0.569547306 0.585165586 0.602414013 0.636428135 0.687497239 0.719518267 0.746032897 0.749572374 0.751128392 0.759681957 0.772238209 0.787719444 0.789419366 0.798613276 0.803461328 0.810720857 0.816209884 0.826936688 0.851709755 0.851978695 0.865927685 0.872725123 0.897899375 0.899531285 0.903469231 0.906643803 0.912085005 0.924181721 0.942037913 0.956089441 0.981711960 0.990246323 1.018554654 1.396908977 1.506976386</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">135</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.74611138" y3="1.95529045" z3="5.20321826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.02283404" y3="2.75025425" z3="4.48512565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.30379085" y3="2.12755679" z3="5.50936652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.38588323" y3="2.07941496" z3="6.09584674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91310144" y3="0.57190236" z3="4.57440126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64672265" y3="-0.20212482" z3="5.31591156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19705002" y3="0.46200379" z3="3.7356338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3257815" y3="0.2994419" z3="4.04582331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35111602" y3="-0.70951845" z3="3.59080032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.5299602" y3="1.01481537" z3="3.22298577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.46426629" y3="0.39850874" z3="5.0712429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.41524314" y3="0.32524724" z3="4.52416096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.44210438" y3="1.37453282" z3="5.58427917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49249668" y3="-0.72952043" z3="6.1105675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48207525" y3="-1.74185078" z3="8.19002626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41138258" y3="-2.34115978" z3="8.17850804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3455124" y3="-1.37559959" z3="9.23150156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.29983479" y3="-2.676069" z3="7.87195867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22103782" y3="-3.45790792" z3="8.6577603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36202793" y3="-2.08787115" z3="7.92514466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40412018" y3="-3.35489046" z3="6.50613583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.40201156" y3="-2.57711955" z3="5.72101441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39253969" y3="-3.83931903" z3="6.4248601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3034433" y3="-4.37893183" z3="6.21371478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52281613" y3="-4.87056706" z3="5.24675809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.33125446" y3="-5.18194797" z3="6.97721247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.10700322" y3="-3.7906841" z3="6.1570326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.15455298" y3="-2.95866667" z3="5.43008648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42096725" y3="-3.39037932" z3="7.13681455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85071687" y3="-4.55102977" z3="5.85228874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30855197" y3="-1.6628964" z3="5.94444476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65618305" y3="-0.59022186" z3="7.24091408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85009645" y3="0.14902281" z3="7.21005062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76817176" y3="2.39524384" z3="7.81180793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48190036" y3="2.82030247" z3="7.08095214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92364998" y3="3.09428875" z3="7.91485539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28986323" y3="2.32732739" z3="8.78954021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25735216" y3="1.022127" z3="7.36653915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11113702" y3="0.33614372" z3="7.2204525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76442433" y3="1.11585334" z3="6.37970186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27396801" y3="0.37404232" z3="8.34233889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18293606" y3="-0.70401967" z3="8.1021931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67786322" y3="0.44864852" z3="9.38384523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88479598" y3="1.01823792" z3="8.35075277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.656277" y3="2.10955778" z3="7.82329621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25310237" y3="0.67298727" z3="9.20602216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.7461,1.9553,5.2032;-1.0228,2.7503,4.4851;.3038,2.1276,5.5094;-1.3859,2.0794,6.0958;-.9131,.5719,4.5744;-.6467,-.2021,5.3159;-.1971,.462,3.7356;-2.3258,.2994,4.0458;-2.3511,-.7095,3.5908;-2.53,1.0148,3.223;-3.4643,.3985,5.0712;-4.4152,.3252,4.5242;-3.4421,1.3745,5.5843;-3.4925,-.7295,6.1106;-2.4821,-1.7419,8.19;-3.4114,-2.3412,8.1785;-2.3455,-1.3756,9.2315;-1.2998,-2.6761,7.872;-1.221,-3.4579,8.6578;-.362,-2.0879,7.9251;-1.4041,-3.3549,6.5061;-1.402,-2.5771,5.721;-2.3925,-3.8393,6.4249;-.3034,-4.3789,6.2137;-.5228,-4.8706,5.2468;-.3313,-5.1819,6.9772;1.107,-3.7907,6.157;1.1546,-2.9587,5.4301;1.421,-3.3904,7.1368;1.8507,-4.551,5.8523;-4.3086,-1.6629,5.9444;-2.6562,-.5902,7.2409;-1.8501,.149,7.2101;-6.7682,2.3952,7.8118;-7.4819,2.8203,7.081;-5.9236,3.0943,7.9149;-7.2899,2.3273,8.7895;-6.2574,1.0221,7.3665;-7.1111,.3361,7.2205;-5.7644,1.1159,6.3797;-5.274,.374,8.3423;-5.1829,-.704,8.1022;-5.6779,.4486,9.3838;-3.8848,1.0182,8.3508;-3.6563,2.1096,7.8233;-3.2531,.673,9.206;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723177514227</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008839755209 0.001669817210 0.030798945593 0.008513145049</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033390253 -0.005395428 0.000314961 0.000633195 0.000895336 0.001353913 0.001557045 0.002160925 0.002689141 0.003872896 0.005082780 0.005491642 0.005711492 0.007117877 0.007411586 0.007847732 0.008257240 0.010130865 0.011103037 0.011718494 0.013805625 0.014979142 0.016881859 0.020174059 0.021217211 0.022130013 0.025758715 0.027502225 0.033993989 0.034910536 0.038592470 0.040926761 0.041956297 0.043440901 0.046634601 0.049372576 0.049663522 0.050017813 0.050771569 0.051847697 0.053697342 0.053784416 0.055407952 0.058344305 0.059054296 0.060707107 0.063287837 0.066585527 0.069897058 0.073184684 0.076151140 0.077740905 0.078056902 0.079370458 0.082495789 0.085304860 0.092153923 0.096878710 0.100288753 0.103472001 0.106558085 0.109184224 0.111422600 0.114224150 0.116700690 0.117143175 0.128856582 0.130468308 0.133450521 0.135242026 0.138598185 0.144100779 0.147225396 0.153507376 0.162011834 0.167102964 0.170439150 0.172064380 0.173931383 0.182221898 0.197009919 0.204818145 0.212616517 0.216126391 0.223682954 0.240360064 0.252165944 0.258512835 0.275321127 0.307560035 0.316064276 0.323668961 0.356159874 0.418106783 0.435199899 0.457273778 0.508890044 0.569557413 0.586826317 0.602548286 0.637007179 0.687825560 0.719811942 0.746045935 0.750429430 0.751480733 0.759805202 0.772266579 0.787818905 0.789436672 0.798723303 0.804255395 0.810727649 0.816238502 0.827414093 0.851722194 0.851991548 0.865987695 0.872725844 0.897902083 0.899538895 0.903922109 0.906647264 0.912086791 0.924223652 0.942427672 0.956609813 0.985570225 0.990412442 1.022730100 1.396928976 1.506972778</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">136</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.73523104" y3="1.94584056" z3="5.20386674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-1.01019571" y3="2.74384418" z3="4.48752672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.31342837" y3="2.1132324" z3="5.50909049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.37217701" y3="2.07257155" z3="6.09692054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91281474" y3="0.56374845" z3="4.574732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65112641" y3="-0.21128162" z3="5.31611583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19826792" y3="0.45008151" z3="3.73613638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.32687382" y3="0.29823857" z3="4.04664883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35616998" y3="-0.70944746" z3="3.5915783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.52836657" y3="1.01686767" z3="3.22596654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.46333526" y3="0.4007964" z3="5.07448902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.42589913" y3="0.33667986" z3="4.53170485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.4317132" y3="1.37882962" z3="5.59228593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49427997" y3="-0.7286329" z3="6.11354417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48414282" y3="-1.74435585" z3="8.1907993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41459802" y3="-2.34274828" z3="8.17715356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35085264" y3="-1.37815406" z3="9.23186758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3023219" y3="-2.67911535" z3="7.87371316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22482109" y3="-3.46279878" z3="8.65769599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36469951" y3="-2.09122304" z3="7.92835796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40786167" y3="-3.35418923" z3="6.50572758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.4106154" y3="-2.57416482" z3="5.72272469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39611771" y3="-3.84130856" z3="6.42618631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30408941" y3="-4.37346585" z3="6.20754074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52376618" y3="-4.86448777" z3="5.24089757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32580881" y3="-5.17708211" z3="6.97048946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.10358487" y3="-3.77833955" z3="6.14721171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.14471667" y3="-2.94460199" z3="5.42216168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41837372" y3="-3.37771346" z3="7.12672459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8504074" y3="-4.53352362" z3="5.84025438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31364475" y3="-1.65981174" z3="5.94592248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65382199" y3="-0.59494686" z3="7.24016078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85276499" y3="0.15078665" z3="7.2143429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77131242" y3="2.38618415" z3="7.79363944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4817667" y3="2.80004163" z3="7.05015319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92674709" y3="3.08649308" z3="7.89600154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29713776" y3="2.32690177" z3="8.76462594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25276929" y3="1.01454691" z3="7.36711322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10601456" y3="0.32638849" z3="7.22347099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75950123" y3="1.10106846" z3="6.38818476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27337043" y3="0.38243791" z3="8.35896291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17663141" y3="-0.6878413" z3="8.13211064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67459248" y3="0.461163" z3="9.38580372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88618167" y3="1.03006684" z3="8.36855394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65478156" y3="2.12157359" z3="7.84252375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24729561" y3="0.67130716" z3="9.21620542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.7352,1.9458,5.2039;-1.0102,2.7438,4.4875;.3134,2.1132,5.5091;-1.3722,2.0726,6.0969;-.9128,.5637,4.5747;-.6511,-.2113,5.3161;-.1983,.4501,3.7361;-2.3269,.2982,4.0466;-2.3562,-.7094,3.5916;-2.5284,1.0169,3.226;-3.4633,.4008,5.0745;-4.4259,.3367,4.5317;-3.4317,1.3788,5.5923;-3.4943,-.7286,6.1135;-2.4841,-1.7444,8.1908;-3.4146,-2.3427,8.1772;-2.3509,-1.3782,9.2319;-1.3023,-2.6791,7.8737;-1.2248,-3.4628,8.6577;-.3647,-2.0912,7.9284;-1.4079,-3.3542,6.5057;-1.4106,-2.5742,5.7227;-2.3961,-3.8413,6.4262;-.3041,-4.3735,6.2075;-.5238,-4.8645,5.2409;-.3258,-5.1771,6.9705;1.1036,-3.7783,6.1472;1.1447,-2.9446,5.4222;1.4184,-3.3777,7.1267;1.8504,-4.5335,5.8403;-4.3136,-1.6598,5.9459;-2.6538,-.5949,7.2402;-1.8528,.1508,7.2143;-6.7713,2.3862,7.7936;-7.4818,2.8,7.0502;-5.9267,3.0865,7.896;-7.2971,2.3269,8.7646;-6.2528,1.0145,7.3671;-7.106,.3264,7.2235;-5.7595,1.1011,6.3882;-5.2734,.3824,8.359;-5.1766,-.6878,8.1321;-5.6746,.4612,9.3858;-3.8862,1.0301,8.3686;-3.6548,2.1216,7.8425;-3.2473,.6713,9.2162;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723246117901</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009324663111 0.001488592721 0.030439037770 0.008511680107</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033411232 -0.004455042 0.000316232 0.000627726 0.000895190 0.001363032 0.001595666 0.002167420 0.002747131 0.003880916 0.005084690 0.005534790 0.005738504 0.007116764 0.007410182 0.007858011 0.008265479 0.010343840 0.011196411 0.011718907 0.013796647 0.014978057 0.016955838 0.020198336 0.021216800 0.022130841 0.025778335 0.027546276 0.034001508 0.034909498 0.038759271 0.040940358 0.041968095 0.043444450 0.046633983 0.049371123 0.049661764 0.050077551 0.050780466 0.051885321 0.053698979 0.053855655 0.055412538 0.058343126 0.059112538 0.060835461 0.063618659 0.066643951 0.069915689 0.073196014 0.076150156 0.077796322 0.078166768 0.079831360 0.082510847 0.085448074 0.092149173 0.096917718 0.100301102 0.103547875 0.106710768 0.109214451 0.111445917 0.114279305 0.116735744 0.117421933 0.128876284 0.131007281 0.135063362 0.135618466 0.138648710 0.144824980 0.147217481 0.153521900 0.162666759 0.167102168 0.171305357 0.173917891 0.175187508 0.182221972 0.197105303 0.204880266 0.212606074 0.216129400 0.223701820 0.240352002 0.253025019 0.258704898 0.275357801 0.307525806 0.316080169 0.323677495 0.356456185 0.418103868 0.435194209 0.457555385 0.509090738 0.569556868 0.588670425 0.602608202 0.637403005 0.687925367 0.720744124 0.746046005 0.750674268 0.752267500 0.759938036 0.772298476 0.787828834 0.789441036 0.798727374 0.804805295 0.810737139 0.816254314 0.827522071 0.851766556 0.852045896 0.866000140 0.872729023 0.897903760 0.899549539 0.904618636 0.906696380 0.912140239 0.924375964 0.942424409 0.959821829 0.987094073 0.990544358 1.028458177 1.397028393 1.507051936</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">137</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.72596445" y3="1.93628268" z3="5.20476332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.99291614" y3="2.73622391" z3="4.48861081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.32178435" y3="2.09808938" z3="5.51344106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.36456874" y3="2.06520388" z3="6.09397783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90907003" y3="0.55574988" z3="4.57530408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65181208" y3="-0.22149978" z3="5.3161868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19512868" y3="0.4390607" z3="3.73654588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.32615803" y3="0.29949245" z3="4.04837179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36351876" y3="-0.7078929" z3="3.58798259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.52580997" y3="1.02110263" z3="3.22927797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.46148557" y3="0.4064154" z3="5.07950637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.41932413" y3="0.3454188" z3="4.53554469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42625113" y3="1.38300094" z3="5.59719572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49398583" y3="-0.726086" z3="6.11623924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48673628" y3="-1.74673252" z3="8.19088529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41791635" y3="-2.34259176" z3="8.17259748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35632923" y3="-1.38082061" z3="9.2326998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30692772" y3="-2.68440408" z3="7.87638962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23287204" y3="-3.46965162" z3="8.65878481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36827131" y3="-2.09818596" z3="7.93378058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41203228" y3="-3.3546678" z3="6.50646583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.41855125" y3="-2.57052369" z3="5.72779117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.3977213" y3="-3.84397476" z3="6.42456266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30494839" y3="-4.36857437" z3="6.20150978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52625011" y3="-4.8571759" z3="5.23332229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.319918" y3="-5.17514852" z3="6.96181294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09917348" y3="-3.7659213" z3="6.13803012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.13411671" y3="-2.93230556" z3="5.41285609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41353089" y3="-3.36309362" z3="7.11616804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.849431" y3="-4.51640862" z3="5.82982339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31622541" y3="-1.65528227" z3="5.94679745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64906014" y3="-0.59902186" z3="7.2380258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85157333" y3="0.14990596" z3="7.21868138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77493464" y3="2.38067539" z3="7.77813365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4840913" y3="2.77931873" z3="7.03257046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93488158" y3="3.08662409" z3="7.88175594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30687199" y3="2.33327831" z3="8.75007523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25017489" y3="1.00406853" z3="7.37017051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09847156" y3="0.30656895" z3="7.23104784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75342646" y3="1.07652038" z3="6.38760874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2702231" y3="0.3918311" z3="8.36860439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16381153" y3="-0.69261866" z3="8.16254968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68444986" y3="0.48912532" z3="9.40254755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88895989" y3="1.04540691" z3="8.38135986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65754386" y3="2.12824042" z3="7.8479567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24283791" y3="0.68543362" z3="9.21957503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.726,1.9363,5.2048;-.9929,2.7362,4.4886;.3218,2.0981,5.5134;-1.3646,2.0652,6.094;-.9091,.5557,4.5753;-.6518,-.2215,5.3162;-.1951,.4391,3.7365;-2.3262,.2995,4.0484;-2.3635,-.7079,3.588;-2.5258,1.0211,3.2293;-3.4615,.4064,5.0795;-4.4193,.3454,4.5355;-3.4263,1.383,5.5972;-3.494,-.7261,6.1162;-2.4867,-1.7467,8.1909;-3.4179,-2.3426,8.1726;-2.3563,-1.3808,9.2327;-1.3069,-2.6844,7.8764;-1.2329,-3.4697,8.6588;-.3683,-2.0982,7.9338;-1.412,-3.3547,6.5065;-1.4186,-2.5705,5.7278;-2.3977,-3.844,6.4246;-.3049,-4.3686,6.2015;-.5263,-4.8572,5.2333;-.3199,-5.1751,6.9618;1.0992,-3.7659,6.138;1.1341,-2.9323,5.4129;1.4135,-3.3631,7.1162;1.8494,-4.5164,5.8298;-4.3162,-1.6553,5.9468;-2.6491,-.599,7.238;-1.8516,.1499,7.2187;-6.7749,2.3807,7.7781;-7.4841,2.7793,7.0326;-5.9349,3.0866,7.8818;-7.3069,2.3333,8.7501;-6.2502,1.0041,7.3702;-7.0985,.3066,7.231;-5.7534,1.0765,6.3876;-5.2702,.3918,8.3686;-5.1638,-.6926,8.1625;-5.6844,.4891,9.4025;-3.889,1.0454,8.3814;-3.6575,2.1282,7.848;-3.2428,.6854,9.2196;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723269459236</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009669177625 0.001521711168 0.028660214636 0.008512808868</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033430952 -0.005017171 0.000315495 0.000630158 0.000896272 0.001368103 0.001592053 0.002166294 0.002757368 0.003880958 0.005099748 0.005627682 0.005828008 0.007125425 0.007408899 0.007872772 0.008340667 0.010666475 0.011443534 0.011780136 0.013852556 0.015022346 0.016955303 0.020218122 0.021243338 0.022136443 0.025797629 0.027545152 0.034038670 0.034927140 0.038739289 0.040940938 0.041968259 0.043456553 0.046639931 0.049366297 0.049662824 0.050083637 0.050779708 0.051931470 0.053706273 0.053909264 0.055409563 0.058356569 0.059173341 0.061211965 0.063684843 0.066726074 0.069933967 0.073240403 0.076159941 0.077829142 0.078331618 0.080325294 0.082515936 0.085511287 0.092148920 0.096963841 0.100307421 0.103536982 0.106769539 0.109212553 0.111444839 0.114290198 0.116781883 0.117403449 0.128874676 0.131436504 0.135136165 0.136283392 0.138712731 0.145303558 0.147224790 0.153519338 0.163682073 0.167269973 0.171513725 0.173918827 0.180029669 0.182223329 0.197231897 0.204877976 0.212686433 0.216125221 0.223689904 0.240495059 0.253891936 0.259115416 0.275370486 0.307484054 0.316082157 0.323678183 0.356536980 0.418365535 0.435190639 0.457677105 0.509170372 0.569564825 0.590508358 0.602625443 0.637531514 0.687923716 0.721882485 0.746072502 0.750678161 0.752509669 0.760008519 0.772306355 0.787902930 0.789455493 0.798734520 0.805083941 0.810764878 0.816258453 0.827570238 0.851788372 0.852817973 0.866002728 0.872732118 0.897960989 0.899702652 0.905023822 0.906837731 0.912171260 0.924454248 0.942415057 0.962272228 0.987712252 0.990688962 1.034256871 1.397707498 1.507174909</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">138</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.71411679" y3="1.92923426" z3="5.20653545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.97775054" y3="2.73015008" z3="4.49021398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.34036798" y3="2.08127525" z3="5.511019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34951242" y3="2.06379876" z3="6.10200085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90710795" y3="0.5495885" z3="4.57643519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65236599" y3="-0.22872561" z3="5.31727157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19440985" y3="0.4287819" z3="3.7358238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.32427286" y3="0.29982202" z3="4.05048351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36353752" y3="-0.70595451" z3="3.5927967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.51920504" y3="1.02183013" z3="3.23158633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45857489" y3="0.40803796" z3="5.07895855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.41385546" y3="0.34521299" z3="4.53357377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42603315" y3="1.38527795" z3="5.59087957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49512365" y3="-0.72278429" z3="6.11711636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48860232" y3="-1.74722824" z3="8.19072456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42215535" y3="-2.34072254" z3="8.17170705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3579105" y3="-1.38191853" z3="9.23375789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31048249" y3="-2.68786302" z3="7.87777968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.239569" y3="-3.47505522" z3="8.65883265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37106591" y3="-2.10391193" z3="7.93827149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41629573" y3="-3.35420338" z3="6.50626964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.42791577" y3="-2.56735099" z3="5.7304105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40183387" y3="-3.84691123" z3="6.42698536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30678218" y3="-4.36241097" z3="6.19544356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52960508" y3="-4.84969711" z3="5.22719987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31587009" y3="-5.17061053" z3="6.95360955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09426723" y3="-3.75319717" z3="6.12837814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.1219419" y3="-2.91807395" z3="5.40418086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40974146" y3="-3.35029356" z3="7.10640474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8471236" y3="-4.50078211" z3="5.81540144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31981262" y3="-1.65018606" z3="5.94651142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64728224" y3="-0.59996684" z3="7.23582084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85327813" y3="0.15287592" z3="7.22221368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77635288" y3="2.3744172" z3="7.76582444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48224258" y3="2.76675302" z3="7.00391024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93779451" y3="3.08295327" z3="7.85562915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30979175" y3="2.33800609" z3="8.73471699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25051897" y3="0.99111809" z3="7.37629249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09603832" y3="0.29109871" z3="7.25050547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75322262" y3="1.05127074" z3="6.39469723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27256317" y3="0.3929263" z3="8.38836972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15739234" y3="-0.67916822" z3="8.19072854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68179284" y3="0.49283052" z3="9.41071766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89649443" y3="1.05677437" z3="8.3953032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66731066" y3="2.14155471" z3="7.86166432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24156852" y3="0.69188347" z3="9.22493124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.7141,1.9292,5.2065;-.9778,2.7302,4.4902;.3404,2.0813,5.511;-1.3495,2.0638,6.102;-.9071,.5496,4.5764;-.6524,-.2287,5.3173;-.1944,.4288,3.7358;-2.3243,.2998,4.0505;-2.3635,-.706,3.5928;-2.5192,1.0218,3.2316;-3.4586,.408,5.079;-4.4139,.3452,4.5336;-3.426,1.3853,5.5909;-3.4951,-.7228,6.1171;-2.4886,-1.7472,8.1907;-3.4222,-2.3407,8.1717;-2.3579,-1.3819,9.2338;-1.3105,-2.6879,7.8778;-1.2396,-3.4751,8.6588;-.3711,-2.1039,7.9383;-1.4163,-3.3542,6.5063;-1.4279,-2.5674,5.7304;-2.4018,-3.8469,6.427;-.3068,-4.3624,6.1954;-.5296,-4.8497,5.2272;-.3159,-5.1706,6.9536;1.0943,-3.7532,6.1284;1.1219,-2.9181,5.4042;1.4097,-3.3503,7.1064;1.8471,-4.5008,5.8154;-4.3198,-1.6502,5.9465;-2.6473,-.6,7.2358;-1.8533,.1529,7.2222;-6.7764,2.3744,7.7658;-7.4822,2.7668,7.0039;-5.9378,3.083,7.8556;-7.3098,2.338,8.7347;-6.2505,.9911,7.3763;-7.096,.2911,7.2505;-5.7532,1.0513,6.3947;-5.2726,.3929,8.3884;-5.1574,-.6792,8.1907;-5.6818,.4928,9.4107;-3.8965,1.0568,8.3953;-3.6673,2.1416,7.8617;-3.2416,.6919,9.2249;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723281288982</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.009185914335 0.001732947209 0.030203351183 0.008511973000</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033520507 -0.005829126 0.000319311 0.000646233 0.000897264 0.001373709 0.001593025 0.002164890 0.002780215 0.003890293 0.005099727 0.005622684 0.005910310 0.007130979 0.007409594 0.007882841 0.008688745 0.010778731 0.011458941 0.012296365 0.013845615 0.015093991 0.016994461 0.020223510 0.021237473 0.022139412 0.025973272 0.027609975 0.034085414 0.034955004 0.038807585 0.041105102 0.041969900 0.043472163 0.046640509 0.049376612 0.049671196 0.050094180 0.050777220 0.051939173 0.053705755 0.054462078 0.055407995 0.058368197 0.059253156 0.062051889 0.063694926 0.066705025 0.069949967 0.073266753 0.076179253 0.077834560 0.078453512 0.080526986 0.082514376 0.085587943 0.092148405 0.096968566 0.100308321 0.103648999 0.106789182 0.109252665 0.111487048 0.114300921 0.116921037 0.117401199 0.128890354 0.131892179 0.135135059 0.136804016 0.138800266 0.145749449 0.147231396 0.153516658 0.164091449 0.167602206 0.171602270 0.173918172 0.182216456 0.184560427 0.197311216 0.205003770 0.212876426 0.216136080 0.223729103 0.241046245 0.254580861 0.259792801 0.275396691 0.307811069 0.316173521 0.323681897 0.357542925 0.418618626 0.435316813 0.457683027 0.509225789 0.569565022 0.591682098 0.602625963 0.637529679 0.688063878 0.723785185 0.746118129 0.750718459 0.752522787 0.760012663 0.772320199 0.788035130 0.789464797 0.798984864 0.805464911 0.810809698 0.816258116 0.828044331 0.851796431 0.854282034 0.866110479 0.872776945 0.898222413 0.899845788 0.905459615 0.907382667 0.912241334 0.924475436 0.942421338 0.967182495 0.988065194 0.990722437 1.039036890 1.398114790 1.507189649</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">139</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.70192949" y3="1.91949291" z3="5.20550239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.95956375" y3="2.72339517" z3="4.48897109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.34428176" y3="2.07000494" z3="5.51773933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34022193" y3="2.05610745" z3="6.09345059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90135969" y3="0.54075753" z3="4.57718778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65408357" y3="-0.23734216" z3="5.31974514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.18789323" y3="0.41599103" z3="3.74020328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.31963911" y3="0.29666373" z3="4.0494148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36417744" y3="-0.70987513" z3="3.5916172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.51192014" y3="1.02004688" z3="3.23054495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45414253" y3="0.41170875" z3="5.08002412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.41954728" y3="0.35870617" z3="4.53847057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.41017644" y3="1.39136743" z3="5.59574248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49376474" y3="-0.71978993" z3="6.11844019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49059564" y3="-1.74550579" z3="8.19224351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42508921" y3="-2.33728413" z3="8.17247806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36112536" y3="-1.37934249" z3="9.23426497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31439423" y3="-2.68872468" z3="7.87970863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24511023" y3="-3.47664778" z3="8.66017247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37306125" y3="-2.10665527" z3="7.93988762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42278031" y3="-3.35324544" z3="6.50738532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.43991298" y3="-2.56518185" z3="5.73305673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40613477" y3="-3.84929189" z3="6.42981683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31024688" y3="-4.35600486" z3="6.18985731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53493779" y3="-4.84289671" z3="5.22230742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31165358" y3="-5.16514481" z3="6.9473709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08775322" y3="-3.73981398" z3="6.11651893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.10746474" y3="-2.903009" z3="5.39400658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40670909" y3="-3.33739578" z3="7.09441238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84329874" y3="-4.48247931" z3="5.79916835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31998417" y3="-1.64607425" z3="5.94532158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64561156" y3="-0.60003725" z3="7.23586316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85569403" y3="0.15734914" z3="7.22607671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7781816" y3="2.36337648" z3="7.74986066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47667896" y3="2.74896885" z3="6.99090901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93741528" y3="3.06938717" z3="7.83816162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3172703" y3="2.33655023" z3="8.71712168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2498294" y3="0.98094949" z3="7.3771461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09531422" y3="0.28030381" z3="7.25520396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74823561" y3="1.03060733" z3="6.39804112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27199385" y3="0.39936975" z3="8.39804885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1473677" y3="-0.68733723" z3="8.22093189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69557209" y3="0.51495399" z3="9.42761686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89950133" y3="1.06719092" z3="8.4095718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67228456" y3="2.14946885" z3="7.8753691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23908011" y3="0.69681793" z3="9.23293422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.7019,1.9195,5.2055;-.9596,2.7234,4.489;.3443,2.07,5.5177;-1.3402,2.0561,6.0935;-.9014,.5408,4.5772;-.6541,-.2373,5.3197;-.1879,.416,3.7402;-2.3196,.2967,4.0494;-2.3642,-.7099,3.5916;-2.5119,1.02,3.2305;-3.4541,.4117,5.08;-4.4195,.3587,4.5385;-3.4102,1.3914,5.5957;-3.4938,-.7198,6.1184;-2.4906,-1.7455,8.1922;-3.4251,-2.3373,8.1725;-2.3611,-1.3793,9.2343;-1.3144,-2.6887,7.8797;-1.2451,-3.4766,8.6602;-.3731,-2.1067,7.9399;-1.4228,-3.3532,6.5074;-1.4399,-2.5652,5.7331;-2.4061,-3.8493,6.4298;-.3102,-4.356,6.1899;-.5349,-4.8429,5.2223;-.3117,-5.1651,6.9474;1.0878,-3.7398,6.1165;1.1075,-2.903,5.394;1.4067,-3.3374,7.0944;1.8433,-4.4825,5.7992;-4.32,-1.6461,5.9453;-2.6456,-.6,7.2359;-1.8557,.1573,7.2261;-6.7782,2.3634,7.7499;-7.4767,2.749,6.9909;-5.9374,3.0694,7.8382;-7.3173,2.3366,8.7171;-6.2498,.9809,7.3771;-7.0953,.2803,7.2552;-5.7482,1.0306,6.398;-5.272,.3994,8.398;-5.1474,-.6873,8.2209;-5.6956,.515,9.4276;-3.8995,1.0672,8.4096;-3.6723,2.1495,7.8754;-3.2391,.6968,9.2329;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723287068656</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.008080387172 0.001607962760 0.028753887237 0.008512351201</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033529769 -0.006043179 0.000341174 0.000642223 0.000924723 0.001380158 0.001609962 0.002165462 0.002812352 0.003911775 0.005099481 0.005685807 0.005932888 0.007146212 0.007411159 0.007890105 0.008700152 0.010772936 0.011485810 0.012707261 0.013930311 0.015085854 0.017024521 0.020286922 0.021421847 0.022182713 0.026171828 0.027736530 0.034092809 0.034960272 0.039098874 0.041522372 0.041994215 0.043478284 0.046640196 0.049413061 0.049670384 0.050201566 0.050777137 0.051944426 0.053705174 0.055380773 0.055422895 0.058367087 0.059275342 0.062811370 0.064006374 0.066970109 0.069963441 0.073282481 0.076224111 0.077845052 0.078635208 0.080511611 0.082530732 0.085839187 0.092151264 0.096973480 0.100348820 0.104449604 0.107172648 0.109362710 0.111568205 0.114321802 0.117098836 0.117410762 0.129003128 0.132344916 0.135199963 0.137125132 0.138859744 0.146609051 0.147661076 0.153513731 0.164223992 0.167845277 0.171603020 0.173918629 0.182216650 0.188933911 0.197373924 0.205037079 0.212937264 0.216403952 0.223801521 0.241702196 0.254886848 0.261269287 0.276276250 0.308548326 0.316291814 0.323682628 0.359249593 0.418701700 0.435329006 0.457686271 0.509695514 0.569568840 0.592467243 0.602626487 0.637781247 0.688597757 0.725344849 0.746143481 0.750859635 0.753205841 0.760276333 0.772411928 0.788071426 0.789504317 0.799968572 0.806194821 0.810957763 0.816258166 0.829295280 0.851878901 0.854586238 0.866258843 0.872923327 0.898577741 0.899902106 0.905480585 0.907793636 0.912252785 0.924487724 0.942420064 0.970057903 0.988084294 0.990719871 1.043624494 1.398118987 1.507203045</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">140</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.69107525" y3="1.91103174" z3="5.20552607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.93956618" y3="2.71280296" z3="4.48563531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.36165089" y3="2.05315601" z3="5.51705289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33040031" y3="2.05382384" z3="6.09382109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89597806" y3="0.53190601" z3="4.57989694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65259504" y3="-0.24715011" z3="5.32357486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.18276881" y3="0.4013999" z3="3.74163644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3166918" y3="0.29709849" z3="4.05328259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36934088" y3="-0.70996245" z3="3.59322999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.50576867" y3="1.02090779" z3="3.23368086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45057965" y3="0.41835543" z3="5.08393936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40283697" y3="0.36162995" z3="4.53732254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.40933998" y3="1.39647322" z3="5.59315915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49310272" y3="-0.71398007" z3="6.12198307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49238127" y3="-1.74349175" z3="8.19456492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42768719" y3="-2.33332545" z3="8.17344074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36194952" y3="-1.37946432" z3="9.23792111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31817614" y3="-2.68967971" z3="7.88067595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25019152" y3="-3.47817948" z3="8.66079517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37602026" y3="-2.10955" z3="7.94077981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42856243" y3="-3.35239229" z3="6.50794003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.4513454" y3="-2.56263499" z3="5.73565211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41006141" y3="-3.8516507" z3="6.43211995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31361911" y3="-4.35061826" z3="6.18382669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.54249623" y3="-4.83679392" z3="5.21620752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30782613" y3="-5.16095721" z3="6.93986754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.080905" y3="-3.72813788" z3="6.10424843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.09408444" y3="-2.89168341" z3="5.38183847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40122814" y3="-3.32353181" z3="7.07949344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83793645" y3="-4.46676233" z3="5.78462989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31830183" y3="-1.64067232" z3="5.94538149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64534457" y3="-0.59617347" z3="7.23929245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85606324" y3="0.16152026" z3="7.23322732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78432525" y3="2.35776533" z3="7.73903728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48850898" y3="2.72589642" z3="6.96215513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94847262" y3="3.07023518" z3="7.82939972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3259992" y3="2.34212669" z3="8.70457956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24685291" y3="0.96867556" z3="7.38407903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08946696" y3="0.26098553" z3="7.26480024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74280681" y3="1.00465884" z3="6.40326409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27216962" y3="0.40335116" z3="8.41218605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14044267" y3="-0.67366144" z3="8.24214893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69508648" y3="0.51768731" z3="9.42932258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9022688" y3="1.07616354" z3="8.42286261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67490771" y3="2.15609216" z3="7.8859869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23839513" y3="0.70716626" z3="9.24242193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6911,1.911,5.2055;-.9396,2.7128,4.4856;.3617,2.0532,5.5171;-1.3304,2.0538,6.0938;-.896,.5319,4.5799;-.6526,-.2472,5.3236;-.1828,.4014,3.7416;-2.3167,.2971,4.0533;-2.3693,-.71,3.5932;-2.5058,1.0209,3.2337;-3.4506,.4184,5.0839;-4.4028,.3616,4.5373;-3.4093,1.3965,5.5932;-3.4931,-.714,6.122;-2.4924,-1.7435,8.1946;-3.4277,-2.3333,8.1734;-2.3619,-1.3795,9.2379;-1.3182,-2.6897,7.8807;-1.2502,-3.4782,8.6608;-.376,-2.1096,7.9408;-1.4286,-3.3524,6.5079;-1.4513,-2.5626,5.7357;-2.4101,-3.8517,6.4321;-.3136,-4.3506,6.1838;-.5425,-4.8368,5.2162;-.3078,-5.161,6.9399;1.0809,-3.7281,6.1042;1.0941,-2.8917,5.3818;1.4012,-3.3235,7.0795;1.8379,-4.4668,5.7846;-4.3183,-1.6407,5.9454;-2.6453,-.5962,7.2393;-1.8561,.1615,7.2332;-6.7843,2.3578,7.739;-7.4885,2.7259,6.9622;-5.9485,3.0702,7.8294;-7.326,2.3421,8.7046;-6.2469,.9687,7.3841;-7.0895,.261,7.2648;-5.7428,1.0047,6.4033;-5.2722,.4034,8.4122;-5.1404,-.6737,8.2421;-5.6951,.5177,9.4293;-3.9023,1.0762,8.4229;-3.6749,2.1561,7.886;-3.2384,.7072,9.2424;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723327102403</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004718374523 0.001458293572 0.026176319100 0.008511594603</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033579091 -0.004669499 0.000338744 0.000643727 0.000922660 0.001389405 0.001607261 0.002164939 0.002843932 0.003916290 0.005101893 0.005731488 0.006106230 0.007221875 0.007428246 0.007902797 0.008725368 0.010795579 0.011613483 0.012722859 0.014002856 0.015214854 0.017042844 0.020334099 0.021600070 0.022257797 0.026285248 0.027807702 0.034111804 0.034972929 0.039318974 0.041891309 0.042206716 0.043477578 0.046639673 0.049417313 0.049673673 0.050413121 0.050799148 0.052085001 0.053704969 0.055400185 0.056004449 0.058388231 0.059279115 0.062960887 0.064396332 0.067183275 0.069963671 0.073281226 0.076237426 0.077848910 0.078619775 0.080576586 0.082535758 0.085977804 0.092159346 0.097008986 0.100421680 0.105147687 0.108594540 0.109756798 0.111646558 0.114346348 0.117164063 0.117519726 0.129215938 0.132499065 0.135268103 0.137352490 0.138877452 0.146848097 0.148930205 0.153514341 0.164315756 0.167904995 0.171607560 0.173940483 0.182233502 0.190943506 0.197392671 0.205046223 0.212935088 0.216594910 0.223797137 0.241932256 0.255040832 0.261926959 0.277823108 0.310357898 0.316394652 0.323752313 0.360108715 0.418743835 0.435363647 0.458129696 0.510593193 0.569587371 0.592574376 0.602626838 0.638370902 0.689150976 0.727026826 0.746143523 0.750907760 0.754392562 0.760941727 0.772577752 0.788096802 0.789508413 0.801254740 0.807752332 0.810987645 0.816259031 0.829902413 0.851946803 0.855026246 0.866339486 0.873181164 0.899219190 0.899943580 0.905721060 0.909006191 0.912271208 0.924651162 0.942431445 0.971842823 0.988126828 0.991072942 1.045025897 1.398122861 1.507220492</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">141</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.67579042" y3="1.90419395" z3="5.2045549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.92124465" y3="2.70618201" z3="4.48239257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.37724356" y3="2.04005659" z3="5.51617509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.31365206" y3="2.05559682" z3="6.09503562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89178521" y3="0.52412255" z3="4.58232899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65368577" y3="-0.25320735" z3="5.32926472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1782135" y3="0.38625934" z3="3.74558753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3111734" y3="0.2935151" z3="4.05375056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36275728" y3="-0.71281561" z3="3.60143162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49390868" y3="1.01562359" z3="3.23228462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44425003" y3="0.42067879" z3="5.0824491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40744726" y3="0.37256631" z3="4.53879424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39613127" y3="1.40109332" z3="5.59306781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4911436" y3="-0.70950046" z3="6.12228865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49397777" y3="-1.73931034" z3="8.19593539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43059941" y3="-2.32813545" z3="8.17637656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36146882" y3="-1.37602864" z3="9.2392424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32153746" y3="-2.68645918" z3="7.88081513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25325987" y3="-3.47514462" z3="8.66071734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37918995" y3="-2.1070721" z3="7.93965992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43538943" y3="-3.34917283" z3="6.50825917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.46415844" y3="-2.55948576" z3="5.73603317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4167455" y3="-3.85145222" z3="6.43776066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31921434" y3="-4.34365875" z3="6.17868565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55059711" y3="-4.83006639" z3="5.21237164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30682765" y3="-5.15447606" z3="6.93407018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07287369" y3="-3.71677485" z3="6.09242857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.07868349" y3="-2.87929873" z3="5.37061023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39814464" y3="-3.31245098" z3="7.0669633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83069475" y3="-4.45361088" z3="5.76572195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31459897" y3="-1.63710212" z3="5.94238716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64580182" y3="-0.59188694" z3="7.24153997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85929169" y3="0.16902762" z3="7.23919603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78471469" y3="2.34455204" z3="7.72514721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48019725" y3="2.71054942" z3="6.95378786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94898962" y3="3.05839865" z3="7.8037543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32892963" y3="2.33661343" z3="8.6891396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24982827" y3="0.95616459" z3="7.38489764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08994751" y3="0.24606533" z3="7.27773422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74571115" y3="0.9835881" z3="6.40783631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27396795" y3="0.40279386" z3="8.42328209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1379604" y3="-0.68112675" z3="8.26832525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70159225" y3="0.52970463" z3="9.44614398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90897948" y3="1.08376033" z3="8.43204803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68497923" y3="2.1668398" z3="7.89878166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24197014" y3="0.71074708" z3="9.2488297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6758,1.9042,5.2046;-.9212,2.7062,4.4824;.3772,2.0401,5.5162;-1.3137,2.0556,6.095;-.8918,.5241,4.5823;-.6537,-.2532,5.3293;-.1782,.3863,3.7456;-2.3112,.2935,4.0538;-2.3628,-.7128,3.6014;-2.4939,1.0156,3.2323;-3.4443,.4207,5.0824;-4.4074,.3726,4.5388;-3.3961,1.4011,5.5931;-3.4911,-.7095,6.1223;-2.494,-1.7393,8.1959;-3.4306,-2.3281,8.1764;-2.3615,-1.376,9.2392;-1.3215,-2.6865,7.8808;-1.2533,-3.4751,8.6607;-.3792,-2.1071,7.9397;-1.4354,-3.3492,6.5083;-1.4642,-2.5595,5.736;-2.4167,-3.8515,6.4378;-.3192,-4.3437,6.1787;-.5506,-4.8301,5.2124;-.3068,-5.1545,6.9341;1.0729,-3.7168,6.0924;1.0787,-2.8793,5.3706;1.3981,-3.3125,7.067;1.8307,-4.4536,5.7657;-4.3146,-1.6371,5.9424;-2.6458,-.5919,7.2415;-1.8593,.169,7.2392;-6.7847,2.3446,7.7251;-7.4802,2.7105,6.9538;-5.949,3.0584,7.8038;-7.3289,2.3366,8.6891;-6.2498,.9562,7.3849;-7.0899,.2461,7.2777;-5.7457,.9836,6.4078;-5.274,.4028,8.4233;-5.138,-.6811,8.2683;-5.7016,.5297,9.4461;-3.909,1.0838,8.432;-3.685,2.1668,7.8988;-3.242,.7107,9.2488;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723366989352</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004501726022 0.001132726748 0.026383998607 0.008512476505</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033488764 -0.003287667 0.000337024 0.000640948 0.000930883 0.001387301 0.001616091 0.002164832 0.002842329 0.003930397 0.005104553 0.005730553 0.006099988 0.007274462 0.007483619 0.007898331 0.008803278 0.010849014 0.011918674 0.012793668 0.013997501 0.015419340 0.017050098 0.020369722 0.021634937 0.022334179 0.026314527 0.027896461 0.034296720 0.035049058 0.039380485 0.041945047 0.042532815 0.043493620 0.046641282 0.049416303 0.049704607 0.050504977 0.050981295 0.052411999 0.053709879 0.055400687 0.056295093 0.058527598 0.059281884 0.063108674 0.064510528 0.067165251 0.069963524 0.073282318 0.076248211 0.077864655 0.078620357 0.080607286 0.082534488 0.086018745 0.092175463 0.097015854 0.100459046 0.105295159 0.109126077 0.110703209 0.111657206 0.114360002 0.117161035 0.117732791 0.129539779 0.132508744 0.135266038 0.137557788 0.138887383 0.146903003 0.149745450 0.153511218 0.164584388 0.167930631 0.171629040 0.173984918 0.182270573 0.191646843 0.197394812 0.205044605 0.213007923 0.216598617 0.223797799 0.241948289 0.255094136 0.262090969 0.279410224 0.313083344 0.316473074 0.323903340 0.360084689 0.418984272 0.435498616 0.458729289 0.511154965 0.569606930 0.592569408 0.602635561 0.639199548 0.689553736 0.727252922 0.746145947 0.750915667 0.755005328 0.761538236 0.772703821 0.788342405 0.789530519 0.802043984 0.809572809 0.810990791 0.816258363 0.829913343 0.851951728 0.855074848 0.866348965 0.873236890 0.899319285 0.900003244 0.905757161 0.909025219 0.912335016 0.924866441 0.942834295 0.972505245 0.988627201 0.992022255 1.045548066 1.398414343 1.507225376</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">142</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66241672" y3="1.89667937" z3="5.20081313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.89812077" y3="2.69707187" z3="4.47343776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.38127912" y3="2.03381999" z3="5.52349834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3075365" y3="2.05096808" z3="6.07877383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87998124" y3="0.51564804" z3="4.58634493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.6492889" y3="-0.25905362" z3="5.33775574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16573073" y3="0.37074588" z3="3.75248432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30248938" y3="0.29248888" z3="4.05793642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36583591" y3="-0.71714871" z3="3.60322055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48330107" y3="1.01410774" z3="3.23432459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43724154" y3="0.42830895" z3="5.08678034">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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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>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.56160713" y3="-4.82809963" z3="5.20997537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.82226884" y3="-4.44207006" z3="5.74634193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30852907" y3="-1.63255086" z3="5.93934056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64808267" y3="-0.58529783" z3="7.24782336">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8622433" y3="0.17673193" z3="7.2471043">
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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="-7.34163569" y3="2.34093952" z3="8.67841122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74162193" y3="0.95828895" z3="6.41358852">
                           <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="-5.13247124" y3="-0.67785964" z3="8.29049111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91188723" y3="1.08611514" z3="8.44334067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69355566" y3="2.16682883" z3="7.90679359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24144119" y3="0.71854154" z3="9.25819116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6624,1.8967,5.2008;-.8981,2.6971,4.4734;.3813,2.0338,5.5235;-1.3075,2.051,6.0788;-.88,.5156,4.5863;-.6493,-.2591,5.3378;-.1657,.3707,3.7525;-2.3025,.2925,4.0579;-2.3658,-.7171,3.6032;-2.4833,1.0141,3.2343;-3.4372,.4283,5.0868;-4.3937,.3809,4.54;-3.3868,1.4081,5.5957;-3.4881,-.7034,6.1253;-2.4947,-1.7352,8.1997;-3.4314,-2.3232,8.1803;-2.3603,-1.3738,9.2429;-1.3236,-2.6835,7.8797;-1.2522,-3.4717,8.6601;-.3798,-2.1048,7.9336;-1.4426,-3.3472,6.5079;-1.4763,-2.5582,5.7357;-2.4219,-3.8519,6.4406;-.3254,-4.339,6.174;-.5616,-4.8281,5.21;-.3066,-5.1479,6.931;1.0648,-3.7082,6.078;1.0628,-2.8697,5.3572;1.3959,-3.3045,7.0509;1.8223,-4.4421,5.7463;-4.3085,-1.6326,5.9393;-2.6481,-.5853,7.2478;-1.8622,.1767,7.2471;-6.7923,2.3388,7.7161;-7.4896,2.6938,6.9274;-5.9575,3.0524,7.7919;-7.3416,2.3409,8.6784;-6.2504,.9438,7.393;-7.0897,.2324,7.289;-5.7416,.9583,6.4136;-5.2767,.4041,8.4376;-5.1325,-.6779,8.2905;-5.7063,.5333,9.4538;-3.9119,1.0861,8.4433;-3.6936,2.1668,7.9068;-3.2414,.7185,9.2582;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723362498791</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005293820477 0.001262845314 0.030963099214 0.008512468857</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033413826 -0.004403020 0.000402381 0.000664797 0.000928833 0.001373673 0.001614876 0.002164338 0.002848165 0.003928235 0.005098969 0.005765882 0.006413242 0.007269324 0.007565157 0.007918959 0.008820487 0.010873744 0.012159448 0.013174080 0.014407531 0.015683506 0.017146102 0.020459537 0.021632205 0.022339105 0.026322060 0.027981370 0.034696118 0.035369420 0.039432676 0.041989193 0.042816518 0.043631465 0.046643023 0.049419536 0.049752896 0.050501384 0.051125406 0.052968021 0.053722178 0.055424104 0.056342863 0.058879307 0.059312787 0.063315613 0.064506866 0.067159240 0.069961699 0.073283653 0.076247093 0.077885664 0.078745688 0.080610411 0.082565156 0.086013085 0.092189885 0.097015729 0.100473100 0.105321218 0.109253863 0.111296390 0.111748285 0.114358384 0.117217049 0.117782041 0.129835018 0.132534205 0.135293130 0.137570655 0.138885417 0.146913432 0.149816475 0.153529632 0.164966496 0.168265179 0.171628362 0.174018711 0.182303306 0.191752003 0.197394632 0.205045695 0.213070749 0.216814336 0.223847297 0.241943540 0.255424505 0.262127427 0.279853962 0.315732438 0.316741476 0.324368845 0.360468733 0.419402825 0.435541808 0.459970378 0.511457366 0.569610572 0.592579952 0.602647759 0.639588839 0.689688825 0.727471608 0.746145907 0.750915597 0.755032908 0.761597847 0.772723327 0.788537992 0.789749343 0.802269926 0.810769825 0.811182087 0.816264176 0.831648031 0.852077552 0.855866092 0.866406541 0.873264249 0.899321365 0.900009532 0.905881865 0.909065215 0.912379092 0.924953922 0.942940407 0.972851334 0.988882508 0.993794749 1.045703905 1.398614242 1.507230566</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">143</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64847647" y3="1.89189939" z3="5.20015472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.87793615" y3="2.68788288" z3="4.46764351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41224222" y3="2.0138356" z3="5.51210119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28804487" y3="2.06237776" z3="6.08875051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.878968" y3="0.5073115" z3="4.59116197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65244203" y3="-0.26543726" z3="5.34681665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16365374" y3="0.35250048" z3="3.7591731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29949307" y3="0.28989834" z3="4.06124687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36231948" y3="-0.71822907" z3="3.6122521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47442671" y3="1.01062221" z3="3.23620504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43232083" y3="0.43223489" z3="5.08962851">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49504281" y3="-1.72977969" z3="8.20428776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35713334" y3="-1.37043901" z3="9.24826377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32494009" y3="-2.67743154" z3="7.87946489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45015532" y3="-3.34287909" z3="6.50888358">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3325664" y3="-4.33301684" z3="6.16928682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.57292641" y3="-4.82376375" z3="5.20746653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30683711" y3="-5.14109948" z3="6.92763199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0552388" y3="-3.69944588" z3="6.06405947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.04856317" y3="-2.86301571" z3="5.34191065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3914024" y3="-3.29240282" z3="7.03324966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8115805" y3="-4.43235142" z3="5.72929035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30031122" y3="-1.63126449" z3="5.93765238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64959246" y3="-0.57816333" z3="7.25520522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86474636" y3="0.1844126" z3="7.25690052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79832804" y3="2.32374924" z3="7.70389485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49519712" y3="2.66705764" z3="6.92301509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96776602" y3="3.04460291" z3="7.78088845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34611035" y3="2.33044915" z3="8.66433547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25125363" y3="0.93409821" z3="7.39161557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08842351" y3="0.21846561" z3="7.28997088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74286861" y3="0.94484536" z3="6.41739141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27681786" y3="0.40512833" z3="8.4395393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.13235979" y3="-0.67747655" z3="8.30089471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.71110001" y3="0.54117358" z3="9.45771664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91408552" y3="1.09064971" z3="8.44877069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69425146" y3="2.17479461" z3="7.91580786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24534956" y3="0.72116602" z3="9.26616031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6485,1.8919,5.2002;-.8779,2.6879,4.4676;.4122,2.0138,5.5121;-1.288,2.0624,6.0888;-.879,.5073,4.5912;-.6524,-.2654,5.3468;-.1637,.3525,3.7592;-2.2995,.2899,4.0612;-2.3623,-.7182,3.6123;-2.4744,1.0106,3.2362;-3.4323,.4322,5.0896;-4.3902,.3889,4.5431;-3.3773,1.4124,5.5977;-3.4854,-.6986,6.1286;-2.495,-1.7298,8.2043;-3.432,-2.318,8.187;-2.3571,-1.3704,9.2483;-1.3249,-2.6774,7.8795;-1.2491,-3.4649,8.6601;-.3825,-2.0973,7.929;-1.4502,-3.3429,6.5089;-1.4908,-2.5551,5.7351;-2.4296,-3.8498,6.4486;-.3326,-4.333,6.1693;-.5729,-4.8238,5.2075;-.3068,-5.1411,6.9276;1.0552,-3.6994,6.0641;1.0486,-2.863,5.3419;1.3914,-3.2924,7.0332;1.8116,-4.4324,5.7293;-4.3003,-1.6313,5.9377;-2.6496,-.5782,7.2552;-1.8647,.1844,7.2569;-6.7983,2.3237,7.7039;-7.4952,2.6671,6.923;-5.9678,3.0446,7.7809;-7.3461,2.3304,8.6643;-6.2513,.9341,7.3916;-7.0884,.2185,7.29;-5.7429,.9448,6.4174;-5.2768,.4051,8.4395;-5.1324,-.6775,8.3009;-5.7111,.5412,9.4577;-3.9141,1.0906,8.4488;-3.6943,2.1748,7.9158;-3.2453,.7212,9.2662;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723343744107</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007817365725 0.001500381304 0.024488008407 0.008513478726</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033265169 -0.004329314 0.000405067 0.000670441 0.000926253 0.001389542 0.001653506 0.002170790 0.002848363 0.003924927 0.005095402 0.005768872 0.006904588 0.007321996 0.007636409 0.007935799 0.008854075 0.010881721 0.012182093 0.013330822 0.014835092 0.015980651 0.017359824 0.020599271 0.021661513 0.022359008 0.026322289 0.028089376 0.034849185 0.036144786 0.039432246 0.042008821 0.042962589 0.043947318 0.046646630 0.049418259 0.049810851 0.050563890 0.051141858 0.053150664 0.053725161 0.055531158 0.056349262 0.059111199 0.059534652 0.063768192 0.064607538 0.067156532 0.069964922 0.073284160 0.076248398 0.077952827 0.078926394 0.080593693 0.082604174 0.086025338 0.092187854 0.097031088 0.100476156 0.105324240 0.109296225 0.111261489 0.112122959 0.114367294 0.117308549 0.117870601 0.129919801 0.132753054 0.135364823 0.137579940 0.138885051 0.146927874 0.149823775 0.153596986 0.165160872 0.169124662 0.171697047 0.174012906 0.182306207 0.191755952 0.197405560 0.205097562 0.213089278 0.217546370 0.224340839 0.241945024 0.256006141 0.262176095 0.279988843 0.316315770 0.318807846 0.325361130 0.361742153 0.419767733 0.435809786 0.461116463 0.511715938 0.569685351 0.592639345 0.602652742 0.639716059 0.689764499 0.727462706 0.746151809 0.750927018 0.755050934 0.761667451 0.772723020 0.788585869 0.790146408 0.802385026 0.810896497 0.811760775 0.816265610 0.836002614 0.852312260 0.856039261 0.866624898 0.873637166 0.899822381 0.900034266 0.905870737 0.909601376 0.912571046 0.924963368 0.943491808 0.973832283 0.989091111 0.995063592 1.046315749 1.399336082 1.507238296</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">144</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.6297796" y3="1.88607266" z3="5.19779798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.85442099" y3="2.68146436" z3="4.4604717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41323029" y3="2.01352505" z3="5.52304683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27517173" y3="2.0601611" z3="6.07351794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86639857" y3="0.50106052" z3="4.59733068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.6478724" y3="-0.26870807" z3="5.35784985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15247622" y3="0.33577094" z3="3.76485567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2900943" y3="0.28994376" z3="4.06605331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35826289" y3="-0.72006217" z3="3.61847014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46113346" y3="1.00873636" z3="3.23852868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42460106" y3="0.43728731" z3="5.09162729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38430007" y3="0.39823851" z3="4.54464679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36753747" y3="1.41694016" z3="5.60004822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48082948" y3="-0.69362617" z3="6.12991959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49497122" y3="-1.72305043" z3="8.2079893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43183492" y3="-2.31141394" z3="8.19287071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35435457" y3="-1.36457397" z3="9.25111146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32652869" y3="-2.67015247" z3="7.87846028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24597733" y3="-3.45656543" z3="8.65949054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38400348" y3="-2.08918027" z3="7.92199062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45812741" y3="-3.33803425" z3="6.50989971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.50287107" y3="-2.55229139" z3="5.73497657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43699618" y3="-3.84563106" z3="6.45513012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34180132" y3="-4.32794006" z3="6.16642758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.58860311" y3="-4.82128025" z3="5.20658946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31119274" y3="-5.13424581" z3="6.92593485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04483297" y3="-3.69342533" z3="6.05056522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.03056114" y3="-2.85725658" z3="5.32699444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38764598" y3="-3.28538449" z3="7.01719193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79970296" y3="-4.42627922" z3="5.70979346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29091522" y3="-1.6293083" z3="5.93390772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65160751" y3="-0.5702605" z3="7.26092418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86788581" y3="0.19393088" z3="7.26432501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80188208" y3="2.31602861" z3="7.69789494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49923149" y3="2.65382079" z3="6.90456116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.97243062" y3="3.03710363" z3="7.76315273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3536618" y3="2.33039889" z3="8.65866577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25444604" y3="0.92017065" z3="7.39788395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08906501" y3="0.19995483" z3="7.30572106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74620303" y3="0.92035735" z3="6.41916412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27874386" y3="0.3996901" z3="8.45162604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.13178565" y3="-0.68475784" z3="8.31947021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70799466" y3="0.53975386" z3="9.46693301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91872796" y3="1.09115252" z3="8.45055426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70707262" y3="2.17419766" z3="7.91537516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24814852" y3="0.72812374" z3="9.26814803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6298,1.8861,5.1978;-.8544,2.6815,4.4605;.4132,2.0135,5.523;-1.2752,2.0602,6.0735;-.8664,.5011,4.5973;-.6479,-.2687,5.3578;-.1525,.3358,3.7649;-2.2901,.2899,4.0661;-2.3583,-.7201,3.6185;-2.4611,1.0087,3.2385;-3.4246,.4373,5.0916;-4.3843,.3982,4.5446;-3.3675,1.4169,5.6;-3.4808,-.6936,6.1299;-2.495,-1.7231,8.208;-3.4318,-2.3114,8.1929;-2.3544,-1.3646,9.2511;-1.3265,-2.6702,7.8785;-1.246,-3.4566,8.6595;-.384,-2.0892,7.922;-1.4581,-3.338,6.5099;-1.5029,-2.5523,5.735;-2.437,-3.8456,6.4551;-.3418,-4.3279,6.1664;-.5886,-4.8213,5.2066;-.3112,-5.1342,6.9259;1.0448,-3.6934,6.0506;1.0306,-2.8573,5.327;1.3876,-3.2854,7.0172;1.7997,-4.4263,5.7098;-4.2909,-1.6293,5.9339;-2.6516,-.5703,7.2609;-1.8679,.1939,7.2643;-6.8019,2.316,7.6979;-7.4992,2.6538,6.9046;-5.9724,3.0371,7.7632;-7.3537,2.3304,8.6587;-6.2544,.9202,7.3979;-7.0891,.2,7.3057;-5.7462,.9204,6.4192;-5.2787,.3997,8.4516;-5.1318,-.6848,8.3195;-5.708,.5398,9.4669;-3.9187,1.0912,8.4506;-3.7071,2.1742,7.9154;-3.2481,.7281,9.2681;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723368159069</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005950685964 0.001149794084 0.022298766761 0.008513093190</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033171664 -0.002648648 0.000407628 0.000670786 0.000926068 0.001378028 0.001642403 0.002172355 0.002857712 0.003924856 0.005094714 0.005773004 0.007054765 0.007393804 0.007721063 0.007934263 0.008988909 0.010884073 0.012199027 0.013362887 0.014978750 0.015992935 0.017390441 0.020746703 0.021672888 0.022365198 0.026326615 0.028177030 0.034907511 0.036630998 0.039443917 0.042010627 0.043012641 0.044296842 0.046646097 0.049461039 0.049827301 0.050816722 0.051244140 0.053135947 0.053729501 0.055551439 0.056548181 0.059164673 0.059810943 0.063761345 0.064902441 0.067311766 0.069963930 0.073285729 0.076256743 0.077969112 0.079091023 0.080578105 0.082613157 0.086017726 0.092212193 0.097070339 0.100552963 0.105323084 0.109327157 0.111271737 0.112407039 0.114374351 0.117407974 0.117883462 0.129917115 0.132914040 0.135376537 0.137715030 0.138886509 0.146934130 0.149810501 0.153689172 0.165148012 0.169664489 0.171869978 0.174076723 0.182314399 0.191779912 0.197407259 0.205206249 0.213078896 0.218050408 0.224919768 0.241974314 0.256509476 0.262282496 0.280031876 0.316326809 0.319934897 0.325933734 0.362377406 0.420010166 0.435935193 0.461627323 0.511978048 0.569957715 0.592797238 0.602656876 0.639716908 0.689832822 0.727563726 0.746170191 0.750946901 0.755230293 0.762023362 0.772728589 0.788588784 0.790461087 0.802397819 0.810925272 0.811939381 0.816264589 0.839760823 0.852546933 0.856337473 0.866851404 0.874783295 0.900033174 0.901020587 0.905870018 0.909804424 0.912585931 0.924988863 0.943478023 0.974054531 0.989298391 0.995880553 1.047019093 1.400196453 1.507301895</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">145</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62040515" y3="1.88122799" z3="5.19624142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.83460837" y3="2.67222766" z3="4.45325132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43552906" y3="1.99618164" z3="5.51610645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26395189" y3="2.06688454" z3="6.07458261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86147026" y3="0.49410408" z3="4.60256917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64841785" y3="-0.27236438" z3="5.36819026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1440439" y3="0.32399223" z3="3.77849056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28241237" y3="0.28875171" z3="4.06904947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35782322" y3="-0.7220203" z3="3.62131563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44955024" y3="1.00855675" z3="3.24101891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41740914" y3="0.44504874" z3="5.09527895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37327341" y3="0.40798358" z3="4.54655808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35509442" y3="1.42494145" z3="5.60389958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47811613" y3="-0.6854879" z3="6.13313378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49333226" y3="-1.71545013" z3="8.21330207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43048029" y3="-2.30369514" z3="8.20140142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34809866" y3="-1.35783739" z3="9.25643786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32595435" y3="-2.66252954" z3="7.87726839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23892694" y3="-3.44662435" z3="8.66008252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38336816" y3="-2.08058365" z3="7.91269291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46641885" y3="-3.33484628" z3="6.51141781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.51698416" y3="-2.55201373" z3="5.73383037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.44500139" y3="-3.84399312" z3="6.46485994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35137405" y3="-4.32424227" z3="6.16459374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.60355542" y3="-4.82346844" z3="5.21031313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31372466" y3="-5.12590059" z3="6.92886726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.03347718" y3="-3.68738189" z3="6.03445583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01224208" y3="-2.8539513" z3="5.3085569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38420592" y3="-3.27563089" z3="6.99691399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7867105" y3="-4.41964503" z3="5.69073287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28435183" y3="-1.62290176" z3="5.93240201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6541152" y3="-0.56006222" z3="7.26892145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87012758" y3="0.20367907" z3="7.27193741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81108378" y3="2.30186258" z3="7.68750491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5059871" y3="2.63230469" z3="6.89504065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.98228503" y3="3.0243341" z3="7.7512659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36350863" y3="2.3215186" z3="8.64689089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25601377" y3="0.90751909" z3="7.39834778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09050376" y3="0.18992938" z3="7.30737977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7450362" y3="0.90440409" z3="6.42367558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27948422" y3="0.39682707" z3="8.45571823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.12682697" y3="-0.68607331" z3="8.32812172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.71540174" y3="0.54266223" z3="9.47105407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91848017" y3="1.08790133" z3="8.45588989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.71129802" y3="2.17487831" z3="7.92220626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24783402" y3="0.72943889" z3="9.27611854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6204,1.8812,5.1962;-.8346,2.6722,4.4533;.4355,1.9962,5.5161;-1.264,2.0669,6.0746;-.8615,.4941,4.6026;-.6484,-.2724,5.3682;-.144,.324,3.7785;-2.2824,.2888,4.069;-2.3578,-.722,3.6213;-2.4496,1.0086,3.241;-3.4174,.445,5.0953;-4.3733,.408,4.5466;-3.3551,1.4249,5.6039;-3.4781,-.6855,6.1331;-2.4933,-1.7155,8.2133;-3.4305,-2.3037,8.2014;-2.3481,-1.3578,9.2564;-1.326,-2.6625,7.8773;-1.2389,-3.4466,8.6601;-.3834,-2.0806,7.9127;-1.4664,-3.3348,6.5114;-1.517,-2.552,5.7338;-2.445,-3.844,6.4649;-.3514,-4.3242,6.1646;-.6036,-4.8235,5.2103;-.3137,-5.1259,6.9289;1.0335,-3.6874,6.0345;1.0122,-2.854,5.3086;1.3842,-3.2756,6.9969;1.7867,-4.4196,5.6907;-4.2844,-1.6229,5.9324;-2.6541,-.5601,7.2689;-1.8701,.2037,7.2719;-6.8111,2.3019,7.6875;-7.506,2.6323,6.895;-5.9823,3.0243,7.7513;-7.3635,2.3215,8.6469;-6.256,.9075,7.3983;-7.0905,.1899,7.3074;-5.745,.9044,6.4237;-5.2795,.3968,8.4557;-5.1268,-.6861,8.3281;-5.7154,.5427,9.4711;-3.9185,1.0879,8.4559;-3.7113,2.1749,7.9222;-3.2478,.7294,9.2761;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723370764380</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003911307682 0.000979706384 0.024759574039 0.008511328143</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033116332 -0.002174184 0.000404838 0.000670100 0.000926167 0.001370380 0.001642450 0.002181181 0.002898256 0.003938398 0.005090704 0.005781276 0.007091548 0.007483110 0.007704688 0.008016493 0.009159112 0.010884156 0.012202075 0.013360588 0.014977502 0.016006047 0.017393344 0.020749586 0.021672415 0.022385081 0.026331841 0.028206046 0.034909277 0.036786551 0.039450530 0.042015836 0.043040922 0.044476033 0.046645776 0.049509439 0.049824893 0.050912961 0.051742593 0.053335155 0.053811591 0.055544755 0.056893313 0.059208308 0.059914798 0.063781608 0.065042986 0.067719354 0.069967851 0.073286269 0.076274733 0.077994480 0.079143021 0.080564707 0.082611900 0.086012464 0.092308923 0.097133114 0.100677537 0.105322465 0.109332604 0.111294499 0.112522948 0.114373267 0.117413924 0.117905028 0.129983450 0.132975537 0.135376206 0.137833281 0.138885563 0.146940155 0.149814356 0.153730478 0.165195287 0.169784816 0.171930223 0.174286095 0.182366874 0.191788136 0.197409584 0.205531383 0.213065078 0.218170162 0.225489291 0.241980207 0.256642628 0.262311616 0.280123211 0.316328271 0.320434394 0.326073591 0.362418875 0.420038047 0.436133501 0.461686364 0.512184183 0.570378298 0.593024559 0.602679558 0.639777783 0.689861442 0.727593474 0.746183619 0.750984495 0.755384892 0.762427365 0.772769962 0.788588341 0.790615786 0.802408639 0.810930650 0.812013431 0.816264570 0.841140052 0.852667969 0.856509777 0.866896580 0.875503674 0.900048432 0.902430588 0.906149646 0.910230333 0.912593146 0.925049502 0.943509002 0.974145233 0.989391581 0.996055405 1.047500148 1.401085309 1.507362974</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">146</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59991769" y3="1.87731062" z3="5.19940834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.80984879" y3="2.66838828" z3="4.45354379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.44726111" y3="1.99039992" z3="5.52657551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.24596938" y3="2.06974074" z3="6.07314628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85404575" y3="0.48907842" z3="4.60952539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64564761" y3="-0.27696582" z3="5.37720129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14029734" y3="0.30512912" z3="3.77795939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27923009" y3="0.29159733" z3="4.07566873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3537295" y3="-0.71741248" z3="3.63089342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44060528" y3="1.01051382" z3="3.24654574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41369231" y3="0.45005324" z3="5.09866665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37168346" y3="0.41656279" z3="4.54950109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35157073" y3="1.42884556" z3="5.60652104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47543323" y3="-0.67964364" z3="6.13702712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49214953" y3="-1.70591093" z3="8.21902995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42868865" y3="-2.2949213" z3="8.21085629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34352544" y3="-1.34882297" z3="9.26141476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32632027" y3="-2.65276142" z3="7.87827092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23386129" y3="-3.43505329" z3="8.6620374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38458496" y3="-2.0699581" z3="7.90670854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.47482456" y3="-3.3292067" z3="6.51535799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.53186906" y3="-2.54915764" z3="5.73489653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.45335012" y3="-3.83916576" z3="6.47699269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3610678" y3="-4.31984672" z3="6.16275034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.62167015" y3="-4.82236256" z3="5.21141633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31594849" y3="-5.11933319" z3="6.92963811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.02199962" y3="-3.68332027" z3="6.0192555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.99538292" y3="-2.8541548" z3="5.28888356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37941427" y3="-3.26547553" z3="6.97626325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.77252194" y3="-4.41734172" z3="5.67382463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27719031" y3="-1.61996663" z3="5.93425955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65580383" y3="-0.55007729" z3="7.27629272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87090622" y3="0.21254699" z3="7.27837863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81112056" y3="2.28959997" z3="7.68047302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51200218" y3="2.60776997" z3="6.88528873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.98718694" y3="3.01849329" z3="7.73887772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3604189" y3="2.31375115" z3="8.64010403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25661586" y3="0.89492239" z3="7.39970083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08825692" y3="0.16823879" z3="7.31697972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75007795" y3="0.88501501" z3="6.42114124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27907813" y3="0.39076712" z3="8.45541959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.13101417" y3="-0.69430882" z3="8.33354095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.71046298" y3="0.53983267" z3="9.47007796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9208064" y3="1.08749735" z3="8.44912068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.71770331" y3="2.17358663" z3="7.91360422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25237253" y3="0.73598263" z3="9.27484808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5999,1.8773,5.1994;-.8098,2.6684,4.4535;.4473,1.9904,5.5266;-1.246,2.0697,6.0731;-.854,.4891,4.6095;-.6456,-.277,5.3772;-.1403,.3051,3.778;-2.2792,.2916,4.0757;-2.3537,-.7174,3.6309;-2.4406,1.0105,3.2465;-3.4137,.4501,5.0987;-4.3717,.4166,4.5495;-3.3516,1.4288,5.6065;-3.4754,-.6796,6.137;-2.4921,-1.7059,8.219;-3.4287,-2.2949,8.2109;-2.3435,-1.3488,9.2614;-1.3263,-2.6528,7.8783;-1.2339,-3.4351,8.662;-.3846,-2.07,7.9067;-1.4748,-3.3292,6.5154;-1.5319,-2.5492,5.7349;-2.4534,-3.8392,6.477;-.3611,-4.3198,6.1628;-.6217,-4.8224,5.2114;-.3159,-5.1193,6.9296;1.022,-3.6833,6.0193;.9954,-2.8542,5.2889;1.3794,-3.2655,6.9763;1.7725,-4.4173,5.6738;-4.2772,-1.62,5.9343;-2.6558,-.5501,7.2763;-1.8709,.2125,7.2784;-6.8111,2.2896,7.6805;-7.512,2.6078,6.8853;-5.9872,3.0185,7.7389;-7.3604,2.3138,8.6401;-6.2566,.8949,7.3997;-7.0883,.1682,7.317;-5.7501,.885,6.4211;-5.2791,.3908,8.4554;-5.131,-.6943,8.3335;-5.7105,.5398,9.4701;-3.9208,1.0875,8.4491;-3.7177,2.1736,7.9136;-3.2524,.736,9.2748;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723344207225</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003759901860 0.000946040862 0.020626690052 0.008510555241</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032875980 -0.002505054 0.000399537 0.000703668 0.000938649 0.001390283 0.001635990 0.002177180 0.002901233 0.003974630 0.005093987 0.005797802 0.007132475 0.007530097 0.007721559 0.008110934 0.009242715 0.010884271 0.012217381 0.013365373 0.015251890 0.016093491 0.017488441 0.020760207 0.021679376 0.022398431 0.026365570 0.028230727 0.034909304 0.036863856 0.039469425 0.042030326 0.043130300 0.044598846 0.046645536 0.049567986 0.049824229 0.050935649 0.052210032 0.053566538 0.054235791 0.055595920 0.057397117 0.059282130 0.060083769 0.064096387 0.065097333 0.068361555 0.069963061 0.073287286 0.076372414 0.077995389 0.079140496 0.080565871 0.082634156 0.086007594 0.092430498 0.097199763 0.100853349 0.105330183 0.109375634 0.111288459 0.112548371 0.114372635 0.117461398 0.117907495 0.130067257 0.132977089 0.135384037 0.137837870 0.138894198 0.146948315 0.149993143 0.153757835 0.165323606 0.169820954 0.171935277 0.174676838 0.182452797 0.191834126 0.197411404 0.205634000 0.213071599 0.218181111 0.225730005 0.241997054 0.256641661 0.262317628 0.280190304 0.316341436 0.320605358 0.326063326 0.362506968 0.420039108 0.436280081 0.461699221 0.512653692 0.571036562 0.593566483 0.602736605 0.639848930 0.689941221 0.727980707 0.746184723 0.750987048 0.755578373 0.762803378 0.772794089 0.788606473 0.790699817 0.802516612 0.810932357 0.812115293 0.816266417 0.841728448 0.852710629 0.856554661 0.867000768 0.875962706 0.900089403 0.903724053 0.906282189 0.910224656 0.912973806 0.925145022 0.943663802 0.974337413 0.989651684 0.996163636 1.047514979 1.401611551 1.507485516</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">147</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59529699" y3="1.87354601" z3="5.20257333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.79705288" y3="2.66372271" z3="4.45479595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4579813" y3="1.97876889" z3="5.5283207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.2405056" y3="2.07116792" z3="6.07667805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8491633" y3="0.48720096" z3="4.61404311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64756521" y3="-0.27816166" z3="5.383833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13044563" y3="0.3069248" z3="3.79575188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26936882" y3="0.2944359" z3="4.0756054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35199278" y3="-0.71541709" z3="3.62641078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4293595" y3="1.01640447" z3="3.24796373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40598866" y3="0.45719993" z3="5.09924096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.36265371" y3="0.42559381" z3="4.54893008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34050552" y3="1.43598897" z3="5.61004351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47125273" y3="-0.67213518" z3="6.13737337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48998814" y3="-1.69579422" z3="8.22253022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42714876" y3="-2.28439858" z3="8.21961509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33624111" y3="-1.33699384" z3="9.26368088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32594028" y3="-2.6426873" z3="7.87750383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22800671" y3="-3.42128903" z3="8.66425423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38412448" y3="-2.05904153" z3="7.89716916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.48269469" y3="-3.32525909" z3="6.51870943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54223858" y3="-2.54959276" z3="5.73561354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.46168705" y3="-3.83442035" z3="6.48828117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37328809" y3="-4.31831096" z3="6.1653889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.64184924" y3="-4.82812749" z3="5.22038278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32383312" y3="-5.11128768" z3="6.9370744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.00885068" y3="-3.68275328" z3="6.00534071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97475623" y3="-2.8590864" z3="5.26863955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37398852" y3="-3.25791644" z3="6.95615157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.75668509" y3="-4.41913191" z3="5.65834381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2713392" y3="-1.61290446" z3="5.93364727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65725645" y3="-0.53913843" z3="7.28094926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8697388" y3="0.22092227" z3="7.28012182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81913354" y3="2.27463178" z3="7.67128661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51460289" y3="2.59256461" z3="6.87235578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9918773" y3="2.99901011" z3="7.72464549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37373702" y3="2.30510574" z3="8.63124839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25719666" y3="0.87821814" z3="7.39899623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08822649" y3="0.15464866" z3="7.31735865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74981816" y3="0.86467556" z3="6.42231655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27403786" y3="0.38355385" z3="8.46348594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.12116073" y3="-0.70214129" z3="8.34657543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70568416" y3="0.53900892" z3="9.47735162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91551786" y3="1.08174438" z3="8.44842657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.72232655" y3="2.17167582" z3="7.91219065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24638536" y3="0.73973098" z3="9.27668887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5953,1.8735,5.2026;-.7971,2.6637,4.4548;.458,1.9788,5.5283;-1.2405,2.0712,6.0767;-.8492,.4872,4.614;-.6476,-.2782,5.3838;-.1304,.3069,3.7958;-2.2694,.2944,4.0756;-2.352,-.7154,3.6264;-2.4294,1.0164,3.248;-3.406,.4572,5.0992;-4.3627,.4256,4.5489;-3.3405,1.436,5.61;-3.4713,-.6721,6.1374;-2.49,-1.6958,8.2225;-3.4271,-2.2844,8.2196;-2.3362,-1.337,9.2637;-1.3259,-2.6427,7.8775;-1.228,-3.4213,8.6643;-.3841,-2.059,7.8972;-1.4827,-3.3253,6.5187;-1.5422,-2.5496,5.7356;-2.4617,-3.8344,6.4883;-.3733,-4.3183,6.1654;-.6418,-4.8281,5.2204;-.3238,-5.1113,6.9371;1.0089,-3.6828,6.0053;.9748,-2.8591,5.2686;1.374,-3.2579,6.9562;1.7567,-4.4191,5.6583;-4.2713,-1.6129,5.9336;-2.6573,-.5391,7.2809;-1.8697,.2209,7.2801;-6.8191,2.2746,7.6713;-7.5146,2.5926,6.8724;-5.9919,2.999,7.7246;-7.3737,2.3051,8.6312;-6.2572,.8782,7.399;-7.0882,.1546,7.3174;-5.7498,.8647,6.4223;-5.274,.3836,8.4635;-5.1212,-.7021,8.3466;-5.7057,.539,9.4774;-3.9155,1.0817,8.4484;-3.7223,2.1717,7.9122;-3.2464,.7397,9.2767;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723320911831</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004060789588 0.000944062820 0.024856830543 0.008512211520</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032834042 -0.002535610 0.000396432 0.000740415 0.000935768 0.001442779 0.001610069 0.002186432 0.002902768 0.004006694 0.005122099 0.005792127 0.007156925 0.007548987 0.007838610 0.008223946 0.009237247 0.010888386 0.012207126 0.013407285 0.015885569 0.016326664 0.017742083 0.020750239 0.021702619 0.022450682 0.026432412 0.028248960 0.034909802 0.036950133 0.039504968 0.042034557 0.043211667 0.044705541 0.046647740 0.049583324 0.049824201 0.050976759 0.052396906 0.053631528 0.054593186 0.055717529 0.057811721 0.059456071 0.060293739 0.064489827 0.065120237 0.068750879 0.069970003 0.073288706 0.076545225 0.078012392 0.079142654 0.080754843 0.082641708 0.086084351 0.092500834 0.097250923 0.100941190 0.105376857 0.109385063 0.111282853 0.112546913 0.114373185 0.117532474 0.118024607 0.130150176 0.132980953 0.135383459 0.137844883 0.138904800 0.146954404 0.150245161 0.153758437 0.165429078 0.169819235 0.171935999 0.175203495 0.182521294 0.191833642 0.197425714 0.205668420 0.213065136 0.218185241 0.225757799 0.241977769 0.256761375 0.262393298 0.280304306 0.316341651 0.320655109 0.326069134 0.362676250 0.420102971 0.436722608 0.461818918 0.513246781 0.572151179 0.593709048 0.602753026 0.639904639 0.689987697 0.728438658 0.746185769 0.750997426 0.755774609 0.763078512 0.772922515 0.788609978 0.790750068 0.802859735 0.811062988 0.812278615 0.816277861 0.841954518 0.852780993 0.856735872 0.867038805 0.876401324 0.900129129 0.904523181 0.906559516 0.910353132 0.914213763 0.925301546 0.943710996 0.974508470 0.989920561 0.996422142 1.047561595 1.401928459 1.507545778</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">148</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.57854257" y3="1.86832503" z3="5.20935603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.77573498" y3="2.65954358" z3="4.46057865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.46916771" y3="1.97027631" z3="5.5406525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22715752" y3="2.06807419" z3="6.07813394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.842557" y3="0.48260805" z3="4.62058037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64299044" y3="-0.28494395" z3="5.38915669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12831833" y3="0.2919145" z3="3.79082054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26859931" y3="0.2992022" z3="4.08324595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35323859" y3="-0.70846696" z3="3.63379638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42200543" y3="1.0221634" z3="3.25612666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40477701" y3="0.46556111" z3="5.10395908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.358547" y3="0.43364032" z3="4.55153708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33982761" y3="1.44405248" z3="5.61217859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47186945" y3="-0.66246957" z3="6.14263499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4863232" y3="-1.68593048" z3="8.22895542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42300805" y3="-2.27471796" z3="8.23001486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32830088" y3="-1.32712182" z3="9.26947376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32378341" y3="-2.63401654" z3="7.8787206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.21997049" y3="-3.40935914" z3="8.66807287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38178141" y3="-2.05037177" z3="7.88963832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.49078144" y3="-3.32362524" z3="6.5240417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55954044" y3="-2.55186205" z3="5.73566801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.46969827" y3="-3.83502518" z3="6.50508796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.38161979" y3="-4.31666448" z3="6.1664403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.65650615" y3="-4.83335382" z3="5.2280511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32129237" y3="-5.10509001" z3="6.94451105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.99773836" y3="-3.67890589" z3="5.98838636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95415727" y3="-2.85839937" z3="5.24761661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37334258" y3="-3.24907621" z3="6.93450378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74450522" y3="-4.41584943" z3="5.63665648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26975186" y3="-1.60411036" z3="5.93878451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65853639" y3="-0.52760153" z3="7.28896745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86758355" y3="0.22899806" z3="7.2831185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.8190736" y3="2.26080671" z3="7.66390334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51948292" y3="2.56770778" z3="6.86606309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.99650991" y3="2.99210577" z3="7.71233976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36944838" y3="2.29313928" z3="8.62250332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25798471" y3="0.86734908" z3="7.39854411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.0873605" y3="0.1395915" z3="7.32445322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75195239" y3="0.85057886" z3="6.42022113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27575784" y3="0.37926764" z3="8.4552016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.12287534" y3="-0.70498981" z3="8.34080829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70878046" y3="0.53698529" z3="9.46862054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91568373" y3="1.07808338" z3="8.44124732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.72427019" y3="2.17026993" z3="7.90632344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25105701" y3="0.7421634" z3="9.27819198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5785,1.8683,5.2094;-.7757,2.6595,4.4606;.4692,1.9703,5.5407;-1.2272,2.0681,6.0781;-.8426,.4826,4.6206;-.643,-.2849,5.3892;-.1283,.2919,3.7908;-2.2686,.2992,4.0832;-2.3532,-.7085,3.6338;-2.422,1.0222,3.2561;-3.4048,.4656,5.104;-4.3585,.4336,4.5515;-3.3398,1.4441,5.6122;-3.4719,-.6625,6.1426;-2.4863,-1.6859,8.229;-3.423,-2.2747,8.23;-2.3283,-1.3271,9.2695;-1.3238,-2.634,7.8787;-1.22,-3.4094,8.6681;-.3818,-2.0504,7.8896;-1.4908,-3.3236,6.524;-1.5595,-2.5519,5.7357;-2.4697,-3.835,6.5051;-.3816,-4.3167,6.1664;-.6565,-4.8334,5.2281;-.3213,-5.1051,6.9445;.9977,-3.6789,5.9884;.9542,-2.8584,5.2476;1.3733,-3.2491,6.9345;1.7445,-4.4158,5.6367;-4.2698,-1.6041,5.9388;-2.6585,-.5276,7.289;-1.8676,.229,7.2831;-6.8191,2.2608,7.6639;-7.5195,2.5677,6.8661;-5.9965,2.9921,7.7123;-7.3694,2.2931,8.6225;-6.258,.8673,7.3985;-7.0874,.1396,7.3245;-5.752,.8506,6.4202;-5.2758,.3793,8.4552;-5.1229,-.705,8.3408;-5.7088,.537,9.4686;-3.9157,1.0781,8.4412;-3.7243,2.1703,7.9063;-3.2511,.7422,9.2782;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723301159563</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004034153541 0.001026308463 0.026881033069 0.008511171787</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032825170 -0.003020138 0.000393829 0.000796890 0.000935887 0.001463880 0.001623137 0.002356557 0.002963374 0.004025756 0.005119687 0.005842664 0.007166995 0.007556057 0.007879162 0.008214508 0.009367959 0.010947848 0.012293462 0.013562938 0.016125723 0.016765799 0.018488400 0.020749796 0.021696133 0.022437310 0.026532682 0.028288940 0.034918279 0.037192222 0.039500369 0.042043645 0.043218867 0.044716751 0.046653994 0.049581761 0.049823333 0.051088627 0.052506197 0.053690167 0.054647452 0.055857142 0.057853798 0.059499567 0.060544617 0.064841132 0.065140772 0.068717145 0.069962699 0.073289245 0.076748522 0.078024700 0.079142545 0.081281458 0.082670477 0.086206200 0.092511455 0.097273059 0.100980213 0.105488360 0.109388785 0.111283625 0.112564067 0.114390902 0.117602422 0.118356959 0.130137643 0.133001861 0.135401359 0.137931124 0.138969484 0.146974284 0.150709622 0.153784669 0.165412127 0.169824408 0.171936882 0.175520587 0.182530559 0.191833615 0.197445633 0.205669695 0.213176497 0.218231390 0.225806898 0.241985302 0.256905345 0.262679834 0.280382685 0.316387684 0.320718769 0.326106167 0.362710674 0.420377163 0.437244077 0.462653845 0.513863020 0.573218820 0.593744314 0.602778371 0.639903967 0.690172901 0.728706265 0.746196713 0.751022258 0.755823260 0.763119117 0.772976831 0.788616460 0.790779391 0.803493532 0.811305191 0.812487703 0.816320742 0.842185566 0.852812808 0.856747542 0.867178280 0.876723079 0.900149807 0.904766192 0.906605106 0.910658100 0.915440184 0.925394068 0.943836194 0.974813598 0.990195951 0.996606696 1.047910095 1.402166582 1.507563492</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">149</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.57117956" y3="1.86602618" z3="5.21629419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.76081606" y3="2.6602182" z3="4.46916856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.48223752" y3="1.9578425" z3="5.54694905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.21826821" y3="2.07130001" z3="6.08896296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84042553" y3="0.48237691" z3="4.62400593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64539247" y3="-0.28632513" z3="5.39226578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12299224" y3="0.2952183" z3="3.80391378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26142393" y3="0.30225994" z3="4.08311729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34646137" y3="-0.70369757" z3="3.63268022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41347666" y3="1.02770658" z3="3.25757674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.39833502" y3="0.46892707" z3="5.1047669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.35847277" y3="0.44349685" z3="4.55381184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33055474" y3="1.44674586" z3="5.61847652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4672747" y3="-0.6587214" z3="6.14370611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48535806" y3="-1.67708734" z3="8.23215194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42143153" y3="-2.26662217" z3="8.23810754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32375582" y3="-1.31807183" z3="9.27151058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32417293" y3="-2.62483432" z3="7.87767096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.21497385" y3="-3.39763294" z3="8.66903728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38255432" y3="-2.04069809" z3="7.880804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.49688154" y3="-3.31932569" z3="6.52690218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.56852436" y3="-2.55133812" z3="5.7370975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.47424775" y3="-3.83071018" z3="6.51354542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.39039958" y3="-4.31510597" z3="6.16717401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.67597744" y3="-4.8398073" z3="5.23446897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32503925" y3="-5.09661382" z3="6.94966064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.98662317" y3="-3.67948802" z3="5.97367305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.94489168" y3="-2.87362912" z3="5.22128907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36284162" y3="-3.23139944" z3="6.90762275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.72807213" y3="-4.4213018" z3="5.63697903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26455343" y3="-1.6009568" z3="5.94090095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66134674" y3="-0.51790167" z3="7.29374564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86661072" y3="0.23498206" z3="7.28468447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.8247089" y3="2.25221553" z3="7.65438261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5278535" y3="2.55025935" z3="6.85121071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.00388" y3="2.98537517" z3="7.70082446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37480168" y3="2.29199152" z3="8.61544863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25689475" y3="0.85365988" z3="7.39781559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08427636" y3="0.12091148" z3="7.33169581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75580952" y3="0.82974182" z3="6.41713457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26983912" y3="0.37218349" z3="8.46431135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.12039575" y3="-0.71711777" z3="8.35903514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.6993575" y3="0.53749969" z3="9.47720477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91188067" y3="1.07335013" z3="8.43209141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.72981527" y3="2.16315899" z3="7.89032485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24822133" y3="0.75139519" z3="9.27368648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5712,1.866,5.2163;-.7608,2.6602,4.4692;.4822,1.9578,5.5469;-1.2183,2.0713,6.089;-.8404,.4824,4.624;-.6454,-.2863,5.3923;-.123,.2952,3.8039;-2.2614,.3023,4.0831;-2.3465,-.7037,3.6327;-2.4135,1.0277,3.2576;-3.3983,.4689,5.1048;-4.3585,.4435,4.5538;-3.3306,1.4467,5.6185;-3.4673,-.6587,6.1437;-2.4854,-1.6771,8.2322;-3.4214,-2.2666,8.2381;-2.3238,-1.3181,9.2715;-1.3242,-2.6248,7.8777;-1.215,-3.3976,8.669;-.3826,-2.0407,7.8808;-1.4969,-3.3193,6.5269;-1.5685,-2.5513,5.7371;-2.4742,-3.8307,6.5135;-.3904,-4.3151,6.1672;-.676,-4.8398,5.2345;-.325,-5.0966,6.9497;.9866,-3.6795,5.9737;.9449,-2.8736,5.2213;1.3628,-3.2314,6.9076;1.7281,-4.4213,5.637;-4.2646,-1.601,5.9409;-2.6613,-.5179,7.2937;-1.8666,.235,7.2847;-6.8247,2.2522,7.6544;-7.5279,2.5503,6.8512;-6.0039,2.9854,7.7008;-7.3748,2.292,8.6154;-6.2569,.8537,7.3978;-7.0843,.1209,7.3317;-5.7558,.8297,6.4171;-5.2698,.3722,8.4643;-5.1204,-.7171,8.359;-5.6994,.5375,9.4772;-3.9119,1.0734,8.4321;-3.7298,2.1632,7.8903;-3.2482,.7514,9.2737;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723250238961</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005249260106 0.001306714706 0.028913264370 0.008513497776</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032994755 -0.004692645 0.000393190 0.000855073 0.000943793 0.001469203 0.001594620 0.002665680 0.003022768 0.004092272 0.005119166 0.005989492 0.007169267 0.007551749 0.007878771 0.008219749 0.009451124 0.011129830 0.012494811 0.013986455 0.016299606 0.016981288 0.019457857 0.020927010 0.021695411 0.022445117 0.026723460 0.028485021 0.035111205 0.038059801 0.039522255 0.042169057 0.043612961 0.044813878 0.046652450 0.049585188 0.049825111 0.051216944 0.052569206 0.053828239 0.054649995 0.055883116 0.057882485 0.059519642 0.060748766 0.064909832 0.065132084 0.069019632 0.070007620 0.073293706 0.076894691 0.078032752 0.079155157 0.082112192 0.082744893 0.086235656 0.092535642 0.097273321 0.100975291 0.105735207 0.109495750 0.111335907 0.112570687 0.114430018 0.117613280 0.118649010 0.130177095 0.133045341 0.135504872 0.138004282 0.139146217 0.147018352 0.150909441 0.153872528 0.165495086 0.169822578 0.172215444 0.175581183 0.182545883 0.191834269 0.197446254 0.205701381 0.213239555 0.218543077 0.226232071 0.241958496 0.256956236 0.262841272 0.280388438 0.316605320 0.321367198 0.326173592 0.362801259 0.420896267 0.437592832 0.464971475 0.514239049 0.574324907 0.593898158 0.603265735 0.640021917 0.690758505 0.728761459 0.746201693 0.751043331 0.755866542 0.763256788 0.773073689 0.788909498 0.790957569 0.804160673 0.811630715 0.812616532 0.816333851 0.842344634 0.852868264 0.856750260 0.867177716 0.877612483 0.900162193 0.904791480 0.906951781 0.910878295 0.916202724 0.925522853 0.944143237 0.974813775 0.990316597 0.996637521 1.048241323 1.403567175 1.507570895</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">150</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.55950611" y3="1.86000372" z3="5.22481623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.74466814" y3="2.6545351" z3="4.47704854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.48731741" y3="1.95155315" z3="5.56072285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.21018691" y3="2.0637149" z3="6.09116243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.83212756" y3="0.47915415" z3="4.63145726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64158624" y3="-0.29302184" z3="5.39742522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.11632483" y3="0.28826986" z3="3.80698952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.25726722" y3="0.3087348" z3="4.09004317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35070536" y3="-0.69719502" z3="3.63219031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.40652177" y3="1.03746522" z3="3.26654057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.39604675" y3="0.47614945" z3="5.10861814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.34474022" y3="0.4437088" z3="4.5524865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33356196" y3="1.45248673" z3="5.6191582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46659622" y3="-0.65143123" z3="6.14694244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48254352" y3="-1.66887196" z3="8.23749605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41883963" y3="-2.25842674" z3="8.24811305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31607881" y3="-1.30788325" z3="9.27565536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32261566" y3="-2.61637847" z3="7.87961984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.20900432" y3="-3.38594796" z3="8.67293063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38221574" y3="-2.03129412" z3="7.87602045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.50346487" y3="-3.31731913" z3="6.53269622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.58171268" y3="-2.55343435" z3="5.73857698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.48205404" y3="-3.82979624" z3="6.53042955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.39936434" y3="-4.31398872" z3="6.17150571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.68954515" y3="-4.84493915" z3="5.24576794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32490234" y3="-5.09057151" z3="6.95900939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97575953" y3="-3.67809525" z3="5.95841348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.91597841" y3="-2.87586474" z3="5.19577667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36547827" y3="-3.22413821" z3="6.88787501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.71953528" y3="-4.42284252" z3="5.60863191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26072937" y3="-1.5944188" z3="5.94382043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66162309" y3="-0.50913049" z3="7.30079972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8625774" y3="0.23892959" z3="7.28656434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.83009971" y3="2.23464051" z3="7.64948014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52751969" y3="2.53684204" z3="6.85079978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.00634789" y3="2.96447104" z3="7.68472685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.38349602" y3="2.27488348" z3="8.6090769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26203072" y3="0.84196647" z3="7.39736449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08742962" y3="0.10997683" z3="7.32986326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76247342" y3="0.81869602" z3="6.41787411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26796891" y3="0.37185202" z3="8.45726364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11660197" y3="-0.71500261" z3="8.35321456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69174217" y3="0.54004608" z3="9.47059183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90791422" y3="1.0739702" z3="8.4248887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.73097018" y3="2.16997766" z3="7.88503196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24633291" y3="0.75842073" z3="9.27240794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5595,1.86,5.2248;-.7447,2.6545,4.477;.4873,1.9516,5.5607;-1.2102,2.0637,6.0912;-.8321,.4792,4.6315;-.6416,-.293,5.3974;-.1163,.2883,3.807;-2.2573,.3087,4.09;-2.3507,-.6972,3.6322;-2.4065,1.0375,3.2665;-3.396,.4761,5.1086;-4.3447,.4437,4.5525;-3.3336,1.4525,5.6192;-3.4666,-.6514,6.1469;-2.4825,-1.6689,8.2375;-3.4188,-2.2584,8.2481;-2.3161,-1.3079,9.2757;-1.3226,-2.6164,7.8796;-1.209,-3.3859,8.6729;-.3822,-2.0313,7.876;-1.5035,-3.3173,6.5327;-1.5817,-2.5534,5.7386;-2.4821,-3.8298,6.5304;-.3994,-4.314,6.1715;-.6895,-4.8449,5.2458;-.3249,-5.0906,6.959;.9758,-3.6781,5.9584;.916,-2.8759,5.1958;1.3655,-3.2241,6.8879;1.7195,-4.4228,5.6086;-4.2607,-1.5944,5.9438;-2.6616,-.5091,7.3008;-1.8626,.2389,7.2866;-6.8301,2.2346,7.6495;-7.5275,2.5368,6.8508;-6.0063,2.9645,7.6847;-7.3835,2.2749,8.6091;-6.262,.842,7.3974;-7.0874,.11,7.3299;-5.7625,.8187,6.4179;-5.268,.3719,8.4573;-5.1166,-.715,8.3532;-5.6917,.54,9.4706;-3.9079,1.074,8.4249;-3.731,2.17,7.885;-3.2463,.7584,9.2724;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723228403268</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005500518476 0.001322743199 0.028836976531 0.008513478723</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032984505 -0.004143546 0.000394684 0.000855582 0.000942002 0.001479690 0.001592061 0.002692831 0.003021511 0.004126057 0.005149561 0.005977657 0.007172112 0.007543776 0.007908002 0.008241346 0.009451564 0.011185376 0.012619896 0.014666067 0.016452420 0.017068717 0.019631207 0.021132925 0.021711400 0.022571580 0.026743313 0.028658877 0.035256143 0.038582917 0.039718434 0.042212307 0.044335173 0.046629476 0.046797200 0.049601626 0.049829797 0.051301116 0.052579493 0.054003253 0.054659041 0.055877914 0.058331754 0.059512469 0.060928764 0.064905160 0.065241375 0.069331286 0.070149329 0.073298637 0.076931422 0.078066278 0.079173766 0.082431519 0.083138502 0.086252774 0.092587535 0.097278114 0.100981772 0.106075733 0.109896192 0.112010591 0.112580208 0.114596120 0.117612820 0.118693233 0.130194031 0.133049896 0.135535593 0.137994375 0.139324539 0.147061203 0.150965120 0.153872389 0.165642014 0.169821432 0.172809510 0.175577919 0.182682254 0.191844813 0.197503511 0.205752508 0.213290362 0.218944949 0.226466752 0.242032595 0.256976920 0.262917197 0.280552255 0.316787918 0.322995847 0.326678583 0.363035448 0.421448745 0.437819596 0.467914678 0.514544256 0.574759967 0.594176520 0.604210361 0.640414041 0.692203486 0.728981846 0.746215360 0.751058980 0.756235027 0.764170514 0.773075437 0.789129848 0.791290908 0.804724728 0.811719762 0.812614546 0.816351235 0.842647961 0.852901320 0.856991330 0.867199785 0.878716245 0.900173181 0.904790353 0.907241427 0.911067011 0.916210749 0.925520619 0.944142688 0.974842291 0.990332334 0.996826856 1.048340435 1.405878183 1.507577003</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">151</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.54908825" y3="1.85429418" z3="5.2330377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.72781333" y3="2.65186623" z3="4.48670327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.50194614" y3="1.93625944" z3="5.57022767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.2002292" y3="2.06120633" z3="6.10055777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.82784308" y3="0.47562625" z3="4.63506197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63743376" y3="-0.29837316" z3="5.39954491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.11251353" y3="0.28481206" z3="3.81051874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.25078896" y3="0.30936564" z3="4.09161701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34103727" y3="-0.6926191" z3="3.63581304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.39463783" y3="1.04082997" z3="3.27038786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.38943928" y3="0.47970374" z3="5.10983511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.34888479" y3="0.45677319" z3="4.55597776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32023974" y3="1.45770742" z3="5.62530675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46359957" y3="-0.64575499" z3="6.14919348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48036921" y3="-1.66187628" z3="8.24197652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41645396" y3="-2.25111635" z3="8.25558006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31046229" y3="-1.30146754" z3="9.27970014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32207229" y3="-2.61122749" z3="7.88015701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.20363692" y3="-3.37713644" z3="8.67660202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3800896" y3="-2.02674688" z3="7.86805382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.51029288" y3="-3.31911648" z3="6.53763308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.59712694" y3="-2.5593762" z3="5.74005983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.48619218" y3="-3.83520286" z3="6.54414138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40435092" y3="-4.31389983" z3="6.17214792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.70462526" y3="-4.85576452" z3="5.25450251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31756688" y3="-5.08232693" z3="6.96772312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96576138" y3="-3.67363007" z3="5.9373066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.90019379" y3="-2.87839857" z3="5.17258314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36065249" y3="-3.21112564" z3="6.85903803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.70822112" y3="-4.41673493" z3="5.59452719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25900903" y3="-1.58795364" z3="5.94686596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66320241" y3="-0.50011335" z3="7.30617793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85971735" y3="0.24378187" z3="7.28788235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.83919786" y3="2.22903502" z3="7.64292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54943819" y3="2.51159325" z3="6.8377305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.02323092" y3="2.96856155" z3="7.68341354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.38681206" y3="2.27238908" z3="8.60309205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26188004" y3="0.83489169" z3="7.39678881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08604227" y3="0.09903374" z3="7.34139546">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76308327" y3="0.80566874" z3="6.41402331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26685242" y3="0.36919662" z3="8.45851446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11346153" y3="-0.71841101" z3="8.35933494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69382039" y3="0.54372159" z3="9.4719475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90617893" y3="1.0710012" z3="8.41492154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.73435862" y3="2.16271597" z3="7.86786077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24767053" y3="0.76879372" z3="9.26950369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5491,1.8543,5.233;-.7278,2.6519,4.4867;.5019,1.9363,5.5702;-1.2002,2.0612,6.1006;-.8278,.4756,4.6351;-.6374,-.2984,5.3995;-.1125,.2848,3.8105;-2.2508,.3094,4.0916;-2.341,-.6926,3.6358;-2.3946,1.0408,3.2704;-3.3894,.4797,5.1098;-4.3489,.4568,4.556;-3.3202,1.4577,5.6253;-3.4636,-.6458,6.1492;-2.4804,-1.6619,8.242;-3.4165,-2.2511,8.2556;-2.3105,-1.3015,9.2797;-1.3221,-2.6112,7.8802;-1.2036,-3.3771,8.6766;-.3801,-2.0267,7.8681;-1.5103,-3.3191,6.5376;-1.5971,-2.5594,5.7401;-2.4862,-3.8352,6.5441;-.4044,-4.3139,6.1721;-.7046,-4.8558,5.2545;-.3176,-5.0823,6.9677;.9658,-3.6736,5.9373;.9002,-2.8784,5.1726;1.3607,-3.2111,6.859;1.7082,-4.4167,5.5945;-4.259,-1.588,5.9469;-2.6632,-.5001,7.3062;-1.8597,.2438,7.2879;-6.8392,2.229,7.6429;-7.5494,2.5116,6.8377;-6.0232,2.9686,7.6834;-7.3868,2.2724,8.6031;-6.2619,.8349,7.3968;-7.086,.099,7.3414;-5.7631,.8057,6.414;-5.2669,.3692,8.4585;-5.1135,-.7184,8.3593;-5.6938,.5437,9.4719;-3.9062,1.071,8.4149;-3.7344,2.1627,7.8679;-3.2477,.7688,9.2695;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723237908164</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004588204956 0.001091108501 0.030652247435 0.008511990737</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032956866 -0.003280035 0.000392994 0.000850720 0.000942107 0.001493980 0.001592965 0.002740712 0.003116522 0.004136667 0.005184687 0.006157463 0.007202173 0.007598585 0.007907323 0.008260555 0.009656376 0.011200130 0.012611584 0.014945106 0.016491095 0.017058363 0.019631555 0.021141074 0.021701363 0.022545743 0.026754473 0.028833161 0.035257830 0.038731530 0.039733558 0.042226892 0.044396925 0.046645069 0.048631526 0.049597485 0.049831869 0.051301059 0.052581013 0.054033648 0.054666317 0.055891912 0.058970290 0.059538550 0.061189910 0.064923600 0.065792864 0.069302254 0.070193796 0.073314419 0.076931061 0.078177261 0.079173682 0.082519561 0.083383291 0.086342532 0.092610989 0.097288577 0.101009254 0.106369411 0.110120654 0.112574092 0.113375300 0.115239046 0.117636570 0.118768426 0.130188160 0.133048789 0.135541480 0.138036681 0.139388018 0.147055768 0.151020021 0.153890692 0.165693778 0.169823792 0.173065443 0.175606851 0.182826906 0.191844369 0.197546243 0.205839329 0.213509661 0.218989200 0.226459129 0.242000468 0.256967638 0.262965451 0.280521865 0.316779275 0.324350886 0.327637134 0.363030746 0.421434921 0.437887426 0.468555068 0.514940330 0.574786368 0.594501106 0.604554762 0.641063715 0.693665795 0.729003309 0.746256480 0.751059433 0.756834729 0.766108269 0.773114856 0.789133573 0.791441091 0.804960881 0.811738918 0.812678276 0.816363501 0.842744924 0.852909145 0.857208648 0.867281888 0.879525215 0.900236654 0.904796261 0.907298279 0.911128896 0.916261987 0.925541473 0.944384811 0.975196408 0.990456038 0.997630493 1.048554574 1.406909007 1.507578969</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">152</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.53486186" y3="1.84652335" z3="5.24079988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.70557603" y3="2.64595502" z3="4.4946007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.51265369" y3="1.92369808" z3="5.58332435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.18910781" y3="2.05636416" z3="6.10460436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.81990443" y3="0.46954883" z3="4.64155547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.6367429" y3="-0.30677722" z3="5.40503365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.10413311" y3="0.27596851" z3="3.81897052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24500393" y3="0.31348418" z3="4.09728051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34626178" y3="-0.69019299" z3="3.63557787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.38538114" y3="1.0463586" z3="3.27653136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.38622948" y3="0.48651799" z3="5.11318057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.33427294" y3="0.45657013" z3="4.55445945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32386182" y3="1.46203103" z3="5.62508593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46180092" y3="-0.63991058" z3="6.15159898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47958133" y3="-1.65613814" z3="8.24506619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41514109" y3="-2.24585559" z3="8.26184559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.30685914" y3="-1.29633961" z3="9.28204617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3223162" y3="-2.60531674" z3="7.87883348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.19880792" y3="-3.3693385" z3="8.67665215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38196098" y3="-2.02027279" z3="7.86140697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.51535763" y3="-3.31795593" z3="6.5396045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.61062706" y3="-2.56206183" z3="5.7398422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.48850749" y3="-3.8388356" z3="6.55456724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40858891" y3="-4.31057573" z3="6.17158584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.71306165" y3="-4.8609868" z3="5.26185539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31237925" y3="-5.07248377" z3="6.97050621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.95501982" y3="-3.66680244" z3="5.92170404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.88622911" y3="-2.88809288" z3="5.1419309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35002191" y3="-3.18160492" z3="6.82967061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.6961052" y3="-4.41324786" z3="5.59154537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25354963" y3="-1.58400846" z3="5.94751117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66491545" y3="-0.49238404" z3="7.3123965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85923413" y3="0.24887786" z3="7.29215011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.8445392" y3="2.21841611" z3="7.63670211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54832367" y3="2.5045207" z3="6.838841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.02800539" y3="2.9581992" z3="7.66006484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.39287457" y3="2.26666374" z3="8.60011209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26859026" y3="0.82400211" z3="7.39939771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08869759" y3="0.0812496" z3="7.35168747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77847351" y3="0.7909924" z3="6.41517045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26580552" y3="0.3693647" z3="8.45992344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11613023" y3="-0.72120813" z3="8.36805404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68456214" y3="0.54821456" z3="9.47271249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90585766" y3="1.07281441" z3="8.40689904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.7396056" y3="2.16814171" z3="7.85876813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24850715" y3="0.77636983" z3="9.26623122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5349,1.8465,5.2408;-.7056,2.646,4.4946;.5127,1.9237,5.5833;-1.1891,2.0564,6.1046;-.8199,.4695,4.6416;-.6367,-.3068,5.405;-.1041,.276,3.819;-2.245,.3135,4.0973;-2.3463,-.6902,3.6356;-2.3854,1.0464,3.2765;-3.3862,.4865,5.1132;-4.3343,.4566,4.5545;-3.3239,1.462,5.6251;-3.4618,-.6399,6.1516;-2.4796,-1.6561,8.2451;-3.4151,-2.2459,8.2618;-2.3069,-1.2963,9.282;-1.3223,-2.6053,7.8788;-1.1988,-3.3693,8.6767;-.382,-2.0203,7.8614;-1.5154,-3.318,6.5396;-1.6106,-2.5621,5.7398;-2.4885,-3.8388,6.5546;-.4086,-4.3106,6.1716;-.7131,-4.861,5.2619;-.3124,-5.0725,6.9705;.955,-3.6668,5.9217;.8862,-2.8881,5.1419;1.35,-3.1816,6.8297;1.6961,-4.4132,5.5915;-4.2535,-1.584,5.9475;-2.6649,-.4924,7.3124;-1.8592,.2489,7.2922;-6.8445,2.2184,7.6367;-7.5483,2.5045,6.8388;-6.028,2.9582,7.6601;-7.3929,2.2667,8.6001;-6.2686,.824,7.3994;-7.0887,.0812,7.3517;-5.7785,.791,6.4152;-5.2658,.3694,8.4599;-5.1161,-.7212,8.3681;-5.6846,.5482,9.4727;-3.9059,1.0728,8.4069;-3.7396,2.1681,7.8588;-3.2485,.7764,9.2662;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723205862726</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005240391632 0.001303942452 0.034704022668 0.008512603385</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033429372 -0.003920332 0.000414700 0.000861116 0.000980189 0.001465193 0.001614352 0.002769749 0.003393089 0.004141266 0.005181575 0.006578672 0.007298596 0.007875148 0.008058514 0.008299847 0.010258562 0.011198911 0.012612224 0.015231236 0.016505624 0.017066639 0.019597843 0.021143199 0.021710192 0.022579599 0.026756916 0.029076841 0.035319854 0.038855338 0.039735229 0.042491007 0.044397324 0.046644707 0.048954333 0.049686565 0.049852456 0.051301383 0.052581067 0.054034962 0.054701113 0.055883857 0.059236918 0.059597266 0.061405065 0.064932384 0.066780619 0.069547615 0.070251052 0.073317478 0.076971226 0.078401389 0.079241637 0.082587362 0.083526561 0.086545430 0.092612998 0.097289913 0.101069132 0.106593878 0.110115209 0.112573018 0.113859387 0.116444321 0.117701772 0.119091377 0.130260249 0.133087237 0.135564156 0.138066687 0.139406852 0.147056455 0.151071863 0.153969153 0.165673835 0.169822157 0.173132422 0.175602288 0.182922607 0.191882617 0.197550676 0.206140751 0.214016058 0.218996212 0.226562319 0.241991976 0.256959742 0.263188542 0.280534259 0.317028732 0.324841665 0.328910472 0.363121359 0.421483693 0.438594878 0.468545284 0.515536373 0.574817191 0.594761500 0.604560867 0.641597526 0.694486878 0.729148570 0.746262374 0.751062266 0.757114304 0.767751529 0.773353512 0.789436179 0.791464698 0.804965580 0.811745408 0.812678054 0.816537120 0.842774541 0.852931401 0.858953085 0.867404457 0.879761578 0.900235918 0.904840255 0.907360193 0.911672678 0.916713974 0.925705571 0.944494162 0.975232454 0.990603995 0.998868024 1.048732302 1.407179088 1.507601755</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">153</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
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                        </atom>
                        <atom elementType="H" id="a2" x3="-0.68637851" y3="2.63799888" z3="4.49892862">
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                        </atom>
                        <atom elementType="H" id="a3" x3="0.52652944" y3="1.90810105" z3="5.59033434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.17733894" y3="2.05280511" z3="6.1094831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.81526069" y3="0.46306176" z3="4.64608807">
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                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63677675" y3="-0.31486619" z3="5.40947192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.09902937" y3="0.26524642" z3="3.82414291">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.23847673" y3="0.31289191" z3="4.09789962">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33606947" y3="-0.68626971" z3="3.6370974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.37472775" y3="1.04899191" z3="3.2788512">
                           <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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                        </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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2463652" y3="0.79018362" z3="9.26333182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5225,1.8382,5.2462;-.6864,2.638,4.4989;.5265,1.9081,5.5903;-1.1773,2.0528,6.1095;-.8153,.4631,4.6461;-.6368,-.3149,5.4095;-.099,.2652,3.8241;-2.2385,.3129,4.0979;-2.3361,-.6863,3.6371;-2.3747,1.049,3.2789;-3.3796,.4875,5.1126;-4.335,.4672,4.5542;-3.3111,1.4642,5.6296;-3.4599,-.6382,6.151;-2.482,-1.6551,8.2453;-3.4184,-2.244,8.262;-2.3087,-1.2952,9.2823;-1.3257,-2.6046,7.881;-1.2014,-3.3656,8.6806;-.3856,-2.0188,7.8595;-1.5203,-3.3232,6.546;-1.6236,-2.5712,5.7439;-2.49,-3.8507,6.5678;-.4088,-4.3093,6.1764;-.7181,-4.867,5.2717;-.2981,-5.0666,6.9792;.9488,-3.6556,5.9062;.8515,-2.8769,5.1206;1.3551,-3.168,6.811;1.6983,-4.3965,5.5574;-4.2539,-1.5801,5.946;-2.6649,-.4917,7.3128;-1.858,.2483,7.2939;-6.8567,2.2129,7.6352;-7.5696,2.486,6.8295;-6.0438,2.9552,7.6606;-7.4028,2.2618,8.597;-6.2706,.8209,7.4015;-7.0907,.0821,7.3558;-5.7778,.7842,6.4169;-5.2646,.3734,8.4634;-5.11,-.7159,8.3755;-5.6836,.558,9.4765;-3.9058,1.0786,8.4046;-3.7421,2.1678,7.8486;-3.2464,.7902,9.2633;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723174858138</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003738793342 0.001295817465 0.035104960759 0.008513131003</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033111934 -0.003127925 0.000434743 0.000852145 0.000971149 0.001483115 0.001605198 0.002791457 0.003394084 0.004187553 0.005182139 0.006814144 0.007308271 0.007906242 0.008147345 0.008535651 0.010594596 0.011213655 0.012634381 0.015151784 0.016520800 0.017053762 0.019651641 0.021143475 0.021727280 0.022637696 0.026771626 0.029270263 0.035563717 0.039042399 0.039758742 0.043179277 0.044415983 0.046644577 0.048934889 0.049765927 0.049986158 0.051306191 0.052581218 0.054066355 0.054757283 0.055917234 0.059267434 0.059678915 0.061452975 0.064948216 0.067015775 0.069671639 0.070937237 0.073339164 0.076984101 0.078567414 0.079320580 0.082707456 0.083653123 0.086516159 0.092614480 0.097294517 0.101158852 0.106787728 0.110117533 0.112574079 0.113996299 0.116641879 0.117698799 0.119789261 0.130248951 0.133089442 0.135604081 0.138081000 0.139403555 0.147066387 0.151076671 0.154038417 0.165683365 0.169830408 0.173748338 0.175682454 0.182919199 0.191989019 0.197642966 0.206113554 0.215145350 0.219153300 0.226792090 0.241998178 0.256983424 0.263422356 0.280616427 0.317660034 0.325484278 0.330091978 0.363403651 0.422322646 0.439174649 0.468684433 0.516640147 0.574891346 0.594833567 0.604642087 0.642068973 0.694945901 0.729309771 0.746281235 0.751132921 0.757219764 0.768774195 0.773560556 0.789920885 0.791900131 0.804975268 0.811900687 0.812874287 0.816917297 0.842780791 0.853248543 0.859460144 0.867797905 0.879786422 0.900237409 0.904846722 0.907393142 0.912353103 0.916767841 0.925774343 0.945124401 0.975242784 0.990695907 0.999533782 1.049307719 1.407955638 1.507663880</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">154</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.51257193" y3="1.82596859" z3="5.25026506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.67076557" y3="2.6257719" z3="4.50176691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.53275537" y3="1.89296357" z3="5.5995634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.16998906" y3="2.04231852" z3="6.10928031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8070632" y3="0.45314952" z3="4.65061596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63313407" y3="-0.32451158" z3="5.41496283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.0908973" y3="0.25313711" z3="3.82957663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.23086851" y3="0.31058911" z3="4.10094679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33759892" y3="-0.6902636" z3="3.63676872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.36178209" y3="1.04703365" z3="3.28183725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.37421613" y3="0.49047778" z3="5.11333506">
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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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31610745" y3="-1.29711299" z3="9.28393191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33014319" y3="-2.60684232" z3="7.88389739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.20208075" y3="-3.3650045" z3="8.68679213">
                           <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="-1.52763506" y3="-3.32898344" z3="6.549721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.64723662" y3="-2.57816351" z3="5.74647602">
                           <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="-0.40621007" y3="-4.30346065" z3="6.17094915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.71796306" y3="-4.87086853" z3="5.27366364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27702238" y3="-5.05363088" z3="6.97973483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.94034294" y3="-3.63527871" z3="5.88506093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.84510171" y3="-2.86741438" z3="5.1009848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34323337" y3="-3.13286943" z3="6.7809421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.69131528" y3="-4.37058433" z3="5.55343558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25438581" y3="-1.57757123" z3="5.94112849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66632795" y3="-0.49301477" z3="7.31333267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8588433" y3="0.24595187" z3="7.29667766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.86140043" y3="2.21006054" z3="7.62987873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.57566604" y3="2.47581061" z3="6.83095025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.05362478" y3="2.9603836" z3="7.64791351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.40427643" y3="2.26266569" z3="8.59377944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.27187271" y3="0.81886749" z3="7.4045012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08934747" y3="0.07282274" z3="7.36624369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78096655" y3="0.77709418" z3="6.4194233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26496215" y3="0.37834677" z3="8.46705752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10899178" y3="-0.70923898" z3="8.38538005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68480406" y3="0.56817017" z3="9.48050372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90666369" y3="1.08361822" z3="8.40638132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.74356643" y3="2.17511437" z3="7.85031585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24444541" y3="0.79302007" z3="9.26367748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5126,1.826,5.2503;-.6708,2.6258,4.5018;.5328,1.893,5.5996;-1.17,2.0423,6.1093;-.8071,.4531,4.6506;-.6331,-.3245,5.415;-.0909,.2531,3.8296;-2.2309,.3106,4.1009;-2.3376,-.6903,3.6368;-2.3618,1.047,3.2818;-3.3742,.4905,5.1133;-4.3238,.4702,4.5522;-3.305,1.466,5.6274;-3.4601,-.6364,6.1503;-2.4873,-1.6568,8.2469;-3.424,-2.2449,8.2608;-2.3161,-1.2971,9.2839;-1.3301,-2.6068,7.8839;-1.2021,-3.365,8.6868;-.3905,-2.0194,7.858;-1.5276,-3.329,6.5497;-1.6472,-2.5782,5.7465;-2.4926,-3.8668,6.5807;-.4062,-4.3035,6.1709;-.718,-4.8709,5.2737;-.277,-5.0536,6.9797;.9403,-3.6353,5.8851;.8451,-2.8674,5.101;1.3432,-3.1329,6.7809;1.6913,-4.3706,5.5534;-4.2544,-1.5776,5.9411;-2.6663,-.493,7.3133;-1.8588,.246,7.2967;-6.8614,2.2101,7.6299;-7.5757,2.4758,6.831;-6.0536,2.9604,7.6479;-7.4043,2.2627,8.5938;-6.2719,.8189,7.4045;-7.0893,.0728,7.3662;-5.781,.7771,6.4194;-5.265,.3783,8.4671;-5.109,-.7092,8.3854;-5.6848,.5682,9.4805;-3.9067,1.0836,8.4064;-3.7436,2.1751,7.8503;-3.2444,.793,9.2637;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723171743401</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004788995022 0.001132593602 0.034929752144 0.008511906573</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032950257 -0.003439884 0.000399175 0.000829539 0.000944230 0.001473106 0.001706507 0.002780356 0.003392655 0.004193084 0.005207394 0.007094788 0.007364074 0.007926989 0.008159995 0.008795468 0.010571007 0.011212044 0.012699533 0.015231284 0.016606954 0.017051617 0.019866934 0.021147519 0.021787531 0.022667593 0.026766914 0.029396594 0.035768047 0.039192987 0.039793578 0.044117100 0.044482765 0.046682465 0.049067615 0.049806690 0.050065948 0.051322124 0.052583511 0.054071019 0.054836075 0.056075533 0.059353346 0.059677922 0.061446818 0.064962068 0.067015371 0.069666757 0.071218929 0.073333970 0.076993624 0.078728416 0.079335788 0.082744907 0.083660496 0.086508864 0.092623915 0.097306364 0.101225333 0.106880759 0.110123500 0.112577150 0.114009044 0.116633201 0.117700637 0.120108198 0.130311221 0.133089516 0.135691129 0.138288875 0.139402701 0.147069315 0.151080441 0.154059465 0.165680765 0.169880853 0.174617559 0.176610847 0.182947458 0.192012577 0.198021202 0.206344383 0.215451394 0.219160269 0.226774281 0.241979486 0.256989427 0.263467936 0.280880106 0.317762822 0.325648165 0.330516102 0.363388143 0.423253465 0.439854259 0.468978296 0.517379372 0.575048590 0.594838835 0.604781814 0.642239696 0.695173954 0.729305437 0.746367439 0.751373719 0.757226485 0.768966334 0.773626752 0.789943499 0.792276239 0.805116130 0.812188629 0.813588580 0.817740843 0.842831059 0.853639749 0.860169391 0.869306205 0.879829022 0.900287603 0.904856111 0.907390322 0.912465678 0.916765059 0.925790230 0.945119537 0.975253566 0.990700684 1.000304188 1.049472282 1.408841579 1.507807765</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">155</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.50213115" y3="1.81472254" z3="5.25309694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.65213053" y3="2.61705795" z3="4.50487052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.54719439" y3="1.87059777" z3="5.60392671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.15998576" y3="2.03806082" z3="6.11185283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.80694096" y3="0.4414343" z3="4.65164563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63828006" y3="-0.33746675" z3="5.4164746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.08953477" y3="0.23641615" z3="3.83271757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.23052246" y3="0.30537949" z3="4.09942725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33819917" y3="-0.69389167" z3="3.63723932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.3566718" y3="1.04260464" z3="3.2800945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.37306947" y3="0.48977309" z3="5.1120303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.32443125" y3="0.47431629" z3="4.55112153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29872182" y3="1.46561515" z3="5.62695831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46139646" y3="-0.63726373" z3="6.14885706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49441661" y3="-1.66117407" z3="8.24500957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4311008" y3="-2.24889566" z3="8.25308398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32771117" y3="-1.30487824" z3="9.28441944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33638412" y3="-2.61108827" z3="7.88373529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.20996649" y3="-3.37016861" z3="8.68515157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39852397" y3="-2.02349651" z3="7.8623999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.5274167" y3="-3.33257554" z3="6.55019504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.64997451" y3="-2.58297718" z3="5.75101731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.48499805" y3="-3.87836316" z3="6.57775386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.40000546" y3="-4.29676151" z3="6.17381052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.70677244" y3="-4.86987662" z3="5.27936907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2649824" y3="-5.04332882" z3="6.97887791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.93605925" y3="-3.61205531" z3="5.88095857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.81017196" y3="-2.84459235" z3="5.08683499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33842897" y3="-3.10203151" z3="6.77242794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.69913558" y3="-4.33696485" z3="5.53509237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25449754" y3="-1.57938767" z3="5.93588732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66896533" y3="-0.49621768" z3="7.31229907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86327415" y3="0.24514221" z3="7.30019673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.85963531" y3="2.21101701" z3="7.62741005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.57448187" y3="2.47295051" z3="6.82337217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.05267306" y3="2.96021502" z3="7.63588431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.40363516" y3="2.26894299" z3="8.59239398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.27195899" y3="0.81799742" z3="7.40986128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08849518" y3="0.07233153" z3="7.37664227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.78214797" y3="0.77081155" z3="6.42497851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26661344" y3="0.38436376" z3="8.47482587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10952848" y3="-0.70761189" z3="8.4028011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68523542" y3="0.57697846" z3="9.48511641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91025183" y3="1.09069838" z3="8.41123523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.745288" y3="2.17554274" z3="7.85040995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24400883" y3="0.79855406" z3="9.26412361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5021,1.8147,5.2531;-.6521,2.6171,4.5049;.5472,1.8706,5.6039;-1.16,2.0381,6.1119;-.8069,.4414,4.6516;-.6383,-.3375,5.4165;-.0895,.2364,3.8327;-2.2305,.3054,4.0994;-2.3382,-.6939,3.6372;-2.3567,1.0426,3.2801;-3.3731,.4898,5.112;-4.3244,.4743,4.5511;-3.2987,1.4656,5.627;-3.4614,-.6373,6.1489;-2.4944,-1.6612,8.245;-3.4311,-2.2489,8.2531;-2.3277,-1.3049,9.2844;-1.3364,-2.6111,7.8837;-1.21,-3.3702,8.6852;-.3985,-2.0235,7.8624;-1.5274,-3.3326,6.5502;-1.65,-2.583,5.751;-2.485,-3.8784,6.5778;-.4,-4.2968,6.1738;-.7068,-4.8699,5.2794;-.265,-5.0433,6.9789;.9361,-3.6121,5.881;.8102,-2.8446,5.0868;1.3384,-3.102,6.7724;1.6991,-4.337,5.5351;-4.2545,-1.5794,5.9359;-2.669,-.4962,7.3123;-1.8633,.2451,7.3002;-6.8596,2.211,7.6274;-7.5745,2.473,6.8234;-6.0527,2.9602,7.6359;-7.4036,2.2689,8.5924;-6.272,.818,7.4099;-7.0885,.0723,7.3766;-5.7821,.7708,6.425;-5.2666,.3844,8.4748;-5.1095,-.7076,8.4028;-5.6852,.577,9.4851;-3.9103,1.0907,8.4112;-3.7453,2.1755,7.8504;-3.244,.7986,9.2641;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723155672218</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005430323023 0.001407012464 0.031355618788 0.008512949635</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.032914717 -0.003992226 0.000446853 0.000820616 0.000930259 0.001387498 0.001631063 0.002775681 0.003395550 0.004197345 0.005202886 0.007166727 0.007643587 0.008069407 0.008156022 0.009018206 0.010765705 0.011213458 0.012773461 0.015363082 0.016774913 0.017049242 0.019960773 0.021158969 0.022087398 0.022665312 0.026766504 0.029419942 0.035863234 0.039229346 0.039827386 0.044411197 0.045154776 0.047066911 0.049098239 0.049806849 0.050203111 0.051342849 0.052605557 0.054074067 0.054869284 0.056201812 0.059389633 0.059768387 0.061448603 0.065023394 0.067063086 0.069718481 0.071230909 0.073333287 0.077006495 0.078830092 0.079374766 0.082777814 0.083664186 0.086525888 0.092634997 0.097306252 0.101220422 0.106878186 0.110134349 0.112648242 0.114009431 0.116803443 0.117704373 0.120151906 0.130528402 0.133151307 0.135765047 0.138379789 0.139679116 0.147068869 0.151072222 0.154108476 0.165675226 0.169941875 0.174799570 0.177783405 0.182943607 0.192022438 0.198767402 0.207436404 0.215865405 0.219164073 0.226781059 0.242059117 0.257049134 0.263464520 0.281666693 0.317799499 0.325808434 0.330730551 0.363406028 0.424613692 0.439888662 0.469168115 0.518071850 0.575144851 0.594839578 0.604955701 0.642248258 0.695263343 0.729390769 0.746399025 0.751824211 0.757225585 0.768976191 0.773647876 0.789969214 0.792270457 0.805317283 0.812255762 0.814675526 0.818922125 0.842931331 0.854845099 0.860224406 0.870299547 0.879839455 0.900308492 0.904986964 0.907393898 0.913882850 0.917009169 0.925978398 0.945423779 0.975270597 0.990799757 1.000679542 1.049478324 1.410418093 1.507826394</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">156</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.49735474" y3="1.80243067" z3="5.25079536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.64578482" y3="2.60265277" z3="4.50108897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.54601419" y3="1.86180594" z3="5.60393748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.1548763" y3="2.02643567" z3="6.10879655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.80425586" y3="0.431365" z3="4.65170309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64128467" y3="-0.347607" z3="5.4172403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.08711731" y3="0.22253765" z3="3.83321739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.22829117" y3="0.30067536" z3="4.09797282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33945033" y3="-0.69838336" z3="3.63463087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.35314823" y3="1.03863889" z3="3.27858307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.37024379" y3="0.48733792" z3="5.11025056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.32194473" y3="0.47641787" z3="4.54944774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29347046" y3="1.46228536" z3="5.62448999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46264171" y3="-0.64153291" z3="6.14557851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50386245" y3="-1.66979803" z3="8.24169645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44223898" y3="-2.25645952" z3="8.24238351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34485654" y3="-1.31294668" z3="9.28185049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34418076" y3="-2.61894364" z3="7.89006435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22142617" y3="-3.37882637" z3="8.69103847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40596945" y3="-2.02967173" z3="7.87156509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.53160961" y3="-3.33844964" z3="6.55398017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.66931098" y3="-2.58615751" z3="5.75418963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.48659529" y3="-3.8955212" z3="6.5867343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.39210136" y3="-4.28765448" z3="6.16763017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.69806808" y3="-4.86277276" z3="5.27262544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.23483888" y3="-5.03535403" z3="6.97661188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.93482919" y3="-3.58788725" z3="5.87018243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.81156965" y3="-2.82373764" z3="5.08690338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33572494" y3="-3.07489441" z3="6.76260446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.70167593" y3="-4.30560923" z3="5.52658941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.25907915" y3="-1.58053786" z3="5.92894414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66871307" y3="-0.5069681" z3="7.30650067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86601107" y3="0.23736603" z3="7.30188176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.8607934" y3="2.21447907" z3="7.62385409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.57493577" y3="2.47184269" z3="6.82054418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.05306375" y3="2.96270713" z3="7.6340726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.40244118" y3="2.27443849" z3="8.58637726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26833171" y3="0.8208839" z3="7.41165325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08640764" y3="0.07966931" z3="7.37452418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77050592" y3="0.76956021" z3="6.43011569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2660515" y3="0.3906688" z3="8.48446351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1050878" y3="-0.69559909" z3="8.41668513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69068485" y3="0.58940739" z3="9.49535099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91250344" y3="1.09947595" z3="8.42486213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.74477492" y3="2.18540237" z3="7.86565361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23947485" y3="0.79728423" z3="9.26802273">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.4974,1.8024,5.2508;-.6458,2.6027,4.5011;.546,1.8618,5.6039;-1.1549,2.0264,6.1088;-.8043,.4314,4.6517;-.6413,-.3476,5.4172;-.0871,.2225,3.8332;-2.2283,.3007,4.098;-2.3395,-.6984,3.6346;-2.3531,1.0386,3.2786;-3.3702,.4873,5.1103;-4.3219,.4764,4.5494;-3.2935,1.4623,5.6245;-3.4626,-.6415,6.1456;-2.5039,-1.6698,8.2417;-3.4422,-2.2565,8.2424;-2.3449,-1.3129,9.2819;-1.3442,-2.6189,7.8901;-1.2214,-3.3788,8.691;-.406,-2.0297,7.8716;-1.5316,-3.3384,6.554;-1.6693,-2.5862,5.7542;-2.4866,-3.8955,6.5867;-.3921,-4.2877,6.1676;-.6981,-4.8628,5.2726;-.2348,-5.0354,6.9766;.9348,-3.5879,5.8702;.8116,-2.8237,5.0869;1.3357,-3.0749,6.7626;1.7017,-4.3056,5.5266;-4.2591,-1.5805,5.9289;-2.6687,-.507,7.3065;-1.866,.2374,7.3019;-6.8608,2.2145,7.6239;-7.5749,2.4718,6.8205;-6.0531,2.9627,7.6341;-7.4024,2.2744,8.5864;-6.2683,.8209,7.4117;-7.0864,.0797,7.3745;-5.7705,.7696,6.4301;-5.2661,.3907,8.4845;-5.1051,-.6956,8.4167;-5.6907,.5894,9.4954;-3.9125,1.0995,8.4249;-3.7448,2.1854,7.8657;-3.2395,.7973,9.268;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723168692002</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005050263953 0.001247803477 0.037358194216 0.008512879804</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033733972 -0.003227710 0.000424938 0.000764663 0.000900496 0.001358745 0.001636216 0.002779758 0.003392815 0.004197744 0.005204664 0.007196199 0.007701415 0.008121628 0.008155178 0.009125922 0.010967430 0.011237972 0.012885631 0.015377728 0.016855401 0.017132656 0.019964088 0.021159267 0.022423638 0.022702204 0.026770802 0.029437446 0.035900167 0.039226736 0.039845033 0.044441522 0.045510277 0.047961847 0.049160947 0.049809258 0.050309798 0.051356127 0.052634535 0.054136687 0.054872485 0.056237407 0.059391052 0.060117070 0.061562401 0.065005686 0.067240632 0.069830107 0.071357563 0.073368019 0.077025678 0.078919477 0.079393153 0.082778123 0.083697675 0.086547040 0.092634714 0.097309039 0.101285565 0.106896023 0.110189781 0.112803062 0.114017792 0.116937196 0.117703187 0.120180913 0.130779391 0.133266048 0.135901654 0.138385467 0.140284671 0.147062844 0.151192120 0.154142259 0.165739957 0.170100623 0.174850973 0.179200300 0.182953189 0.192289618 0.199489768 0.208849390 0.216054209 0.219238208 0.226821193 0.242107817 0.257077058 0.263504505 0.282387590 0.317828816 0.325795447 0.330834172 0.363513110 0.425416014 0.439885381 0.469336768 0.518506952 0.575234871 0.594865032 0.605036974 0.642261888 0.695419586 0.729409333 0.746448986 0.752557802 0.757226534 0.768978982 0.773834754 0.790184180 0.792570882 0.805619153 0.812363740 0.815792257 0.820684361 0.843107423 0.856126253 0.860724066 0.871368940 0.879882732 0.900322048 0.905417468 0.907394233 0.913874894 0.917487586 0.926370910 0.945462918 0.975377033 0.990825488 1.001271824 1.049508149 1.411064750 1.507934302</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">157</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.50155439" y3="1.79334417" z3="5.25134016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.64715934" y3="2.59468739" z3="4.50212395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.54644595" y3="1.84627087" z3="5.60433206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.15933676" y3="2.01736071" z3="6.10791599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.80779111" y3="0.4227589" z3="4.65124211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.6459604" y3="-0.35470634" z3="5.41815196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.08915785" y3="0.21494227" z3="3.83513382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2294976" y3="0.29273588" z3="4.09638007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34335472" y3="-0.7067425" z3="3.63385988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.35123072" y3="1.03019663" z3="3.27672192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.37136388" y3="0.48294469" z3="5.10847389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.32163549" y3="0.47351667" z3="4.54771985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.28966064" y3="1.45862475" z3="5.6219801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46700228" y3="-0.64602389" z3="6.14328757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51530369" y3="-1.6783453" z3="8.24084567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.452731" y3="-2.26541283" z3="8.23187652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3646642" y3="-1.32401934" z3="9.28356924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35136132" y3="-2.62557671" z3="7.89337292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22961044" y3="-3.38542212" z3="8.69579521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4145439" y3="-2.03389079" z3="7.88033682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.53065338" y3="-3.3428693" z3="6.55522552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67106392" y3="-2.590177" z3="5.76080657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.47810073" y3="-3.90816463" z3="6.58172523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.38234181" y3="-4.28056454" z3="6.16822594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.68168163" y3="-4.85658083" z3="5.27251022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.22609789" y3="-5.02490307" z3="6.97043995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.93731713" y3="-3.56353216" z3="5.86833954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.78992059" y3="-2.79564933" z3="5.08053426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33142906" y3="-3.04828002" z3="6.75989755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.71423329" y3="-4.26825104" z3="5.51912324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26295107" y3="-1.58501096" z3="5.92237531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67410107" y3="-0.51451896" z3="7.30497782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87096829" y3="0.22892035" z3="7.3041569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.8454463" y3="2.22173525" z3="7.62047881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.55952292" y3="2.47791724" z3="6.81478946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.03749307" y3="2.97086312" z3="7.62706338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.38935948" y3="2.28795555" z3="8.58455239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26283568" y3="0.82622981" z3="7.41387678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08091444" y3="0.07932895" z3="7.38084002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76701433" y3="0.77042152" z3="6.43246088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26776462" y3="0.39667968" z3="8.48786602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10659065" y3="-0.69267427" z3="8.42747383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69562333" y3="0.59650478" z3="9.49587921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91265681" y3="1.10133182" z3="8.43306306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.73964404" y3="2.18470568" z3="7.87473348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23756962" y3="0.79179547" z3="9.27201316">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5016,1.7933,5.2513;-.6472,2.5947,4.5021;.5464,1.8463,5.6043;-1.1593,2.0174,6.1079;-.8078,.4228,4.6512;-.646,-.3547,5.4182;-.0892,.2149,3.8351;-2.2295,.2927,4.0964;-2.3434,-.7067,3.6339;-2.3512,1.0302,3.2767;-3.3714,.4829,5.1085;-4.3216,.4735,4.5477;-3.2897,1.4586,5.622;-3.467,-.646,6.1433;-2.5153,-1.6783,8.2408;-3.4527,-2.2654,8.2319;-2.3647,-1.324,9.2836;-1.3514,-2.6256,7.8934;-1.2296,-3.3854,8.6958;-.4145,-2.0339,7.8803;-1.5307,-3.3429,6.5552;-1.6711,-2.5902,5.7608;-2.4781,-3.9082,6.5817;-.3823,-4.2806,6.1682;-.6817,-4.8566,5.2725;-.2261,-5.0249,6.9704;.9373,-3.5635,5.8683;.7899,-2.7956,5.0805;1.3314,-3.0483,6.7599;1.7142,-4.2683,5.5191;-4.263,-1.585,5.9224;-2.6741,-.5145,7.305;-1.871,.2289,7.3042;-6.8454,2.2217,7.6205;-7.5595,2.4779,6.8148;-6.0375,2.9709,7.6271;-7.3894,2.288,8.5846;-6.2628,.8262,7.4139;-7.0809,.0793,7.3808;-5.767,.7704,6.4325;-5.2678,.3967,8.4879;-5.1066,-.6927,8.4275;-5.6956,.5965,9.4959;-3.9127,1.1013,8.4331;-3.7396,2.1847,7.8747;-3.2376,.7918,9.272;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723198986378</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004191091296 0.001136619412 0.028652739876 0.008511517104</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033923122 -0.002784269 0.000374647 0.000727800 0.000899403 0.001392599 0.001716670 0.002775064 0.003435108 0.004195558 0.005211451 0.007300198 0.007772047 0.008125321 0.008189723 0.009115293 0.011013808 0.011363818 0.013008636 0.015384003 0.016847958 0.017142864 0.020011500 0.021171266 0.022508593 0.022811236 0.026770607 0.029433350 0.035902990 0.039244159 0.039876802 0.044443038 0.045588546 0.048841310 0.049163397 0.049859032 0.050459130 0.051354010 0.052654558 0.054207565 0.054874876 0.056247479 0.059425170 0.060072902 0.061949325 0.065083456 0.067301867 0.069893333 0.071669335 0.073412112 0.077063911 0.078965544 0.079396540 0.082780993 0.083796606 0.086568300 0.092635037 0.097319544 0.101469796 0.106941089 0.110251470 0.112959671 0.114049388 0.116970271 0.117702765 0.120177448 0.130867819 0.133362750 0.136016252 0.138446191 0.140944308 0.147126058 0.151460408 0.154213807 0.165813306 0.170230762 0.174875207 0.179991608 0.182959441 0.192449416 0.199943636 0.209397762 0.216532552 0.219224398 0.226814128 0.242447758 0.257120486 0.263502486 0.282564710 0.317826390 0.325804971 0.330910162 0.363510119 0.425543412 0.439978951 0.469353159 0.518643688 0.575238428 0.594912064 0.605149566 0.642283055 0.695456745 0.729430892 0.746483798 0.753083511 0.757228178 0.768993867 0.774476272 0.790336809 0.793282796 0.805892649 0.812369175 0.816258089 0.822159880 0.843152953 0.857143660 0.861757606 0.871766407 0.879966685 0.900337266 0.905726042 0.907625636 0.913893047 0.917855743 0.927201807 0.945961571 0.975885300 0.990908781 1.001598860 1.049534387 1.411237151 1.507931352</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">158</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.49719475" y3="1.78286482" z3="5.24888951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.64400682" y3="2.58667951" z3="4.50160744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.54866944" y3="1.8356032" z3="5.60127616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.1531972" y3="2.00961966" z3="6.10837118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.81161544" y3="0.41168492" z3="4.64719248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65214027" y3="-0.36792369" z3="5.41313977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.09457769" y3="0.19879012" z3="3.82828026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.23722259" y3="0.28685297" z3="4.0934792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35317634" y3="-0.71255863" z3="3.63240101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.35792178" y3="1.02410595" z3="3.27332339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.37616356" y3="0.48031287" z3="5.10805621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.3296974" y3="0.47517357" z3="4.54948809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29085574" y3="1.45544038" z3="5.6211608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47241559" y3="-0.64978545" z3="6.14209269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5248387" y3="-1.68701165" z3="8.23748108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46246022" y3="-2.27407575" z3="8.2195871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38202268" y3="-1.33620303" z3="9.28327838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35819433" y3="-2.63309489" z3="7.89527961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24286088" y3="-3.39633133" z3="8.69398139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42281932" y3="-2.04126338" z3="7.8928569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.5282983" y3="-3.34521228" z3="6.55330186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67465301" y3="-2.58967193" z3="5.76148566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.47104606" y3="-3.91987912" z3="6.57635809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37256434" y3="-4.26920812" z3="6.16354292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.66501166" y3="-4.84670233" z3="5.26644543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.20087705" y3="-5.01731273" z3="6.96727596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.93762617" y3="-3.53998093" z3="5.8698193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.79563125" y3="-2.77622644" z3="5.08851261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32893938" y3="-3.02102894" z3="6.76329082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.71883372" y3="-4.2395983" z3="5.52003748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26879831" y3="-1.58825844" z3="5.91890255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6785775" y3="-0.52182764" z3="7.3025252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87673121" y3="0.22361133" z3="7.3052332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.8398782" y3="2.2278178" z3="7.61778893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54610272" y3="2.4893048" z3="6.80904963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.02506074" y3="2.96741831" z3="7.62615186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.38616531" y3="2.29716417" z3="8.5783772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25747886" y3="0.82882635" z3="7.41510534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.07977938" y3="0.09527571" z3="7.37245838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74949844" y3="0.77110302" z3="6.43908629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26831935" y3="0.40072818" z3="8.49734836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10777156" y3="-0.68838905" z3="8.44279702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.699397" y3="0.60381853" z3="9.50214577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91345264" y3="1.10476835" z3="8.44466065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.73486841" y3="2.18660841" z3="7.88713771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23595739" y3="0.78842734" z3="9.27782738">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.4972,1.7829,5.2489;-.644,2.5867,4.5016;.5487,1.8356,5.6013;-1.1532,2.0096,6.1084;-.8116,.4117,4.6472;-.6521,-.3679,5.4131;-.0946,.1988,3.8283;-2.2372,.2869,4.0935;-2.3532,-.7126,3.6324;-2.3579,1.0241,3.2733;-3.3762,.4803,5.1081;-4.3297,.4752,4.5495;-3.2909,1.4554,5.6212;-3.4724,-.6498,6.1421;-2.5248,-1.687,8.2375;-3.4625,-2.2741,8.2196;-2.382,-1.3362,9.2833;-1.3582,-2.6331,7.8953;-1.2429,-3.3963,8.694;-.4228,-2.0413,7.8929;-1.5283,-3.3452,6.5533;-1.6747,-2.5897,5.7615;-2.471,-3.9199,6.5764;-.3726,-4.2692,6.1635;-.665,-4.8467,5.2664;-.2009,-5.0173,6.9673;.9376,-3.54,5.8698;.7956,-2.7762,5.0885;1.3289,-3.021,6.7633;1.7188,-4.2396,5.52;-4.2688,-1.5883,5.9189;-2.6786,-.5218,7.3025;-1.8767,.2236,7.3052;-6.8399,2.2278,7.6178;-7.5461,2.4893,6.809;-6.0251,2.9674,7.6262;-7.3862,2.2972,8.5784;-6.2575,.8288,7.4151;-7.0798,.0953,7.3725;-5.7495,.7711,6.4391;-5.2683,.4007,8.4973;-5.1078,-.6884,8.4428;-5.6994,.6038,9.5021;-3.9135,1.1048,8.4447;-3.7349,2.1866,7.8871;-3.236,.7884,9.2778;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723212242987</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003986770919 0.001040357299 0.031750407957 0.008511182093</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033976939 -0.002869904 0.000370578 0.000709704 0.000894461 0.001441248 0.001820105 0.002772580 0.003539932 0.004212134 0.005230457 0.007480284 0.007831162 0.008125345 0.008329324 0.009154110 0.011015455 0.011443315 0.013056774 0.015413465 0.016904266 0.017144881 0.020101827 0.021199464 0.022507298 0.023128349 0.026774084 0.029440075 0.035903781 0.039259536 0.039947741 0.044458907 0.045584694 0.049031331 0.049374965 0.050006608 0.050552149 0.051438618 0.052656865 0.054254397 0.054877355 0.056357465 0.059490314 0.060065918 0.062389023 0.065345548 0.067311127 0.070186145 0.072063215 0.073522150 0.077058576 0.078997477 0.079574911 0.082781612 0.083785361 0.086659256 0.092635282 0.097330990 0.101837052 0.106962768 0.110250022 0.112995313 0.114106269 0.116964001 0.117717224 0.120181096 0.130922229 0.133373728 0.136191878 0.138562857 0.141460191 0.147191168 0.151835959 0.154205037 0.166274813 0.170448420 0.174938411 0.180718782 0.183004443 0.192709330 0.200375470 0.209490186 0.216768333 0.219443834 0.226927939 0.242577677 0.257413580 0.263503425 0.282713664 0.317871223 0.325831564 0.331036087 0.363625018 0.425585736 0.440127890 0.469382787 0.518670651 0.575250590 0.594950172 0.605344976 0.642321176 0.695475634 0.729537669 0.746524069 0.753497398 0.757228074 0.769009185 0.775200920 0.790457696 0.793509161 0.806070626 0.812381109 0.816468058 0.823285139 0.843152442 0.857675794 0.863106728 0.872214054 0.880003365 0.900348641 0.905836416 0.907848402 0.913915716 0.918098112 0.927449379 0.947044810 0.976090044 0.990908290 1.001621583 1.050026102 1.411321075 1.507938084</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">159</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.50591068" y3="1.77550084" z3="5.24603464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.65249879" y3="2.57671513" z3="4.49787426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.54066463" y3="1.83026272" z3="5.59655621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.16084851" y3="1.99888853" z3="6.10519643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.81577317" y3="0.40638464" z3="4.64562045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65758793" y3="-0.373002" z3="5.41151003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.09757414" y3="0.19701746" z3="3.8302284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.23866447" y3="0.28167635" z3="4.09115151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35641959" y3="-0.71728666" z3="3.62910244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.36045114" y3="1.01997915" z3="3.27159455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.37734592" y3="0.47518367" z3="5.105737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.32889551" y3="0.47106349" z3="4.54696277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29144171" y3="1.44954871" z3="5.61913688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47575755" y3="-0.6564148" z3="6.13847052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53576822" y3="-1.69732259" z3="8.23401432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47308777" y3="-2.28518713" z3="8.20750813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40307791" y3="-1.34656687" z3="9.28019429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36539048" y3="-2.64012348" z3="7.90120021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25351438" y3="-3.40461861" z3="8.69986825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42947597" y3="-2.04575901" z3="7.9033935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.52652519" y3="-3.34976876" z3="6.55666306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.68245267" y3="-2.5918797" z3="5.76629531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.46535078" y3="-3.93345397" z3="6.5780881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36016386" y3="-4.26304467" z3="6.16377516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.64921599" y3="-4.83833523" z3="5.26293258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.18782167" y3="-5.01036937" z3="6.9621613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.94564049" y3="-3.51986736" z3="5.87104263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.78383539" y3="-2.74825424" z3="5.0910456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32905338" y3="-3.00570085" z3="6.76789086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.73552784" y3="-4.20784789" z3="5.51540488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27426322" y3="-1.59259069" z3="5.91290119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68254428" y3="-0.53227809" z3="7.29916538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88041952" y3="0.21262197" z3="7.30542723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.82344874" y3="2.23949075" z3="7.61428879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53008497" y3="2.50077668" z3="6.80429267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.00666175" y3="2.97869979" z3="7.62747327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37082982" y3="2.31260232" z3="8.57396102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25114487" y3="0.83704457" z3="7.41425539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.07415185" y3="0.09490408" z3="7.37550226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74764852" y3="0.77537838" z3="6.43816871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26870546" y3="0.4045627" z3="8.50124797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11085764" y3="-0.68340758" z3="8.44995384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70612323" y3="0.61237607" z3="9.50627978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91092901" y3="1.10202379" z3="8.45333842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.72665368" y3="2.18727566" z3="7.90191623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23320996" y3="0.77355832" z3="9.28306186">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5059,1.7755,5.246;-.6525,2.5767,4.4979;.5407,1.8303,5.5966;-1.1608,1.9989,6.1052;-.8158,.4064,4.6456;-.6576,-.373,5.4115;-.0976,.197,3.8302;-2.2387,.2817,4.0912;-2.3564,-.7173,3.6291;-2.3605,1.02,3.2716;-3.3773,.4752,5.1057;-4.3289,.4711,4.547;-3.2914,1.4495,5.6191;-3.4758,-.6564,6.1385;-2.5358,-1.6973,8.234;-3.4731,-2.2852,8.2075;-2.4031,-1.3466,9.2802;-1.3654,-2.6401,7.9012;-1.2535,-3.4046,8.6999;-.4295,-2.0458,7.9034;-1.5265,-3.3498,6.5567;-1.6825,-2.5919,5.7663;-2.4654,-3.9335,6.5781;-.3602,-4.263,6.1638;-.6492,-4.8383,5.2629;-.1878,-5.0104,6.9622;.9456,-3.5199,5.871;.7838,-2.7483,5.091;1.3291,-3.0057,6.7679;1.7355,-4.2078,5.5154;-4.2743,-1.5926,5.9129;-2.6825,-.5323,7.2992;-1.8804,.2126,7.3054;-6.8234,2.2395,7.6143;-7.5301,2.5008,6.8043;-6.0067,2.9787,7.6275;-7.3708,2.3126,8.574;-6.2511,.837,7.4143;-7.0742,.0949,7.3755;-5.7476,.7754,6.4382;-5.2687,.4046,8.5012;-5.1109,-.6834,8.45;-5.7061,.6124,9.5063;-3.9109,1.102,8.4533;-3.7267,2.1873,7.9019;-3.2332,.7736,9.2831;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723221302018</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004310584094 0.001116293463 0.029891216436 0.008513618117</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034007734 -0.002869020 0.000338104 0.000707202 0.000964356 0.001477202 0.001817944 0.002772974 0.003622962 0.004224999 0.005232144 0.007515510 0.007896073 0.008125087 0.008541661 0.009458824 0.011038822 0.011472159 0.013056569 0.015419684 0.016960007 0.017182721 0.020107452 0.021222893 0.022559222 0.023214346 0.026783016 0.029458795 0.035903477 0.039257954 0.040106141 0.044556524 0.045591797 0.049092470 0.049444726 0.050198384 0.050653743 0.051580088 0.052661633 0.054268461 0.054882948 0.056462239 0.059677698 0.060063128 0.062489203 0.065680139 0.067328847 0.070666252 0.072474597 0.073670501 0.077063514 0.079012423 0.079938950 0.082783161 0.083782368 0.087059461 0.092696830 0.097331599 0.102034762 0.106971707 0.110264174 0.112993261 0.114140349 0.116994568 0.117755154 0.120190505 0.130950071 0.133375839 0.136273836 0.138572348 0.141742835 0.147286071 0.151906919 0.154213847 0.166831017 0.170518427 0.175009957 0.181115679 0.183158742 0.192682515 0.200541561 0.209523757 0.217015049 0.220098955 0.227283348 0.242952941 0.257936105 0.263507098 0.283611518 0.318031125 0.325829308 0.331053462 0.363746677 0.425808417 0.440138372 0.469474351 0.518708708 0.575252132 0.595018050 0.605766561 0.642322873 0.695502855 0.730414004 0.746529114 0.753585187 0.757243360 0.769031878 0.776242402 0.790500219 0.793529742 0.806082422 0.812509838 0.816510236 0.823811959 0.843153553 0.858272213 0.863592726 0.872308452 0.880063263 0.900348540 0.905837568 0.908114888 0.914154621 0.918147300 0.927563413 0.948475217 0.976876228 0.990922104 1.001780471 1.050099877 1.411954333 1.508073969</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">160</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.50997626" y3="1.76915875" z3="5.24448901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.6607755" y3="2.57240447" z3="4.49806612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.53892379" y3="1.82209159" z3="5.59182651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.1628981" y3="1.99235561" z3="6.10616428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.82176232" y3="0.39896285" z3="4.64380405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66157047" y3="-0.37883933" z3="5.41045396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.10501405" y3="0.18775149" z3="3.82451469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.24547163" y3="0.27257765" z3="4.0917393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3635633" y3="-0.72721556" z3="3.63289078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.36534502" y3="1.00819836" z3="3.27061657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.3827838" y3="0.46945063" z3="5.10703788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.33654362" y3="0.46898535" z3="4.54955225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.2907243" y3="1.44459729" z3="5.62146793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48396606" y3="-0.66168711" z3="6.13932631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54713464" y3="-1.70729956" z3="8.23419167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48259178" y3="-2.29640463" z3="8.19906004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4197399" y3="-1.36128403" z3="9.28407672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37188212" y3="-2.64716826" z3="7.90232347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26129515" y3="-3.41300565" z3="8.70066249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43831981" y3="-2.05087146" z3="7.91270648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.52452128" y3="-3.3531217" z3="6.55432293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.67568239" y3="-2.5952788" z3="5.76990794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.45699136" y3="-3.94208522" z3="6.56654699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35100018" y3="-4.25449498" z3="6.16134144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.63095204" y3="-4.83019573" z3="5.25975262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.16773404" y3="-5.00379873" z3="6.95992511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.94720051" y3="-3.4972291" z3="5.87100776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.78999642" y3="-2.73035399" z3="5.09443763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32902992" y3="-2.97741274" z3="6.76866379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74245738" y3="-4.17795668" z3="5.51901634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28169525" y3="-1.59736301" z3="5.91142381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69198907" y3="-0.53898928" z3="7.3018169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88530255" y3="0.20038129" z3="7.30702774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.8111772" y3="2.24804933" z3="7.61520793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50912917" y3="2.52118252" z3="6.80228799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9867311" y3="2.97827074" z3="7.62800566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36275763" y3="2.32454618" z3="8.57379059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2482504" y3="0.84323593" z3="7.41502692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.07670695" y3="0.11649032" z3="7.36640993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73449802" y3="0.78187179" z3="6.44147821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27105446" y3="0.40824411" z3="8.50167247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11780513" y3="-0.68272685" z3="8.45277629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70527729" y3="0.61639186" z3="9.50289556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90894963" y3="1.09930232" z3="8.45701935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.71766884" y3="2.18027175" z3="7.90460913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23434502" y3="0.77046644" z3="9.28654671">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.51,1.7692,5.2445;-.6608,2.5724,4.4981;.5389,1.8221,5.5918;-1.1629,1.9924,6.1062;-.8218,.399,4.6438;-.6616,-.3788,5.4105;-.105,.1878,3.8245;-2.2455,.2726,4.0917;-2.3636,-.7272,3.6329;-2.3653,1.0082,3.2706;-3.3828,.4695,5.107;-4.3365,.469,4.5496;-3.2907,1.4446,5.6215;-3.484,-.6617,6.1393;-2.5471,-1.7073,8.2342;-3.4826,-2.2964,8.1991;-2.4197,-1.3613,9.2841;-1.3719,-2.6472,7.9023;-1.2613,-3.413,8.7007;-.4383,-2.0509,7.9127;-1.5245,-3.3531,6.5543;-1.6757,-2.5953,5.7699;-2.457,-3.9421,6.5665;-.351,-4.2545,6.1613;-.631,-4.8302,5.2598;-.1677,-5.0038,6.9599;.9472,-3.4972,5.871;.79,-2.7304,5.0944;1.329,-2.9774,6.7687;1.7425,-4.178,5.519;-4.2817,-1.5974,5.9114;-2.692,-.539,7.3018;-1.8853,.2004,7.307;-6.8112,2.248,7.6152;-7.5091,2.5212,6.8023;-5.9867,2.9783,7.628;-7.3628,2.3245,8.5738;-6.2483,.8432,7.415;-7.0767,.1165,7.3664;-5.7345,.7819,6.4415;-5.2711,.4082,8.5017;-5.1178,-.6827,8.4528;-5.7053,.6164,9.5029;-3.9089,1.0993,8.457;-3.7177,2.1803,7.9046;-3.2343,.7705,9.2865;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723228976418</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004030513183 0.001218443642 0.024979786626 0.008513734874</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034248007 -0.003335651 0.000333778 0.000712307 0.000981540 0.001476361 0.001859715 0.002769151 0.003665241 0.004257036 0.005233517 0.007514609 0.007889974 0.008125440 0.008547157 0.009460990 0.011048956 0.011490661 0.013163570 0.015426552 0.016960698 0.017236214 0.020116801 0.021230332 0.022671377 0.023540807 0.026827300 0.029494697 0.035908671 0.039257650 0.040304216 0.044661949 0.045654410 0.049099736 0.049501037 0.050447661 0.050788838 0.051861276 0.052660751 0.054282097 0.054882996 0.056472805 0.059697548 0.060190543 0.062483785 0.065702801 0.067343260 0.071218174 0.072692152 0.073939220 0.077109918 0.079026434 0.080116095 0.082787654 0.083855178 0.087386230 0.092841218 0.097333090 0.102101688 0.106971191 0.110416787 0.113123008 0.114152639 0.117015310 0.117778066 0.120293203 0.130962781 0.133460239 0.136482128 0.138584104 0.141790986 0.147326561 0.151902143 0.154299823 0.167444754 0.170564364 0.175174860 0.181342604 0.183477343 0.192687057 0.200791634 0.209626863 0.217038501 0.220548961 0.228024728 0.242958291 0.257938654 0.263503847 0.285426296 0.318091164 0.325828546 0.331070675 0.363749819 0.426241424 0.440142119 0.469766922 0.518855312 0.575252373 0.595076132 0.606691006 0.642341502 0.695665545 0.731416202 0.746554033 0.753665083 0.757284256 0.769030113 0.777103676 0.790507505 0.794274006 0.806082599 0.812837197 0.816511610 0.824259643 0.843191645 0.858429791 0.863910467 0.872458138 0.880071768 0.900390284 0.905868284 0.908138096 0.914848001 0.918211605 0.927570122 0.948927683 0.976969970 0.991019547 1.002658299 1.050934455 1.412470850 1.508266503</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">161</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.51063383" y3="1.76091822" z3="5.24087035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.66431195" y3="2.56488713" z3="4.49546462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.53726283" y3="1.81660082" z3="5.58575098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.16121684" y3="1.98409602" z3="6.10457404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.82536678" y3="0.39009414" z3="4.6402225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66507721" y3="-0.38934171" z3="5.40609141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.10976485" y3="0.17820158" z3="3.8219535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.25211526" y3="0.26691792" z3="4.09021974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37449835" y3="-0.7340262" z3="3.6311189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.37417995" y3="1.00283617" z3="3.2687652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.3875155" y3="0.4655018" z3="5.10765157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.34086205" y3="0.46629371" z3="4.55090225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29669449" y3="1.43835764" z3="5.6217954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48983037" y3="-0.66779321" z3="6.13811761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55503314" y3="-1.71852622" z3="8.23041881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48999251" y3="-2.30930581" z3="8.1891405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43524013" y3="-1.37552546" z3="9.28159285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37569143" y3="-2.65418581" z3="7.90336802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26995497" y3="-3.4235778" z3="8.69762081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44437158" y3="-2.05567696" z3="7.92290238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.51647" y3="-3.35520663" z3="6.55228038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.68632093" y3="-2.59245645" z3="5.76515507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.44536025" y3="-3.95798706" z3="6.56713176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33373348" y3="-4.24466801" z3="6.15952126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.60842977" y3="-4.82162777" z3="5.25538834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.15498026" y3="-4.99282984" z3="6.95306405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.95793672" y3="-3.4790562" z3="5.87992517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.7882692" y3="-2.70779039" z3="5.10301623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.32768204" y3="-2.96103102" z3="6.77964413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.75946399" y3="-4.15297689" z3="5.52249834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29001752" y3="-1.60158341" z3="5.9093119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69796823" y3="-0.54783234" z3="7.30056473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88986287" y3="0.19134305" z3="7.30590912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80262499" y3="2.26389189" z3="7.61411064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49874183" y3="2.53941642" z3="6.80051295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.97395718" y3="2.98827092" z3="7.63977215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35646401" y3="2.34049291" z3="8.56903445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24292704" y3="0.85498195" z3="7.4125736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.07493901" y3="0.12587979" z3="7.36402075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73165058" y3="0.79250973" z3="6.44172704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27195061" y3="0.41131429" z3="8.50589927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.12704036" y3="-0.67957953" z3="8.45864928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.71193071" y3="0.62621539" z3="9.50795734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90564627" y3="1.09207366" z3="8.45970991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70812797" y3="2.17747982" z3="7.91223671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23308855" y3="0.75446599" z3="9.28973224">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5106,1.7609,5.2409;-.6643,2.5649,4.4955;.5373,1.8166,5.5858;-1.1612,1.9841,6.1046;-.8254,.3901,4.6402;-.6651,-.3893,5.4061;-.1098,.1782,3.822;-2.2521,.2669,4.0902;-2.3745,-.734,3.6311;-2.3742,1.0028,3.2688;-3.3875,.4655,5.1077;-4.3409,.4663,4.5509;-3.2967,1.4384,5.6218;-3.4898,-.6678,6.1381;-2.555,-1.7185,8.2304;-3.49,-2.3093,8.1891;-2.4352,-1.3755,9.2816;-1.3757,-2.6542,7.9034;-1.27,-3.4236,8.6976;-.4444,-2.0557,7.9229;-1.5165,-3.3552,6.5523;-1.6863,-2.5925,5.7652;-2.4454,-3.958,6.5671;-.3337,-4.2447,6.1595;-.6084,-4.8216,5.2554;-.155,-4.9928,6.9531;.9579,-3.4791,5.8799;.7883,-2.7078,5.103;1.3277,-2.961,6.7796;1.7595,-4.153,5.5225;-4.29,-1.6016,5.9093;-2.698,-.5478,7.3006;-1.8899,.1913,7.3059;-6.8026,2.2639,7.6141;-7.4987,2.5394,6.8005;-5.974,2.9883,7.6398;-7.3565,2.3405,8.569;-6.2429,.855,7.4126;-7.0749,.1259,7.364;-5.7317,.7925,6.4417;-5.272,.4113,8.5059;-5.127,-.6796,8.4586;-5.7119,.6262,9.508;-3.9056,1.0921,8.4597;-3.7081,2.1775,7.9122;-3.2331,.7545,9.2897;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723229447522</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005345155813 0.001427934695 0.029918769510 0.008511614652</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034490805 -0.004631108 0.000344132 0.000717401 0.001001454 0.001478549 0.001958559 0.002766919 0.003696232 0.004251587 0.005238019 0.007565718 0.007905197 0.008125295 0.008634426 0.009459250 0.011066547 0.011565636 0.013389499 0.015424607 0.016962883 0.017340828 0.020129687 0.021283478 0.023154423 0.023586318 0.026935540 0.029518810 0.035972096 0.039266147 0.040460945 0.044682730 0.045777798 0.049117850 0.049574588 0.050471351 0.051219087 0.052474197 0.052776560 0.054283394 0.054894811 0.056475627 0.059705104 0.060688956 0.062727528 0.065730641 0.067353245 0.071383232 0.072720494 0.074205005 0.077112073 0.079046867 0.080142395 0.082796983 0.083904705 0.087633807 0.093162606 0.097338610 0.102094774 0.106974498 0.110611174 0.113445588 0.114155323 0.117045596 0.117775836 0.120526719 0.130969113 0.133610750 0.136678072 0.138962019 0.141818339 0.147336967 0.152070928 0.154378666 0.167750770 0.170568754 0.175337774 0.181441564 0.183844035 0.192877908 0.200914112 0.209724594 0.217205909 0.220864200 0.228777361 0.243015244 0.257940987 0.263514211 0.286323740 0.318228252 0.325841613 0.331189627 0.363978599 0.426884851 0.440148035 0.470116226 0.519133333 0.575283613 0.595082537 0.608769739 0.642667096 0.696005445 0.732339125 0.746653849 0.753789203 0.757300843 0.769030353 0.778168202 0.790519694 0.795886639 0.806112637 0.813101085 0.816645564 0.825024738 0.843549232 0.858649705 0.863981055 0.872465314 0.880072348 0.900406279 0.905909176 0.908139334 0.916036425 0.918369019 0.927607058 0.949126453 0.977732220 0.991065406 1.003431935 1.050988481 1.413099657 1.508590144</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">162</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.51858149" y3="1.75492697" z3="5.23861431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.6730697" y3="2.55625313" z3="4.49204459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.53254818" y3="1.81039509" z3="5.57912939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.16681088" y3="1.97706428" z3="6.10374791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.83221354" y3="0.38483185" z3="4.64019008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67166594" y3="-0.39421511" z3="5.40599792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.11677355" y3="0.17286557" z3="3.82135226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.25694949" y3="0.26053152" z3="4.0898974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37614734" y3="-0.73839576" z3="3.63123246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.37935847" y3="0.99743253" z3="3.2691754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.39214137" y3="0.45905549" z3="5.1068265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.34524326" y3="0.46282984" z3="4.54969995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29684802" y3="1.43236261" z3="5.62371585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49725159" y3="-0.67380234" z3="6.13692365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56608272" y3="-1.72795606" z3="8.2288148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4984805" y3="-2.3208407" z3="8.17969105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45287577" y3="-1.38670873" z3="9.28057044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38343196" y3="-2.65922631" z3="7.90631745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2776784" y3="-3.42923536" z3="8.70063171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45110778" y3="-2.05852257" z3="7.92818024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.51742583" y3="-3.35959791" z3="6.55339663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.6708353" y3="-2.60071361" z3="5.77455769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43871343" y3="-3.96199876" z3="6.55256852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32658181" y3="-4.23986901" z3="6.16068603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.59355193" y3="-4.81353876" z3="5.25329086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.12722164" y3="-4.99242745" z3="6.95834765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.96157251" y3="-3.45875477" z3="5.87912623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.79173415" y3="-2.68707468" z3="5.10853461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33051942" y3="-2.94217784" z3="6.78367188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7708258" y3="-4.12305812" z3="5.52524257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29789708" y3="-1.60592673" z3="5.90700261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70609434" y3="-0.55565678" z3="7.30185702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8934827" y3="0.1779849" z3="7.30504364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78857585" y3="2.27602461" z3="7.61821463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47930623" y3="2.56314574" z3="6.80327802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95534812" y3="2.99749173" z3="7.64174396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34453817" y3="2.35488205" z3="8.57366281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24412998" y3="0.8640936" z3="7.41424282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.07914103" y3="0.14077102" z3="7.36276391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73137681" y3="0.80017896" z3="6.44034677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27471855" y3="0.41324573" z3="8.50378464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.13800697" y3="-0.67875607" z3="8.45467431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70940269" y3="0.62989359" z3="9.50460419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90131789" y3="1.08342183" z3="8.45937751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69756375" y3="2.16750477" z3="7.91402379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23322698" y3="0.74172223" z3="9.29109158">
                           <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 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5186,1.7549,5.2386;-.6731,2.5563,4.492;.5325,1.8104,5.5791;-1.1668,1.9771,6.1037;-.8322,.3848,4.6402;-.6717,-.3942,5.406;-.1168,.1729,3.8214;-2.2569,.2605,4.0899;-2.3761,-.7384,3.6312;-2.3794,.9974,3.2692;-3.3921,.4591,5.1068;-4.3452,.4628,4.5497;-3.2968,1.4324,5.6237;-3.4973,-.6738,6.1369;-2.5661,-1.728,8.2288;-3.4985,-2.3208,8.1797;-2.4529,-1.3867,9.2806;-1.3834,-2.6592,7.9063;-1.2777,-3.4292,8.7006;-.4511,-2.0585,7.9282;-1.5174,-3.3596,6.5534;-1.6708,-2.6007,5.7746;-2.4387,-3.962,6.5526;-.3266,-4.2399,6.1607;-.5936,-4.8135,5.2533;-.1272,-4.9924,6.9583;.9616,-3.4588,5.8791;.7917,-2.6871,5.1085;1.3305,-2.9422,6.7837;1.7708,-4.1231,5.5252;-4.2979,-1.6059,5.907;-2.7061,-.5557,7.3019;-1.8935,.178,7.305;-6.7886,2.276,7.6182;-7.4793,2.5631,6.8033;-5.9553,2.9975,7.6417;-7.3445,2.3549,8.5737;-6.2441,.8641,7.4142;-7.0791,.1408,7.3628;-5.7314,.8002,6.4403;-5.2747,.4132,8.5038;-5.138,-.6788,8.4547;-5.7094,.6299,9.5046;-3.9013,1.0834,8.4594;-3.6976,2.1675,7.914;-3.2332,.7417,9.2911;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723227690756</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007594095409 0.001558158479 0.026457642639 0.008512667111</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034781747 -0.005786772 0.000345972 0.000716576 0.001064622 0.001493538 0.001953985 0.002766987 0.003728427 0.004252606 0.005240897 0.007561425 0.007952944 0.008128223 0.008972243 0.009645869 0.011066808 0.011574983 0.013649164 0.015444305 0.016964619 0.017374341 0.020163992 0.021366980 0.023360359 0.024217106 0.027155433 0.029526835 0.036167334 0.039303159 0.040529553 0.044693470 0.045931453 0.049110091 0.049715783 0.050480130 0.051416622 0.052564756 0.054279450 0.054700977 0.055108989 0.056491942 0.059736082 0.061352516 0.063086731 0.065725920 0.067355508 0.071413658 0.072849967 0.074312687 0.077113706 0.079044522 0.080157804 0.082868567 0.083943475 0.087620871 0.093298692 0.097406450 0.102094299 0.106981034 0.110733964 0.113784058 0.114194466 0.117050327 0.117776812 0.120820742 0.130975976 0.133805659 0.137020299 0.139734950 0.141825621 0.147334714 0.152358752 0.154419100 0.167738566 0.170579799 0.175568331 0.181470000 0.184212289 0.192922976 0.201166857 0.209726577 0.217378551 0.221205556 0.229499897 0.243065852 0.258041991 0.263549376 0.286499707 0.319297681 0.326095864 0.331378385 0.364595543 0.428300444 0.440169037 0.470893731 0.519335970 0.575302420 0.595081726 0.613373071 0.643994202 0.696436588 0.732489702 0.746808415 0.754348558 0.757313132 0.769030393 0.779364312 0.790583337 0.797816789 0.806116536 0.813381944 0.817236643 0.826818361 0.844460737 0.858771146 0.863994529 0.872471809 0.880072407 0.900466147 0.905942388 0.908183150 0.916412605 0.918703980 0.927621909 0.949124805 0.977787641 0.991106433 1.003960251 1.051142942 1.413169274 1.508666120</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">163</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.52282597" y3="1.74944377" z3="5.23532642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.68346693" y3="2.55110694" z3="4.48927528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.52793986" y3="1.80721075" z3="5.57256934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.16824367" y3="1.97140198" z3="6.10326397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8361378" y3="0.3784274" z3="4.63881374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67389926" y3="-0.39770781" z3="5.40654276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12242449" y3="0.16549042" z3="3.81817697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26135657" y3="0.25224708" z3="4.09121228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38336238" y3="-0.74910037" z3="3.63471282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.38236176" y3="0.98574597" z3="3.26855883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.39602658" y3="0.45441302" z3="5.10844004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.35060799" y3="0.46146986" z3="4.55193962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.29816382" y3="1.4269525" z3="5.62506091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50507005" y3="-0.67833906" z3="6.13810558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57372062" y3="-1.73988272" z3="8.22652539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50557227" y3="-2.33350421" z3="8.17144401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4640137" y3="-1.40361031" z3="9.28190182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38533452" y3="-2.66777551" z3="7.90520108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.28242417" y3="-3.43990146" z3="8.69775781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45877598" y3="-2.06397752" z3="7.93841202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.50620719" y3="-3.36306913" z3="6.54910154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.68308818" y3="-2.59696931" z3="5.76507385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42761051" y3="-3.98060781" z3="6.5563695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30686519" y3="-4.23241015" z3="6.15870043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.56709428" y3="-4.80877818" z3="5.25060919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.12518946" y3="-4.97987532" z3="6.94725839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.97342564" y3="-3.44381149" z3="5.88805778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.79861406" y3="-2.67305355" z3="5.1140996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.33313848" y3="-2.92226595" z3="6.79179059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.78725661" y3="-4.10217525" z3="5.53408571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30994438" y3="-1.60650272" z3="5.9091171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.71389064" y3="-0.56284652" z3="7.30316046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89476092" y3="0.16320974" z3="7.30384196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78257506" y3="2.29016376" z3="7.62303188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46990815" y3="2.58519281" z3="6.80810266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9442966" y3="3.00356413" z3="7.65367537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34043761" y3="2.3678066" z3="8.57736641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24323744" y3="0.87629559" z3="7.41285862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08482543" y3="0.16340283" z3="7.35662517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72948335" y3="0.81550221" z3="6.44167323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2760754" y3="0.41648627" z3="8.50092329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14854784" y3="-0.67917583" z3="8.44971086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70569094" y3="0.63619346" z3="9.50191504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89819972" y3="1.07738093" z3="8.4558208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68790937" y3="2.16160732" z3="7.91189117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23471723" y3="0.73508111" z3="9.28978696">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5228,1.7494,5.2353;-.6835,2.5511,4.4893;.5279,1.8072,5.5726;-1.1682,1.9714,6.1033;-.8361,.3784,4.6388;-.6739,-.3977,5.4065;-.1224,.1655,3.8182;-2.2614,.2522,4.0912;-2.3834,-.7491,3.6347;-2.3824,.9857,3.2686;-3.396,.4544,5.1084;-4.3506,.4615,4.5519;-3.2982,1.427,5.6251;-3.5051,-.6783,6.1381;-2.5737,-1.7399,8.2265;-3.5056,-2.3335,8.1714;-2.464,-1.4036,9.2819;-1.3853,-2.6678,7.9052;-1.2824,-3.4399,8.6978;-.4588,-2.064,7.9384;-1.5062,-3.3631,6.5491;-1.6831,-2.597,5.7651;-2.4276,-3.9806,6.5564;-.3069,-4.2324,6.1587;-.5671,-4.8088,5.2506;-.1252,-4.9799,6.9473;.9734,-3.4438,5.8881;.7986,-2.6731,5.1141;1.3331,-2.9223,6.7918;1.7873,-4.1022,5.5341;-4.3099,-1.6065,5.9091;-2.7139,-.5628,7.3032;-1.8948,.1632,7.3038;-6.7826,2.2902,7.623;-7.4699,2.5852,6.8081;-5.9443,3.0036,7.6537;-7.3404,2.3678,8.5774;-6.2432,.8763,7.4129;-7.0848,.1634,7.3566;-5.7295,.8155,6.4417;-5.2761,.4165,8.5009;-5.1485,-.6792,8.4497;-5.7057,.6362,9.5019;-3.8982,1.0774,8.4558;-3.6879,2.1616,7.9119;-3.2347,.7351,9.2898;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723248587299</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007437258004 0.001650077838 0.029006417674 0.008512280131</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034733658 -0.005312078 0.000343549 0.000746110 0.001061907 0.001504884 0.001981049 0.002764246 0.003746406 0.004254683 0.005245855 0.007576991 0.007963213 0.008127641 0.009197722 0.009647215 0.011069973 0.011597612 0.013704485 0.015438552 0.017012989 0.017419132 0.020212678 0.021360154 0.023490940 0.024894246 0.027398424 0.029525926 0.036376009 0.039308837 0.040545662 0.044741197 0.046046441 0.049164261 0.049782966 0.050606384 0.051535587 0.052566276 0.054276057 0.054867906 0.056469078 0.057547284 0.059787378 0.062076563 0.063298713 0.065727636 0.067375724 0.071422881 0.073294156 0.074385223 0.077189323 0.079068410 0.080225674 0.083086964 0.083962546 0.087857835 0.093399505 0.097504702 0.102094816 0.106990041 0.110748979 0.113821096 0.114236943 0.117082360 0.117787497 0.120846063 0.131012645 0.133838279 0.137102163 0.140591298 0.141873646 0.147339647 0.152437059 0.154413435 0.167825844 0.170608322 0.175650451 0.181471231 0.184351146 0.192954014 0.201180308 0.210013149 0.217771579 0.221728790 0.229617906 0.243064393 0.258033059 0.263571435 0.286958346 0.321235479 0.326705679 0.331575241 0.365265685 0.429316993 0.440616693 0.471716619 0.519434655 0.575324807 0.595288681 0.618570348 0.647390027 0.696659839 0.732772832 0.746886049 0.755269242 0.757312391 0.769135211 0.780273167 0.790705732 0.798839583 0.806145335 0.813382871 0.818293756 0.829524582 0.845073800 0.858871297 0.864023586 0.872734120 0.880078298 0.900774614 0.905942444 0.908332219 0.916409621 0.919413263 0.927634524 0.949433119 0.977908406 0.991106642 1.004019299 1.051150222 1.413168169 1.508678770</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">164</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.52488425" y3="1.74450724" z3="5.23165156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.68813555" y3="2.54668912" z3="4.48609673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.52700607" y3="1.80318461" z3="5.56606467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.1683743" y3="1.96677296" z3="6.10035536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84030205" y3="0.37150372" z3="4.63630552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67647605" y3="-0.40505296" z3="5.4041657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12728823" y3="0.15746449" z3="3.81654649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26805347" y3="0.24551368" z3="4.09096868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39234654" y3="-0.75728742" z3="3.63692099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.3904524" y3="0.977304" z3="3.26634553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40169841" y3="0.45037553" z3="5.10921972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51259443" y3="-0.68323304" z3="6.13808607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39015775" y3="-2.67427613" z3="7.9059181">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.66529622" y3="-2.60488917" z3="5.7703612">
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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="-0.54787187" y3="-4.80137864" z3="5.24678016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.09618305" y3="-4.98173499" z3="6.95277231">
                           <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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                        </atom>
                        <atom elementType="H" id="a30" x3="1.80186919" y3="-4.08087916" z3="5.54066357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32288592" y3="-1.6074508" z3="5.91087903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.7175732" y3="-0.5727229" z3="7.30174856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89584857" y3="0.15179472" z3="7.3004275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93680712" y3="3.01766671" z3="7.66938512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33659898" y3="2.38177035" z3="8.58228751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24380651" y3="0.89240297" z3="7.4123894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.0883467" y3="0.177577" z3="7.35685493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73543638" y3="0.83172076" z3="6.43896372">
                           <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="-5.1605152" y3="-0.67379398" z3="8.44148836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70890889" y3="0.6428638" z3="9.50205542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89498467" y3="1.0691829" z3="8.45160116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67993638" y3="2.15586694" z3="7.91098507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23415316" y3="0.72092493" z3="9.2870218">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" 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 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5249,1.7445,5.2317;-.6881,2.5467,4.4861;.527,1.8032,5.5661;-1.1684,1.9668,6.1004;-.8403,.3715,4.6363;-.6765,-.4051,5.4042;-.1273,.1575,3.8165;-2.2681,.2455,4.091;-2.3923,-.7573,3.6369;-2.3905,.9773,3.2663;-3.4017,.4504,5.1092;-4.3546,.4576,4.5529;-3.3035,1.4218,5.6257;-3.5126,-.6832,6.1381;-2.581,-1.7506,8.2233;-3.511,-2.3463,8.1617;-2.4788,-1.4171,9.2786;-1.3902,-2.6743,7.9059;-1.2884,-3.4492,8.6959;-.4617,-2.0693,7.943;-1.5039,-3.367,6.547;-1.6653,-2.6049,5.7704;-2.4154,-3.9849,6.5372;-.2975,-4.2272,6.1586;-.5479,-4.8014,5.2468;-.0962,-4.9817,6.9528;.9816,-3.4286,5.8947;.8051,-2.6551,5.1251;1.3329,-2.9116,6.8032;1.8019,-4.0809,5.5407;-4.3229,-1.6075,5.9109;-2.7176,-.5727,7.3017;-1.8958,.1518,7.3004;-6.778,2.3079,7.6298;-7.4647,2.6083,6.8172;-5.9368,3.0177,7.6694;-7.3366,2.3818,8.5823;-6.2438,.8924,7.4124;-7.0883,.1776,7.3569;-5.7354,.8317,6.439;-5.2781,.4195,8.4987;-5.1605,-.6738,8.4415;-5.7089,.6429,9.5021;-3.895,1.0692,8.4516;-3.6799,2.1559,7.911;-3.2342,.7209,9.287;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723301119735</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006347118349 0.001346952614 0.026461973533 0.008512346585</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034780210 -0.003503258 0.000360272 0.000750055 0.001060752 0.001498781 0.001982047 0.002762737 0.003754184 0.004257778 0.005248351 0.007645355 0.007964485 0.008128707 0.009251606 0.009644062 0.011093174 0.011724620 0.013738571 0.015451362 0.017049931 0.017459526 0.020243920 0.021360634 0.023439539 0.025157716 0.027581210 0.029538210 0.036443188 0.039319464 0.040544808 0.044753407 0.046115478 0.049189046 0.049790054 0.050766132 0.051618364 0.052573970 0.054282212 0.054928743 0.056475810 0.058782426 0.059967285 0.062842232 0.063296579 0.065756669 0.067393296 0.071427911 0.073707134 0.074412370 0.077237318 0.079104226 0.080307537 0.083266082 0.083976083 0.088280553 0.093486594 0.097592068 0.102137036 0.106993764 0.110758747 0.113826448 0.114235010 0.117144280 0.117893374 0.120857488 0.131033286 0.133857067 0.137189078 0.140867719 0.141896036 0.147360962 0.152437238 0.154445291 0.168153529 0.170611391 0.175673991 0.181546162 0.184363535 0.192955130 0.201187053 0.210560591 0.217954843 0.222065997 0.229619804 0.243077802 0.258035205 0.263578878 0.287590119 0.322187385 0.327626412 0.331589105 0.365610977 0.429848448 0.441239364 0.472340834 0.519489205 0.575343532 0.595287342 0.621551956 0.651145715 0.696726253 0.733452618 0.746908114 0.756252021 0.757315903 0.769444634 0.780601138 0.790752898 0.799507092 0.806301204 0.813377832 0.818829757 0.831998387 0.845087575 0.858934428 0.864027261 0.873083353 0.880170371 0.901025062 0.905948104 0.908482298 0.917003988 0.919449426 0.927745453 0.949780860 0.978032461 0.991115594 1.004727525 1.051219680 1.413445062 1.508785173</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">165</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.53179751" y3="1.73951537" z3="5.22821426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.6972736" y3="2.53801778" z3="4.48084071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.52301014" y3="1.79990405" z3="5.55691783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.17211834" y3="1.96205271" z3="6.09990745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84615484" y3="0.36661414" z3="4.63592815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67968436" y3="-0.40986651" z3="5.40341559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13464337" y3="0.15230212" z3="3.81350258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27312038" y3="0.23883118" z3="4.09087722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3927786" y3="-0.76205012" z3="3.63708435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.39778427" y3="0.97198403" z3="3.26669252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40629377" y3="0.44407881" z3="5.10867309">
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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="-3.52115538" y3="-0.68837919" z3="6.13748681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58781931" y3="-1.76139369" z3="8.21880015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49048168" y3="-1.43067371" z3="9.2762349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3922043" y3="-2.68095671" z3="7.90505295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29458124" y3="-3.45745908" z3="8.69315493">
                           <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="-1.49382664" y3="-3.36989396" z3="6.54393149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.66784114" y3="-2.60258737" z3="5.76469214">
                           <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="-0.28016767" y3="-4.22235901" z3="6.15881492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52490122" y3="-4.79427586" z3="5.24304797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.09043948" y3="-4.9745328" z3="6.9468064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.99446135" y3="-3.41717162" z3="5.90439098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.82049736" y3="-2.64231865" z3="5.13704142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34204143" y3="-2.90052777" z3="6.81724518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8190643" y3="-4.06393803" z3="5.55463382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33557665" y3="-1.60892366" z3="5.91281424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72433118" y3="-0.58004316" z3="7.30098059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89744754" y3="0.13781595" z3="7.2962102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7712757" y3="2.32234999" z3="7.6408967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.45447027" y3="2.63475357" z3="6.82796875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92723943" y3="3.030762" z3="7.6766736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33033566" y3="2.39581725" z3="8.59636273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24957056" y3="0.90484625" z3="7.41543706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09809086" y3="0.19926644" z3="7.3566029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74114529" y3="0.84611304" z3="6.43848192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28156129" y3="0.422092" z3="8.49371755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17266036" y3="-0.67508814" z3="8.43051022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70280894" y3="0.64326959" z3="9.49645075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89231391" y3="1.06166742" z3="8.44596108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6719321" y3="2.14503252" z3="7.90389698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23501653" y3="0.71307322" z3="9.28332904">
                           <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 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 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5318,1.7395,5.2282;-.6973,2.538,4.4808;.523,1.7999,5.5569;-1.1721,1.9621,6.0999;-.8462,.3666,4.6359;-.6797,-.4099,5.4034;-.1346,.1523,3.8135;-2.2731,.2388,4.0909;-2.3928,-.7621,3.6371;-2.3978,.972,3.2667;-3.4063,.4441,5.1087;-4.3607,.4567,4.5521;-3.3025,1.4158,5.6285;-3.5212,-.6884,6.1375;-2.5878,-1.7614,8.2188;-3.5162,-2.3586,8.1507;-2.4905,-1.4307,9.2762;-1.3922,-2.681,7.9051;-1.2946,-3.4575,8.6932;-.4673,-2.0734,7.9508;-1.4938,-3.3699,6.5439;-1.6678,-2.6026,5.7647;-2.4054,-3.9978,6.5361;-.2802,-4.2224,6.1588;-.5249,-4.7943,5.243;-.0904,-4.9745,6.9468;.9945,-3.4172,5.9044;.8205,-2.6423,5.137;1.342,-2.9005,6.8172;1.8191,-4.0639,5.5546;-4.3356,-1.6089,5.9128;-2.7243,-.58,7.301;-1.8974,.1378,7.2962;-6.7713,2.3223,7.6409;-7.4545,2.6348,6.828;-5.9272,3.0308,7.6767;-7.3303,2.3958,8.5964;-6.2496,.9048,7.4154;-7.0981,.1993,7.3566;-5.7411,.8461,6.4385;-5.2816,.4221,8.4937;-5.1727,-.6751,8.4305;-5.7028,.6433,9.4965;-3.8923,1.0617,8.446;-3.6719,2.145,7.9039;-3.235,.7131,9.2833;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723338540158</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004343825532 0.001215091922 0.024579580495 0.008513043867</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.035262567 -0.002248984 0.000365970 0.000743939 0.001077542 0.001497593 0.001989354 0.002761468 0.003754115 0.004284112 0.005268179 0.007719581 0.007964798 0.008129354 0.009288763 0.009644953 0.011158601 0.011791706 0.013774095 0.015437473 0.017076607 0.017518751 0.020264898 0.021365664 0.023444043 0.025371433 0.027677130 0.029551121 0.036444220 0.039412217 0.040546779 0.044759311 0.046171828 0.049185981 0.049810968 0.050865702 0.051755517 0.052594585 0.054310224 0.054977729 0.056479862 0.059188574 0.060031298 0.063164145 0.063318517 0.065851942 0.067397821 0.071435705 0.073709612 0.074431711 0.077259528 0.079103647 0.080344694 0.083303926 0.083993837 0.088531291 0.093601817 0.097598037 0.102162771 0.107060287 0.110780320 0.113904598 0.114269152 0.117169351 0.118008438 0.120995674 0.131047642 0.133857092 0.137200416 0.140964328 0.141894680 0.147408589 0.152527102 0.154516704 0.168273101 0.170623165 0.175679085 0.181746373 0.184370027 0.193064681 0.201240017 0.211368900 0.218198002 0.222105286 0.229642163 0.243178462 0.258039968 0.263727937 0.288742781 0.322626244 0.327930816 0.331825370 0.365782829 0.429841851 0.442028366 0.472676289 0.519540241 0.575365731 0.595307299 0.622367606 0.652982165 0.696728379 0.734607184 0.746952807 0.756616274 0.757348839 0.769938626 0.780608412 0.790759673 0.799888377 0.806358676 0.813482962 0.818971908 0.832794632 0.845431477 0.858971277 0.864200625 0.873557355 0.880285207 0.901043898 0.905952525 0.908533950 0.917477262 0.919561521 0.927783749 0.950381381 0.978207952 0.991130236 1.005925323 1.051245003 1.413948739 1.508880615</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">166</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.53615007" y3="1.73698141" z3="5.22235089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.70760236" y3="2.53711912" z3="4.47619573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.51597795" y3="1.80108964" z3="5.55105553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.17500676" y3="1.9575527" z3="6.09486335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84849759" y3="0.36287179" z3="4.63180189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68077409" y3="-0.41023412" z3="5.40141433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13760435" y3="0.14902993" z3="3.81023558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27612821" y3="0.2316223" z3="4.09056677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40118769" y3="-0.77414158" z3="3.64144603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.39930019" y3="0.95785724" z3="3.26238015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40946948" y3="0.44070696" z3="5.10837217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.3629947" y3="0.45207415" z3="4.55241689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30865651" y3="1.41117138" z3="5.62426128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52737901" y3="-0.6914685" z3="6.13783472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.59215212" y3="-1.77205707" z3="8.21431604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51921394" y3="-2.37016434" z3="8.13976194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4999483" y3="-1.44464181" z3="9.27344658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3935405" y3="-2.68927929" z3="7.90397709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29769721" y3="-3.46899084" z3="8.69049424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46942738" y3="-2.08080295" z3="7.95753798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.48627836" y3="-3.3737354" z3="6.5395318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.64893167" y3="-2.60652733" z3="5.76560321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39373185" y3="-4.00058693" z3="6.51923784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26874271" y3="-4.2221126" z3="6.15866017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.50338119" y3="-4.79060569" z3="5.2393502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.07796209" y3="-4.97930642" z3="6.94607617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.00690806" y3="-3.41127394" z3="5.91651583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.83207563" y3="-2.63107679" z3="5.15123665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.34446561" y3="-2.90007336" z3="6.8333706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83620921" y3="-4.05316547" z3="5.56613238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35130467" y3="-1.60493937" z3="5.91696908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72484518" y3="-0.59016334" z3="7.29674756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89601405" y3="0.12552011" z3="7.29211621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77375155" y3="2.33924209" z3="7.65233404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46007076" y3="2.65427139" z3="6.84567939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92859603" y3="3.04359224" z3="7.69949862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3291429" y3="2.40423793" z3="8.60660158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25100171" y3="0.92244123" z3="7.41376001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10409116" y3="0.22097089" z3="7.35356746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74830652" y3="0.87069262" z3="6.4383477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28274495" y3="0.42581236" z3="8.48841926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1814571" y3="-0.67038637" z3="8.41576504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70015859" y3="0.64640027" z3="9.49581982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8928842" y3="1.06137921" z3="8.44156885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66651523" y3="2.14668494" z3="7.90249951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23696234" y3="0.70686786" z3="9.27775009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a13" 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 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a41 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.5362,1.737,5.2224;-.7076,2.5371,4.4762;.516,1.8011,5.5511;-1.175,1.9576,6.0949;-.8485,.3629,4.6318;-.6808,-.4102,5.4014;-.1376,.149,3.8102;-2.2761,.2316,4.0906;-2.4012,-.7741,3.6414;-2.3993,.9579,3.2624;-3.4095,.4407,5.1084;-4.363,.4521,4.5524;-3.3087,1.4112,5.6243;-3.5274,-.6915,6.1378;-2.5922,-1.7721,8.2143;-3.5192,-2.3702,8.1398;-2.4999,-1.4446,9.2734;-1.3935,-2.6893,7.904;-1.2977,-3.469,8.6905;-.4694,-2.0808,7.9575;-1.4863,-3.3737,6.5395;-1.6489,-2.6065,5.7656;-2.3937,-4.0006,6.5192;-.2687,-4.2221,6.1587;-.5034,-4.7906,5.2394;-.078,-4.9793,6.9461;1.0069,-3.4113,5.9165;.8321,-2.6311,5.1512;1.3445,-2.9001,6.8334;1.8362,-4.0532,5.5661;-4.3513,-1.6049,5.917;-2.7248,-.5902,7.2967;-1.896,.1255,7.2921;-6.7738,2.3392,7.6523;-7.4601,2.6543,6.8457;-5.9286,3.0436,7.6995;-7.3291,2.4042,8.6066;-6.251,.9224,7.4138;-7.1041,.221,7.3536;-5.7483,.8707,6.4383;-5.2827,.4258,8.4884;-5.1815,-.6704,8.4158;-5.7002,.6464,9.4958;-3.8929,1.0614,8.4416;-3.6665,2.1467,7.9025;-3.237,.7069,9.2778;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723334683812</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004621487562 0.001014949774 0.028702172954 0.008511354576</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034882450 -0.002266493 0.000378211 0.000817898 0.001127719 0.001514224 0.002082611 0.002763995 0.003754199 0.004336233 0.005275884 0.007800191 0.007999656 0.008132474 0.009313758 0.009635397 0.011240383 0.011880481 0.013793082 0.015494417 0.017080541 0.017679321 0.020284826 0.021361919 0.023490447 0.025503877 0.027789762 0.029581521 0.036447031 0.039534220 0.040551762 0.044773522 0.046237892 0.049276062 0.049872776 0.050949496 0.051980708 0.052636154 0.054407616 0.055053201 0.056486724 0.059300099 0.060046489 0.063186948 0.063449294 0.065898814 0.067400827 0.071466920 0.073726296 0.074430808 0.077256201 0.079119265 0.080360024 0.083348452 0.084011118 0.088519184 0.093736251 0.097598070 0.102163771 0.107210306 0.110890163 0.113982216 0.114351817 0.117192245 0.118063030 0.121118909 0.131071903 0.133860984 0.137237736 0.141034960 0.141965828 0.147488122 0.152584383 0.154687385 0.168466436 0.170695447 0.175719012 0.181954665 0.184389671 0.193169627 0.201335578 0.211487350 0.218305149 0.222117107 0.229655541 0.243305117 0.258044923 0.264099215 0.288857815 0.322698342 0.327973882 0.332376079 0.365964197 0.429844580 0.442248387 0.472899758 0.519620882 0.575409049 0.595442397 0.622558034 0.653955899 0.696763165 0.734730592 0.747042953 0.756691768 0.757379535 0.770317182 0.780675482 0.790763373 0.800546880 0.806487274 0.813528691 0.818985855 0.832973412 0.846211551 0.859003466 0.864199791 0.873908909 0.880398390 0.901058251 0.905953524 0.908579034 0.917854730 0.919883371 0.927992283 0.950504196 0.978322126 0.991131032 1.007512715 1.051697790 1.414271763 1.508940037</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">167</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.54123526" y3="1.73657958" z3="5.21864071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.71218757" y3="2.53723921" z3="4.47330826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.51662313" y3="1.7972452" z3="5.54344949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.17879118" y3="1.95776972" z3="6.09235339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85525742" y3="0.3613328" z3="4.62623728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68338041" y3="-0.41427192" z3="5.39387082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14549466" y3="0.14850562" z3="3.80211431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28443109" y3="0.22861155" z3="4.08538636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40327018" y3="-0.77483106" z3="3.63548354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41194304" y3="0.95823447" z3="3.25812874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41641583" y3="0.43635176" z3="5.10483926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37113981" y3="0.45122649" z3="4.54938108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.30826085" y3="1.40861506" z3="5.62518685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53338287" y3="-0.69646089" z3="6.13395221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.59324529" y3="-1.77896564" z3="8.20809028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51967366" y3="-2.37838079" z3="8.13052213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50702866" y3="-1.44973423" z3="9.26612363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39206826" y3="-2.69362151" z3="7.90397908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.30086432" y3="-3.47414842" z3="8.68892728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46859176" y3="-2.08372015" z3="7.96252588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.47746663" y3="-3.3742305" z3="6.53732846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.64355323" y3="-2.6018406" z3="5.76181389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.3861922" y3="-4.00403961" z3="6.51414436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25695331" y3="-4.22036886" z3="6.15922393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.48672438" y3="-4.78216826" z3="5.2335128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.07290206" y3="-4.98357057" z3="6.94322326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.02159025" y3="-3.41292428" z3="5.93422451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.86077781" y3="-2.62819299" z3="5.17506383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35509316" y3="-2.90965264" z3="6.85895899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85018287" y3="-4.05644177" z3="5.58642124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36186726" y3="-1.60723409" z3="5.91681151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72383559" y3="-0.5992023" z3="7.28899667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89648056" y3="0.11833121" z3="7.28394764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77141672" y3="2.35213784" z3="7.66927676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.45535236" y3="2.6810922" z3="6.8629676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9229404" y3="3.05342863" z3="7.71351795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33043935" y3="2.41242425" z3="8.62679732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25880053" y3="0.93585863" z3="7.41905881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11208282" y3="0.23286087" z3="7.35801221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75998288" y3="0.8865386" z3="6.43591214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28704759" y3="0.42764301" z3="8.48278619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18585644" y3="-0.66648149" z3="8.39673637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70287911" y3="0.63818587" z3="9.49104545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89459097" y3="1.05853839" z3="8.43825814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66777826" y3="2.13952806" z3="7.89590571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23643125" y3="0.70265978" z3="9.2714419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5412,1.7366,5.2186;-.7122,2.5372,4.4733;.5166,1.7972,5.5434;-1.1788,1.9578,6.0924;-.8553,.3613,4.6262;-.6834,-.4143,5.3939;-.1455,.1485,3.8021;-2.2844,.2286,4.0854;-2.4033,-.7748,3.6355;-2.4119,.9582,3.2581;-3.4164,.4364,5.1048;-4.3711,.4512,4.5494;-3.3083,1.4086,5.6252;-3.5334,-.6965,6.134;-2.5932,-1.779,8.2081;-3.5197,-2.3784,8.1305;-2.507,-1.4497,9.2661;-1.3921,-2.6936,7.904;-1.3009,-3.4741,8.6889;-.4686,-2.0837,7.9625;-1.4775,-3.3742,6.5373;-1.6436,-2.6018,5.7618;-2.3862,-4.004,6.5141;-.257,-4.2204,6.1592;-.4867,-4.7822,5.2335;-.0729,-4.9836,6.9432;1.0216,-3.4129,5.9342;.8608,-2.6282,5.1751;1.3551,-2.9097,6.859;1.8502,-4.0564,5.5864;-4.3619,-1.6072,5.9168;-2.7238,-.5992,7.289;-1.8965,.1183,7.2839;-6.7714,2.3521,7.6693;-7.4554,2.6811,6.863;-5.9229,3.0534,7.7135;-7.3304,2.4124,8.6268;-6.2588,.9359,7.4191;-7.1121,.2329,7.358;-5.76,.8865,6.4359;-5.287,.4276,8.4828;-5.1859,-.6665,8.3967;-5.7029,.6382,9.491;-3.8946,1.0585,8.4383;-3.6678,2.1395,7.8959;-3.2364,.7027,9.2714;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723314784683</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003466399815 0.001139073160 0.024967670580 0.008511687524</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034720737 -0.003041040 0.000444365 0.000777230 0.001126735 0.001490377 0.002081929 0.002769365 0.003756524 0.004357539 0.005301882 0.007833612 0.008086951 0.008232908 0.009354130 0.009739012 0.011305576 0.011854939 0.013796573 0.015804135 0.017092813 0.017846779 0.020322125 0.021417788 0.023608900 0.025693660 0.027853441 0.029620813 0.036464549 0.039618322 0.040553551 0.044860701 0.046335084 0.049420374 0.049982756 0.051023875 0.052178776 0.052631664 0.054652286 0.055080298 0.056489857 0.059385102 0.060050564 0.063190073 0.063449145 0.065946005 0.067411235 0.071518685 0.073840040 0.074429870 0.077254502 0.079256775 0.080375507 0.083352958 0.084043600 0.088638763 0.093763241 0.097607154 0.102172437 0.107402255 0.111095317 0.114002394 0.114438421 0.117290465 0.118060655 0.121154416 0.131232685 0.133861365 0.137320700 0.141088732 0.142123401 0.147533701 0.152731472 0.155068205 0.168566540 0.170800649 0.175872785 0.182345817 0.184397813 0.193627748 0.201523238 0.211539711 0.218580325 0.222348130 0.229663133 0.243581624 0.258052684 0.264851228 0.289198450 0.322722530 0.328026244 0.333104041 0.366085861 0.429898481 0.442569375 0.473305440 0.519621910 0.575416000 0.595748016 0.622578333 0.654248121 0.696848735 0.734889411 0.747182578 0.756695835 0.757440847 0.770563086 0.780810642 0.790764355 0.801011638 0.806653204 0.813855794 0.818986420 0.832973739 0.847074006 0.859317277 0.864402226 0.874672559 0.880481726 0.901119394 0.906042533 0.908952675 0.917912423 0.919899480 0.927994154 0.950778260 0.978802840 0.991128839 1.008294612 1.051697670 1.414924345 1.508988375</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">168</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.54969041" y3="1.73655036" z3="5.21218651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.7260508" y3="2.53536566" z3="4.46710534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.50191454" y3="1.80635811" z3="5.53749102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.18626557" y3="1.95295665" z3="6.08798266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85836096" y3="0.36353184" z3="4.61979569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68581837" y3="-0.4127232" z3="5.38585818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14951573" y3="0.15405517" z3="3.79474884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28774431" y3="0.23004684" z3="4.08060603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40710494" y3="-0.77376264" z3="3.62795157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41796037" y3="0.96015279" z3="3.25506932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41871804" y3="0.43282577" z3="5.10134298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37388461" y3="0.44430216" z3="4.54745728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.31928726" y3="1.40267827" z3="5.61673322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53540778" y3="-0.69937964" z3="6.13136579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.59298471" y3="-1.78388244" z3="8.20176635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51826895" y3="-2.38362981" z3="8.12098996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50842251" y3="-1.45592457" z3="9.26204614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.39013086" y3="-2.69827825" z3="7.90068175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.30231252" y3="-3.48103924" z3="8.68458751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46772873" y3="-2.08880844" z3="7.96641596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46846515" y3="-3.37541863" z3="6.53250533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.61862371" y3="-2.60289014" z3="5.7608954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37844856" y3="-3.99960459" z3="6.49870448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.2503399" y3="-4.22632586" z3="6.16331636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47393848" y3="-4.78131678" z3="5.23236308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.08249217" y3="-4.99282255" z3="6.94319135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.03497394" y3="-3.42100592" z3="5.95378935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.87936823" y3="-2.62801149" z3="5.19689759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36292651" y3="-2.92527439" z3="6.88392666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86501352" y3="-4.06346486" z3="5.60944214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37062177" y3="-1.6058903" z3="5.91806257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.72168574" y3="-0.60529343" z3="7.28022584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89646146" y3="0.11414574" z3="7.27778696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77427563" y3="2.36299579" z3="7.68123908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46271141" y3="2.69277894" z3="6.88294831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92809997" y3="3.0681859" z3="7.73121894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31993859" y3="2.41646211" z3="8.64064655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26025368" y3="0.9458453" z3="7.41770005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11769524" y3="0.25320826" z3="7.35245096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76212781" y3="0.90696073" z3="6.4381022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28717261" y3="0.42743832" z3="8.4781983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18845706" y3="-0.66872083" z3="8.38325838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69839619" y3="0.63008175" z3="9.49134248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89839582" y3="1.06349935" z3="8.43911332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66505666" y3="2.14562039" z3="7.90040022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2388505" y3="0.69787803" z3="9.26798023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5497,1.7366,5.2122;-.7261,2.5354,4.4671;.5019,1.8064,5.5375;-1.1863,1.953,6.088;-.8584,.3635,4.6198;-.6858,-.4127,5.3859;-.1495,.1541,3.7947;-2.2877,.23,4.0806;-2.4071,-.7738,3.628;-2.418,.9602,3.2551;-3.4187,.4328,5.1013;-4.3739,.4443,4.5475;-3.3193,1.4027,5.6167;-3.5354,-.6994,6.1314;-2.593,-1.7839,8.2018;-3.5183,-2.3836,8.121;-2.5084,-1.4559,9.262;-1.3901,-2.6983,7.9007;-1.3023,-3.481,8.6846;-.4677,-2.0888,7.9664;-1.4685,-3.3754,6.5325;-1.6186,-2.6029,5.7609;-2.3784,-3.9996,6.4987;-.2503,-4.2263,6.1633;-.4739,-4.7813,5.2324;-.0825,-4.9928,6.9432;1.035,-3.421,5.9538;.8794,-2.628,5.1969;1.3629,-2.9253,6.8839;1.865,-4.0635,5.6094;-4.3706,-1.6059,5.9181;-2.7217,-.6053,7.2802;-1.8965,.1141,7.2778;-6.7743,2.363,7.6812;-7.4627,2.6928,6.8829;-5.9281,3.0682,7.7312;-7.3199,2.4165,8.6406;-6.2603,.9458,7.4177;-7.1177,.2532,7.3525;-5.7621,.907,6.4381;-5.2872,.4274,8.4782;-5.1885,-.6687,8.3833;-5.6984,.6301,9.4913;-3.8984,1.0635,8.4391;-3.6651,2.1456,7.9004;-3.2389,.6979,9.268;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723303764116</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.007236553640 0.001231074010 0.028154878274 0.008514059712</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034565840 -0.003332454 0.000455601 0.000765983 0.001125261 0.001481699 0.002083443 0.002780214 0.003781933 0.004360941 0.005294677 0.007833833 0.008091690 0.008371996 0.009377217 0.010035899 0.011299448 0.011873516 0.013816953 0.016060575 0.017087607 0.018052674 0.020356733 0.021554666 0.023629275 0.025743922 0.027889606 0.029654838 0.036472402 0.039614962 0.040563232 0.044994201 0.046454920 0.049640076 0.050034915 0.051096604 0.052356617 0.052676068 0.055071853 0.055276115 0.056493716 0.059376736 0.060096839 0.063190645 0.063458985 0.065949180 0.067456471 0.071630941 0.073953287 0.074443309 0.077256197 0.079438965 0.080382493 0.083412874 0.084166252 0.089075904 0.093763018 0.097622433 0.102225737 0.107529393 0.111440662 0.114002198 0.114517920 0.117453746 0.118079893 0.121167710 0.131538180 0.133871621 0.137362107 0.141179225 0.142296303 0.147582273 0.152744993 0.155767433 0.168813611 0.170813316 0.176108800 0.182540985 0.184414287 0.193814053 0.201737221 0.211565807 0.218664049 0.222555172 0.229664031 0.243790421 0.258066942 0.265743210 0.289273651 0.322725192 0.328057937 0.333512207 0.366166891 0.429958416 0.442628155 0.473769761 0.519622388 0.575418155 0.596290356 0.622579969 0.654460438 0.697132218 0.734884455 0.747320569 0.756748954 0.757453262 0.770578623 0.781024859 0.790773522 0.801426396 0.806961366 0.814622081 0.819017528 0.832987958 0.847613720 0.859809608 0.864408865 0.875139384 0.880481116 0.901118940 0.906156220 0.909738152 0.917917583 0.919994481 0.928009429 0.953910314 0.978811736 0.991150274 1.009603418 1.051848648 1.415082788 1.509127022</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">169</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56046066" y3="1.74282696" z3="5.20879417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.73764197" y3="2.54629407" z3="4.46740446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.49683898" y3="1.80747714" z3="5.53317506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.19751235" y3="1.9559778" z3="6.08395301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86694691" y3="0.36888185" z3="4.6121046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69114588" y3="-0.4061249" z3="5.37804903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15704053" y3="0.163429" z3="3.78733582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29464514" y3="0.22854589" z3="4.07498669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41203681" y3="-0.77642117" z3="3.62598181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42362927" y3="0.95534143" z3="3.24796383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.4263161" y3="0.4307737" z3="5.09641808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38181323" y3="0.44035584" z3="4.54407099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32115969" y3="1.40400333" z3="5.61423719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53780029" y3="-0.7019066" z3="6.12725451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58936993" y3="-1.7856019" z3="8.19761637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51540998" y3="-2.38501264" z3="8.11742276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50763457" y3="-1.45363841" z3="9.25552601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38666936" y3="-2.70064444" z3="7.90114601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.30163036" y3="-3.48487933" z3="8.6836017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.46388018" y3="-2.09130739" z3="7.96960165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4621703" y3="-3.37385213" z3="6.53058056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.61026479" y3="-2.59473707" z3="5.75823861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.376533" y3="-3.99288538" z3="6.49153182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.24557754" y3="-4.22999486" z3="6.16264208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.46400273" y3="-4.77620436" z3="5.22582813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.08401806" y3="-5.00727954" z3="6.9404596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04669118" y3="-3.43429243" z3="5.97368843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.90752311" y3="-2.63438081" z3="5.22404278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36853828" y3="-2.95083095" z3="6.91161911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87446083" y3="-4.0818948" z3="5.62854863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37438681" y3="-1.6081405" z3="5.91752083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.7162053" y3="-0.61103552" z3="7.2721357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89484603" y3="0.11311798" z3="7.27126535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77103972" y3="2.36996583" z3="7.69615289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46027178" y3="2.71033788" z3="6.89891617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92142079" y3="3.06752125" z3="7.74817667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32469685" y3="2.41554619" z3="8.65687751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26147543" y3="0.95796846" z3="7.41978715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11839429" y3="0.25934006" z3="7.35037958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76701233" y3="0.92426935" z3="6.4351503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28847257" y3="0.42799856" z3="8.47120107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1852845" y3="-0.66283177" z3="8.36188504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70233572" y3="0.61590223" z3="9.48599087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89996342" y3="1.06499127" z3="8.43830608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66825399" y3="2.14394414" z3="7.89728495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23865204" y3="0.69954294" z3="9.26303456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5605,1.7428,5.2088;-.7376,2.5463,4.4674;.4968,1.8075,5.5332;-1.1975,1.956,6.084;-.8669,.3689,4.6121;-.6911,-.4061,5.378;-.157,.1634,3.7873;-2.2946,.2285,4.075;-2.412,-.7764,3.626;-2.4236,.9553,3.248;-3.4263,.4308,5.0964;-4.3818,.4404,4.5441;-3.3212,1.404,5.6142;-3.5378,-.7019,6.1273;-2.5894,-1.7856,8.1976;-3.5154,-2.385,8.1174;-2.5076,-1.4536,9.2555;-1.3867,-2.7006,7.9011;-1.3016,-3.4849,8.6836;-.4639,-2.0913,7.9696;-1.4622,-3.3739,6.5306;-1.6103,-2.5947,5.7582;-2.3765,-3.9929,6.4915;-.2456,-4.23,6.1626;-.464,-4.7762,5.2258;-.084,-5.0073,6.9405;1.0467,-3.4343,5.9737;.9075,-2.6344,5.224;1.3685,-2.9508,6.9116;1.8745,-4.0819,5.6285;-4.3744,-1.6081,5.9175;-2.7162,-.611,7.2721;-1.8948,.1131,7.2713;-6.771,2.37,7.6962;-7.4603,2.7103,6.8989;-5.9214,3.0675,7.7482;-7.3247,2.4155,8.6569;-6.2615,.958,7.4198;-7.1184,.2593,7.3504;-5.767,.9243,6.4352;-5.2885,.428,8.4712;-5.1853,-.6628,8.3619;-5.7023,.6159,9.486;-3.9,1.065,8.4383;-3.6683,2.1439,7.8973;-3.2387,.6995,9.263;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723322822865</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006072610414 0.001098580772 0.026793444778 0.008510480682</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034523789 -0.002474957 0.000413114 0.000754490 0.001195865 0.001480059 0.002123301 0.002788469 0.003813997 0.004360634 0.005323753 0.007833743 0.008098711 0.008415869 0.009386968 0.010232473 0.011309310 0.011909814 0.013845152 0.016232551 0.017094044 0.018094681 0.020355096 0.021735047 0.023643136 0.025778051 0.027900116 0.029671377 0.036475746 0.039620647 0.040571750 0.045068011 0.046549069 0.049793401 0.050038109 0.051140367 0.052335994 0.052799252 0.055096696 0.055667523 0.056497152 0.059380697 0.060113743 0.063196200 0.063478943 0.066000306 0.067536295 0.071718426 0.073995741 0.074517387 0.077256325 0.079524829 0.080433624 0.083436920 0.084264633 0.089330457 0.093771183 0.097635895 0.102335611 0.107575339 0.111693636 0.114017090 0.114532959 0.117559902 0.118124683 0.121289176 0.131789216 0.133946485 0.137410911 0.141216204 0.142351117 0.147580594 0.152767703 0.156387107 0.169116482 0.170821843 0.176371249 0.182914336 0.184428982 0.194093455 0.201874492 0.211646675 0.218737076 0.222643687 0.229688869 0.243975536 0.258121537 0.266157184 0.289354224 0.322776375 0.328112835 0.333872411 0.366163687 0.430077844 0.442632156 0.474107185 0.519671502 0.575438081 0.597037588 0.622587219 0.654500113 0.697307122 0.734897473 0.747501803 0.756917425 0.757452844 0.770592957 0.781053515 0.790844337 0.801571869 0.807255524 0.815304531 0.819027547 0.833029085 0.847784340 0.860054001 0.864429920 0.875593020 0.880491724 0.901152322 0.906271563 0.911297685 0.918352190 0.920026527 0.928486751 0.956837115 0.978969870 0.991161499 1.009999692 1.051939580 1.415474504 1.509277629</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">170</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.5667996" y3="1.74612764" z3="5.20490692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.74663673" y3="2.54997468" z3="4.46573658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.48634441" y3="1.81659487" z3="5.52967025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20380101" y3="1.95579562" z3="6.08249566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87085042" y3="0.37399345" z3="4.60383728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69091499" y3="-0.40585921" z3="5.36511198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16333188" y3="0.1728939" z3="3.77413613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30205439" y3="0.23501394" z3="4.06769551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41660727" y3="-0.76726423" z3="3.61154332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43926831" y3="0.96858241" z3="3.2450133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43032258" y3="0.42877478" z3="5.09331572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38849536" y3="0.43652139" z3="4.54296381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33243333" y3="1.39994683" z3="5.60949901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53666864" y3="-0.70573192" z3="6.12303886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58646571" y3="-1.78506616" z3="8.19249896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.51175334" y3="-2.38575998" z3="8.11381442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.50461845" y3="-1.45099719" z3="9.25077807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.38268435" y3="-2.69956361" z3="7.89787992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29971431" y3="-3.48386564" z3="8.68062776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45971379" y3="-2.09060509" z3="7.96837306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45536486" y3="-3.37117878" z3="6.52688982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.58719362" y3="-2.59299102" z3="5.75675221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37402738" y3="-3.9833043" z3="6.48120231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.24417192" y3="-4.23654119" z3="6.16841058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.46106491" y3="-4.77573181" z3="5.22600674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.10345012" y3="-5.01575338" z3="6.94108833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05743868" y3="-3.45072214" z3="5.99424816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.93042265" y3="-2.64423884" z3="5.2483418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37763352" y3="-2.97546347" z3="6.93841255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88194777" y3="-4.10251442" z3="5.65483753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37414429" y3="-1.61268961" z3="5.91470374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.71398722" y3="-0.61329988" z3="7.26334923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89639528" y3="0.11459582" z3="7.26428253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77214132" y3="2.37461493" z3="7.70491578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.462455" y3="2.71861118" z3="6.91416443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92335809" y3="3.07590691" z3="7.75887667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3155424" y3="2.41525926" z3="8.66756115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26232297" y3="0.96087349" z3="7.41889327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11954932" y3="0.26765799" z3="7.34534118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76623789" y3="0.93544342" z3="6.43600704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28840231" y3="0.42571471" z3="8.46809475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18051938" y3="-0.66556727" z3="8.35024657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70379122" y3="0.60115113" z3="9.48524076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90337421" y3="1.06822899" z3="8.44182171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66896673" y3="2.14836853" z3="7.90354565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23816094" y3="0.69451951" z3="9.26171722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5668,1.7461,5.2049;-.7466,2.55,4.4657;.4863,1.8166,5.5297;-1.2038,1.9558,6.0825;-.8709,.374,4.6038;-.6909,-.4059,5.3651;-.1633,.1729,3.7741;-2.3021,.235,4.0677;-2.4166,-.7673,3.6115;-2.4393,.9686,3.245;-3.4303,.4288,5.0933;-4.3885,.4365,4.543;-3.3324,1.3999,5.6095;-3.5367,-.7057,6.123;-2.5865,-1.7851,8.1925;-3.5118,-2.3858,8.1138;-2.5046,-1.451,9.2508;-1.3827,-2.6996,7.8979;-1.2997,-3.4839,8.6806;-.4597,-2.0906,7.9684;-1.4554,-3.3712,6.5269;-1.5872,-2.593,5.7568;-2.374,-3.9833,6.4812;-.2442,-4.2365,6.1684;-.4611,-4.7757,5.226;-.1035,-5.0158,6.9411;1.0574,-3.4507,5.9942;.9304,-2.6442,5.2483;1.3776,-2.9755,6.9384;1.8819,-4.1025,5.6548;-4.3741,-1.6127,5.9147;-2.714,-.6133,7.2633;-1.8964,.1146,7.2643;-6.7721,2.3746,7.7049;-7.4625,2.7186,6.9142;-5.9234,3.0759,7.7589;-7.3155,2.4153,8.6676;-6.2623,.9609,7.4189;-7.1195,.2677,7.3453;-5.7662,.9354,6.436;-5.2884,.4257,8.4681;-5.1805,-.6656,8.3502;-5.7038,.6012,9.4852;-3.9034,1.0682,8.4418;-3.669,2.1484,7.9035;-3.2382,.6945,9.2617;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723350247725</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004773340357 0.000829314450 0.032649048484 0.008513936644</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034537774 -0.001390592 0.000389808 0.000759409 0.001241010 0.001485896 0.002196974 0.002795727 0.003850029 0.004363734 0.005356890 0.007837933 0.008123826 0.008437334 0.009402721 0.010304491 0.011373687 0.011916568 0.013860836 0.016239412 0.017087112 0.018095139 0.020347755 0.021802543 0.023644963 0.025773048 0.027904566 0.029673430 0.036476032 0.039623310 0.040585340 0.045075278 0.046620388 0.049845515 0.050052449 0.051137712 0.052426477 0.052879107 0.055102114 0.055907310 0.056501149 0.059432880 0.060119374 0.063223268 0.063535910 0.066044791 0.067649525 0.071855305 0.074012020 0.074600131 0.077273836 0.079548480 0.080599278 0.083484031 0.084335335 0.089427916 0.093787765 0.097656395 0.102462108 0.107584022 0.111911704 0.114057154 0.114558884 0.117584855 0.118131152 0.121416643 0.131847716 0.134100684 0.137421543 0.141288806 0.142358207 0.147584737 0.152771701 0.156694502 0.169302517 0.170914406 0.176569825 0.183039563 0.184438802 0.194139703 0.201932639 0.211696738 0.218736507 0.222646517 0.229702086 0.244022934 0.258192372 0.266328007 0.289400572 0.322824574 0.328124979 0.333979226 0.366174684 0.430206865 0.442640363 0.474249048 0.519687122 0.575442002 0.597183785 0.622587442 0.654535473 0.697453232 0.734897726 0.747652061 0.757039174 0.757512838 0.770680167 0.781059873 0.790873625 0.801653703 0.807422074 0.815796840 0.819033085 0.833036362 0.847914394 0.860327074 0.864459619 0.875705928 0.880581592 0.901166471 0.906340902 0.912074509 0.918784381 0.920035361 0.928897978 0.959003534 0.978968383 0.991159931 1.010673988 1.051993774 1.415616258 1.509569388</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">171</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.5817777" y3="1.75562812" z3="5.20134407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.76340457" y3="2.56027469" z3="4.46379148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.47289978" y3="1.82725396" z3="5.52591722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.21974228" y3="1.95960528" z3="6.07813708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87906225" y3="0.38417949" z3="4.59792788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69807732" y3="-0.39498486" z3="5.35841913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16870871" y3="0.18965415" z3="3.77235676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3063648" y3="0.23741118" z3="4.0629241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41735705" y3="-0.76538637" z3="3.60933195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44385147" y3="0.96759175" z3="3.24006521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43566927" y3="0.42628481" z3="5.08875329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39274427" y3="0.42623089" z3="4.54045849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33948016" y3="1.39964331" z3="5.60383434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53556841" y3="-0.70681407" z3="6.1206008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.58016108" y3="-1.78266189" z3="8.19097116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50585154" y3="-2.38271586" z3="8.11479608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49661357" y3="-1.44601413" z3="9.24822934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37825047" y3="-2.69964381" z3="7.89733749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29801116" y3="-3.48515156" z3="8.67861914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.45529795" y3="-2.09220502" z3="7.97046886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45094203" y3="-3.36908581" z3="6.52529798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.578668" y3="-2.58541316" z3="5.75412749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37495352" y3="-3.9722282" z3="6.4743607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.24480034" y3="-4.24371075" z3="6.16811428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45667051" y3="-4.77308357" z3="5.22060206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.11173371" y3="-5.03381036" z3="6.93817842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06595216" y3="-3.47025381" z3="6.01248172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95280017" y3="-2.65531541" z3="5.27308722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38167057" y3="-3.00811252" z3="6.96330525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88694815" y3="-4.12855094" z3="5.67061512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.37032467" y3="-1.616558" z3="5.91512798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70870552" y3="-0.61338413" z3="7.25918402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89532097" y3="0.11958356" z3="7.26105524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7673471" y3="2.37765334" z3="7.71424783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4605504" y3="2.72748153" z3="6.92578812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91821105" y3="3.07682877" z3="7.77041424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31077386" y3="2.4125344" z3="8.67900486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26029335" y3="0.96770521" z3="7.41717989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11806279" y3="0.27415206" z3="7.33769132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76402319" y3="0.95008712" z3="6.434129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28818929" y3="0.42309915" z3="8.46130069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17870017" y3="-0.66677432" z3="8.33333054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70328429" y3="0.58462212" z3="9.48065289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90525806" y3="1.07012874" z3="8.4411855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66989498" y3="2.14894226" z3="7.90336814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2415378" y3="0.69573888" z3="9.25977387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5818,1.7556,5.2013;-.7634,2.5603,4.4638;.4729,1.8273,5.5259;-1.2197,1.9596,6.0781;-.8791,.3842,4.5979;-.6981,-.395,5.3584;-.1687,.1897,3.7724;-2.3064,.2374,4.0629;-2.4174,-.7654,3.6093;-2.4439,.9676,3.2401;-3.4357,.4263,5.0888;-4.3927,.4262,4.5405;-3.3395,1.3996,5.6038;-3.5356,-.7068,6.1206;-2.5802,-1.7827,8.191;-3.5059,-2.3827,8.1148;-2.4966,-1.446,9.2482;-1.3783,-2.6996,7.8973;-1.298,-3.4852,8.6786;-.4553,-2.0922,7.9705;-1.4509,-3.3691,6.5253;-1.5787,-2.5854,5.7541;-2.375,-3.9722,6.4744;-.2448,-4.2437,6.1681;-.4567,-4.7731,5.2206;-.1117,-5.0338,6.9382;1.066,-3.4703,6.0125;.9528,-2.6553,5.2731;1.3817,-3.0081,6.9633;1.8869,-4.1286,5.6706;-4.3703,-1.6166,5.9151;-2.7087,-.6134,7.2592;-1.8953,.1196,7.2611;-6.7673,2.3777,7.7142;-7.4606,2.7275,6.9258;-5.9182,3.0768,7.7704;-7.3108,2.4125,8.679;-6.2603,.9677,7.4172;-7.1181,.2742,7.3377;-5.764,.9501,6.4341;-5.2882,.4231,8.4613;-5.1787,-.6668,8.3333;-5.7033,.5846,9.4807;-3.9053,1.0701,8.4412;-3.6699,2.1489,7.9034;-3.2415,.6957,9.2598;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723360669917</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003262745508 0.000726253510 0.026536892544 0.008513646984</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034541554 -0.001268542 0.000377744 0.000776677 0.001263781 0.001487092 0.002259972 0.002820429 0.003891064 0.004420620 0.005438635 0.007845981 0.008155249 0.008504558 0.009484308 0.010315782 0.011436739 0.011927439 0.013858528 0.016239863 0.017085016 0.018105267 0.020354081 0.021836734 0.023677116 0.025774550 0.027913729 0.029674249 0.036476922 0.039627188 0.040602080 0.045082229 0.046646606 0.049859405 0.050066981 0.051140504 0.052701848 0.052993327 0.055105617 0.055969983 0.056509762 0.059454315 0.060123237 0.063234409 0.063666240 0.066064632 0.067717951 0.071984654 0.074021830 0.074766682 0.077320724 0.079554730 0.080817866 0.083498528 0.084358298 0.089431783 0.093787564 0.097694403 0.102611340 0.107583437 0.112108681 0.114065701 0.114582459 0.117586558 0.118141085 0.121452534 0.131845739 0.134322959 0.137425692 0.141343171 0.142371735 0.147638023 0.152779970 0.156736537 0.169358648 0.170994978 0.176668469 0.183316180 0.184444792 0.194150171 0.201976732 0.211693691 0.218752913 0.222807274 0.229700095 0.244097204 0.258291498 0.266324432 0.289446074 0.322939738 0.328141914 0.334019124 0.366203595 0.430411741 0.442716707 0.474256605 0.519690763 0.575462478 0.597218428 0.622588174 0.654573541 0.697478460 0.734905748 0.747883351 0.757080522 0.757717603 0.770823561 0.781066940 0.790875996 0.801808961 0.807463567 0.815880182 0.819058734 0.833074809 0.848042343 0.860345658 0.864484005 0.875746722 0.880583422 0.901204739 0.906345001 0.912387900 0.919830110 0.920202945 0.929669330 0.959449663 0.979005556 0.991159505 1.010747748 1.052038575 1.415707117 1.509753654</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">172</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58750496" y3="1.76186462" z3="5.1977307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.77411012" y3="2.56980048" z3="4.46429772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4667163" y3="1.83561605" z3="5.52156172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22459375" y3="1.96176202" z3="6.07720691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88291683" y3="0.39107565" z3="4.58847257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69383773" y3="-0.39034141" z3="5.34519653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.17704944" y3="0.19991987" z3="3.75290871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.31466132" y3="0.24256741" z3="4.05727786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42574392" y3="-0.76000092" z3="3.59904153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4574495" y3="0.97636185" z3="3.23707377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44087227" y3="0.42642234" z3="5.08707677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40214896" y3="0.42709124" z3="4.54117904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34615906" y3="1.3994023" z3="5.60446838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53337724" y3="-0.71007486" z3="6.1165805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57635667" y3="-1.78104247" z3="8.18728517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.50209741" y3="-2.38214962" z3="8.11365241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.49264534" y3="-1.44188458" z3="9.24348702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.37364195" y3="-2.69666239" z3="7.89404907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29280249" y3="-3.48292039" z3="8.67565333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44953054" y3="-2.08904325" z3="7.96644977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44448672" y3="-3.36486614" z3="6.52126528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55508457" y3="-2.58291927" z3="5.75173778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37348825" y3="-3.96001759" z3="6.46465687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.24529965" y3="-4.25069468" z3="6.17460129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45724999" y3="-4.7770596" z3="5.22382379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.13361833" y3="-5.03921281" z3="6.94198483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07397388" y3="-3.48882582" z3="6.03170555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97449675" y3="-2.67102059" z3="5.29471331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38772686" y3="-3.03200206" z3="6.98656688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89098398" y3="-4.15229019" z3="5.69715201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36655591" y3="-1.62233399" z3="5.91114899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70642996" y3="-0.61396431" z3="7.25309199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89580755" y3="0.12149622" z3="7.25595965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76838915" y3="2.38008487" z3="7.72286196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46115316" y3="2.73705472" z3="6.93866306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91685487" y3="3.07549574" z3="7.78336918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31179604" y3="2.40790225" z3="8.68756731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2601517" y3="0.9718702" z3="7.41581405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11673365" y3="0.27713992" z3="7.32946613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76249294" y3="0.96142129" z3="6.43268059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28815253" y3="0.42099227" z3="8.45727974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17131523" y3="-0.6641498" z3="8.31749691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70886826" y3="0.56939668" z3="9.47777548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90572944" y3="1.06894975" z3="8.44503039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67050497" y3="2.14971651" z3="7.91001398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24020421" y3="0.69052871" z3="9.26081175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5875,1.7619,5.1977;-.7741,2.5698,4.4643;.4667,1.8356,5.5216;-1.2246,1.9618,6.0772;-.8829,.3911,4.5885;-.6938,-.3903,5.3452;-.177,.1999,3.7529;-2.3147,.2426,4.0573;-2.4257,-.76,3.599;-2.4574,.9764,3.2371;-3.4409,.4264,5.0871;-4.4021,.4271,4.5412;-3.3462,1.3994,5.6045;-3.5334,-.7101,6.1166;-2.5764,-1.781,8.1873;-3.5021,-2.3821,8.1137;-2.4926,-1.4419,9.2435;-1.3736,-2.6967,7.894;-1.2928,-3.4829,8.6757;-.4495,-2.089,7.9664;-1.4445,-3.3649,6.5213;-1.5551,-2.5829,5.7517;-2.3735,-3.96,6.4647;-.2453,-4.2507,6.1746;-.4572,-4.7771,5.2238;-.1336,-5.0392,6.942;1.074,-3.4888,6.0317;.9745,-2.671,5.2947;1.3877,-3.032,6.9866;1.891,-4.1523,5.6972;-4.3666,-1.6223,5.9111;-2.7064,-.614,7.2531;-1.8958,.1215,7.256;-6.7684,2.3801,7.7229;-7.4612,2.7371,6.9387;-5.9169,3.0755,7.7834;-7.3118,2.4079,8.6876;-6.2602,.9719,7.4158;-7.1167,.2771,7.3295;-5.7625,.9614,6.4327;-5.2882,.421,8.4573;-5.1713,-.6641,8.3175;-5.7089,.5694,9.4778;-3.9057,1.0689,8.445;-3.6705,2.1497,7.91;-3.2402,.6905,9.2608;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723354161766</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003526817930 0.000795019624 0.030207103214 0.008515144059</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034656255 -0.001778589 0.000369168 0.000777179 0.001266188 0.001487310 0.002317309 0.002841302 0.003906658 0.004597312 0.005447089 0.007864527 0.008181187 0.008635571 0.009629480 0.010314390 0.011504958 0.011987017 0.013890756 0.016262984 0.017082250 0.018209211 0.020349401 0.021850254 0.023708094 0.025777259 0.027922928 0.029674391 0.036477816 0.039680916 0.040609561 0.045122639 0.046672688 0.049858084 0.050073137 0.051161654 0.052855435 0.053787018 0.055110485 0.055980284 0.056541614 0.059528376 0.060127804 0.063241009 0.063825735 0.066067253 0.067779425 0.072156887 0.074041334 0.074895193 0.077396452 0.079589565 0.081152076 0.083506728 0.084364064 0.089484367 0.093787217 0.097766357 0.102784180 0.107584820 0.112321190 0.114083499 0.114635828 0.117590918 0.118222605 0.121458270 0.131903927 0.134546692 0.137442781 0.141428110 0.142376567 0.147765352 0.152786351 0.156748074 0.169369748 0.171057206 0.176736264 0.183509019 0.184448330 0.194164497 0.202017179 0.211783877 0.218860693 0.223079821 0.229746159 0.244114315 0.258302673 0.266470216 0.289563448 0.323021039 0.328184600 0.334039605 0.366206040 0.430724888 0.442750402 0.474267777 0.519690784 0.575496336 0.597286845 0.622593800 0.654611349 0.697481118 0.735005159 0.748091720 0.757082262 0.758002564 0.771069621 0.781067330 0.790911828 0.802131383 0.807465546 0.815907413 0.819062633 0.833141560 0.848262102 0.860562462 0.864493172 0.875761573 0.880593490 0.901360359 0.906356356 0.912479352 0.920087916 0.920751479 0.930616597 0.959503728 0.979004866 0.991163547 1.010771401 1.052139992 1.415940037 1.510032112</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">173</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59963861" y3="1.7699414" z3="5.19414237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.78682444" y3="2.57901739" z3="4.46276004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.45478377" y3="1.84589643" z3="5.51776509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23740505" y3="1.96499189" z3="6.07338014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89061898" y3="0.40031408" z3="4.58122828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.70133578" y3="-0.38448096" z3="5.33474379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.18142687" y3="0.21775649" z3="3.75357834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3197876" y3="0.24848779" z3="4.05020551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42470458" y3="-0.75149562" z3="3.58973715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46859367" y3="0.98503407" z3="3.23327933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44496257" y3="0.42331292" z3="5.08315734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40462376" y3="0.41500316" z3="4.53944307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3575516" y3="1.39618009" z3="5.59750263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53184655" y3="-0.71159593" z3="6.11423916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.57146631" y3="-1.77808703" z3="8.18605463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4965685" y3="-2.37989698" z3="8.11448521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.48588789" y3="-1.43739282" z3="9.24215284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36915102" y3="-2.69467995" z3="7.89385543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.29033507" y3="-3.47940936" z3="8.67569801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44604731" y3="-2.08743943" z3="7.96763595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44078842" y3="-3.36386977" z3="6.52186895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54878124" y3="-2.5788126" z3="5.74935802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37429447" y3="-3.95214238" z3="6.46245331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.24496192" y3="-4.25762926" z3="6.17717077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45150667" y3="-4.7762009" z3="5.2224958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.13834144" y3="-5.05531358" z3="6.94334409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08213439" y3="-3.50757768" z3="6.04909095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.99445585" y3="-2.68270962" z3="5.31768803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39275803" y3="-3.06220917" z3="7.01008696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89617219" y3="-4.17744982" z3="5.71171495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36161675" y3="-1.62690581" z3="5.91076424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70389868" y3="-0.61256275" z3="7.25027421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89596171" y3="0.12608079" z3="7.25243316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76340952" y3="2.38445722" z3="7.73268116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46031211" y3="2.74624599" z3="6.95423961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91374126" y3="3.08351794" z3="7.79509678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29868492" y3="2.40655289" z3="8.70078189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25906091" y3="0.97712758" z3="7.41301379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11731025" y3="0.28766773" z3="7.32141587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7606394" y3="0.97687797" z3="6.4311523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28865367" y3="0.41524619" z3="8.44846898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17566279" y3="-0.67285427" z3="8.29968262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70386638" y3="0.55116007" z3="9.47161023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90808323" y3="1.06678313" z3="8.44024035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6701585" y3="2.14757259" z3="7.90807455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24576265" y3="0.68594612" z3="9.25764239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5996,1.7699,5.1941;-.7868,2.579,4.4628;.4548,1.8459,5.5178;-1.2374,1.965,6.0734;-.8906,.4003,4.5812;-.7013,-.3845,5.3347;-.1814,.2178,3.7536;-2.3198,.2485,4.0502;-2.4247,-.7515,3.5897;-2.4686,.985,3.2333;-3.445,.4233,5.0832;-4.4046,.415,4.5394;-3.3576,1.3962,5.5975;-3.5318,-.7116,6.1142;-2.5715,-1.7781,8.1861;-3.4966,-2.3799,8.1145;-2.4859,-1.4374,9.2422;-1.3692,-2.6947,7.8939;-1.2903,-3.4794,8.6757;-.446,-2.0874,7.9676;-1.4408,-3.3639,6.5219;-1.5488,-2.5788,5.7494;-2.3743,-3.9521,6.4625;-.245,-4.2576,6.1772;-.4515,-4.7762,5.2225;-.1383,-5.0553,6.9433;1.0821,-3.5076,6.0491;.9945,-2.6827,5.3177;1.3928,-3.0622,7.0101;1.8962,-4.1774,5.7117;-4.3616,-1.6269,5.9108;-2.7039,-.6126,7.2503;-1.896,.1261,7.2524;-6.7634,2.3845,7.7327;-7.4603,2.7462,6.9542;-5.9137,3.0835,7.7951;-7.2987,2.4066,8.7008;-6.2591,.9771,7.413;-7.1173,.2877,7.3214;-5.7606,.9769,6.4312;-5.2887,.4152,8.4485;-5.1757,-.6729,8.2997;-5.7039,.5512,9.4716;-3.9081,1.0668,8.4402;-3.6702,2.1476,7.9081;-3.2458,.6859,9.2576;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723346671382</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003583156675 0.000869164797 0.023664907020 0.008512678476</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034664275 -0.001866738 0.000373701 0.000787007 0.001280633 0.001523501 0.002342988 0.002859706 0.003907279 0.004741704 0.005450252 0.007858782 0.008177481 0.008718900 0.009702803 0.010317690 0.011510562 0.012122466 0.013956286 0.016290974 0.017097250 0.018257901 0.020344550 0.021858637 0.023774191 0.025782441 0.027935140 0.029675582 0.036478770 0.039754725 0.040619336 0.045179846 0.046672186 0.049858163 0.050073839 0.051171105 0.052894632 0.054761700 0.055110255 0.055979206 0.056643066 0.059521017 0.060132631 0.063244851 0.063929771 0.066088030 0.067791680 0.072258422 0.074055980 0.075021131 0.077442591 0.079703523 0.081483654 0.083507887 0.084385462 0.089532199 0.093792639 0.097850724 0.102938543 0.107592899 0.112534029 0.114085877 0.114663868 0.117621776 0.118299013 0.121460366 0.132009000 0.134723226 0.137565305 0.141537602 0.142384270 0.147949044 0.152793530 0.156906326 0.169479763 0.171056018 0.176834325 0.183726404 0.184508552 0.194186184 0.202093814 0.211905653 0.218926568 0.223431054 0.229750150 0.244207496 0.258310591 0.266835974 0.289659118 0.323113938 0.328183727 0.334063124 0.366215847 0.431143999 0.442832058 0.474268482 0.519691258 0.575632944 0.597450717 0.622599777 0.654668199 0.697483766 0.735010509 0.748284057 0.757083703 0.758266117 0.771469398 0.781070473 0.791056413 0.802752331 0.807488773 0.815909237 0.819083666 0.833313270 0.848397602 0.860603345 0.864639598 0.875762986 0.880782016 0.901424634 0.906531724 0.912534419 0.920093355 0.921785949 0.931613400 0.959800856 0.979346985 0.991166964 1.010778963 1.052192824 1.415996975 1.510135642</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">174</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61197786" y3="1.78019827" z3="5.18911292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.80802894" y3="2.58639265" z3="4.45819088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4417155" y3="1.86432508" z3="5.50854042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.24760368" y3="1.97048087" z3="6.07209018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89548202" y3="0.41005575" z3="4.57776466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69898561" y3="-0.37167684" z3="5.33111648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19020343" y3="0.22795513" z3="3.7388698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.32508553" y3="0.24906312" z3="4.0500818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42783143" y3="-0.75270759" z3="3.59161402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47390791" y3="0.98170573" z3="3.23173809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45013846" y3="0.42108833" z3="5.08128776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.4124022" y3="0.41272012" z3="4.53878587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36105875" y3="1.39535403" z3="5.59882671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53151748" y3="-0.71496018" z3="6.11182336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56737865" y3="-1.77897563" z3="8.18334247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.49266349" y3="-2.38090429" z3="8.11342315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.48164257" y3="-1.43673464" z3="9.23837188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36522003" y3="-2.69557418" z3="7.89142712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2876534" y3="-3.48245615" z3="8.67224936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.44114908" y3="-2.08923341" z3="7.96749501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43283675" y3="-3.36294454" z3="6.51811614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.52702266" y3="-2.57873405" z3="5.74744825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36919341" y3="-3.94497308" z3="6.45249262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.24228544" y3="-4.26530034" z3="6.18196176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.44746393" y3="-4.78058413" z3="5.22376424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.1535821" y3="-5.062144" z3="6.9447953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09103525" y3="-3.52416497" z3="6.06542224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01513823" y3="-2.69735917" z3="5.33545904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39792955" y3="-3.08246738" z3="7.02920665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90131622" y3="-4.1980205" z3="5.73537985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36191139" y3="-1.63060051" z3="5.91108512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70146701" y3="-0.61453511" z3="7.2464548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8944887" y3="0.12529702" z3="7.2477512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76249626" y3="2.39158224" z3="7.74375657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.45935687" y3="2.76390742" z3="6.9696125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90924622" y3="3.08409453" z3="7.81007592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30018009" y3="2.40509383" z3="8.71266836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25946769" y3="0.98770634" z3="7.41047012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11817187" y3="0.29714437" z3="7.30967999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76087476" y3="0.99554159" z3="6.42741008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28911056" y3="0.41336635" z3="8.44091172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17429521" y3="-0.66861876" z3="8.27676035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70879331" y3="0.5377208" z3="9.46556743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90597067" y3="1.06052491" z3="8.4392351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66767736" y3="2.1434739" z3="7.9097118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24528081" y3="0.67933328" z3="9.25653913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.612,1.7802,5.1891;-.808,2.5864,4.4582;.4417,1.8643,5.5085;-1.2476,1.9705,6.0721;-.8955,.4101,4.5778;-.699,-.3717,5.3311;-.1902,.228,3.7389;-2.3251,.2491,4.0501;-2.4278,-.7527,3.5916;-2.4739,.9817,3.2317;-3.4501,.4211,5.0813;-4.4124,.4127,4.5388;-3.3611,1.3954,5.5988;-3.5315,-.715,6.1118;-2.5674,-1.779,8.1833;-3.4927,-2.3809,8.1134;-2.4816,-1.4367,9.2384;-1.3652,-2.6956,7.8914;-1.2877,-3.4825,8.6722;-.4411,-2.0892,7.9675;-1.4328,-3.3629,6.5181;-1.527,-2.5787,5.7474;-2.3692,-3.945,6.4525;-.2423,-4.2653,6.182;-.4475,-4.7806,5.2238;-.1536,-5.0621,6.9448;1.091,-3.5242,6.0654;1.0151,-2.6974,5.3355;1.3979,-3.0825,7.0292;1.9013,-4.198,5.7354;-4.3619,-1.6306,5.9111;-2.7015,-.6145,7.2465;-1.8945,.1253,7.2478;-6.7625,2.3916,7.7438;-7.4594,2.7639,6.9696;-5.9092,3.0841,7.8101;-7.3002,2.4051,8.7127;-6.2595,.9877,7.4105;-7.1182,.2971,7.3097;-5.7609,.9955,6.4274;-5.2891,.4134,8.4409;-5.1743,-.6686,8.2768;-5.7088,.5377,9.4656;-3.906,1.0605,8.4392;-3.6677,2.1435,7.9097;-3.2453,.6793,9.2565;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723347538873</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003576887029 0.000867047408 0.023953707029 0.008513087598</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034789235 -0.001598789 0.000375955 0.000805944 0.001307133 0.001575069 0.002376898 0.002867421 0.003913110 0.004844100 0.005475466 0.007859280 0.008177839 0.008783358 0.009698063 0.010313950 0.011509138 0.012138147 0.013966607 0.016290971 0.017105916 0.018355215 0.020373035 0.021879327 0.023794581 0.025802607 0.027938251 0.029681020 0.036480194 0.039783128 0.040618224 0.045175048 0.046672333 0.049859602 0.050074341 0.051177390 0.052897035 0.055090840 0.055640329 0.056010466 0.056870449 0.059522664 0.060214515 0.063246541 0.063927205 0.066132300 0.067794695 0.072312021 0.074070916 0.075060785 0.077442418 0.080010594 0.081651001 0.083514813 0.084414201 0.089601886 0.093800980 0.097900366 0.103037395 0.107612850 0.112709549 0.114094005 0.114672140 0.117622105 0.118303682 0.121461687 0.132097924 0.134808585 0.137570030 0.141647928 0.142383565 0.148087715 0.152815074 0.157155432 0.169742489 0.171083074 0.177008614 0.183800117 0.184725223 0.194177994 0.202153850 0.212157389 0.218940613 0.223441083 0.229764817 0.244262638 0.258380060 0.267189760 0.289878001 0.323136358 0.328188275 0.334083470 0.366289085 0.431446542 0.442837104 0.474268682 0.519779460 0.575836359 0.597674908 0.622622434 0.654671167 0.697492773 0.735044974 0.748324407 0.757084415 0.758340849 0.771937606 0.781076429 0.791219658 0.803302853 0.807525532 0.815913259 0.819084958 0.833531993 0.848399718 0.860832782 0.864644084 0.875764891 0.881266393 0.901549378 0.906740208 0.912735116 0.920176884 0.922035879 0.932629404 0.960426286 0.979342665 0.991173174 1.010827868 1.052303735 1.416289174 1.510216945</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">175</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62026376" y3="1.7874106" z3="5.18674295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.82070046" y3="2.6001832" z3="4.46097424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43638382" y3="1.87025125" z3="5.50510668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25533762" y3="1.97288422" z3="6.06953431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90157275" y3="0.4169289" z3="4.56772419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.7005846" y3="-0.36834056" z3="5.31803368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19454612" y3="0.2441271" z3="3.73606355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3330928" y3="0.25498233" z3="4.04232002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43542179" y3="-0.74615749" z3="3.57785686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49186778" y3="0.99307881" z3="3.22791036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45534505" y3="0.42031272" z3="5.08144866">
                           <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="-3.37306546" y3="1.39258547" z3="5.59800655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53083774" y3="-0.71757331" z3="6.1105897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56393501" y3="-1.77873426" z3="8.18218163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.47775613" y3="-1.43494093" z3="9.23695476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36026595" y3="-2.69356018" z3="7.89172598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.28215668" y3="-3.479021" z3="8.67380442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43665016" y3="-2.08603423" z3="7.96688173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42728653" y3="-3.36215128" z3="6.51898856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.51684672" y3="-2.57696283" z3="5.74587284">
                           <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="-0.2402742" y3="-4.27133005" z3="6.18808926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.4414153" y3="-4.78415794" z3="5.22885955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.1583301" y3="-5.07142484" z3="6.95201538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09936963" y3="-3.54031803" z3="6.0818746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.03417137" y3="-2.71089712" z3="5.35413585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40405716" y3="-3.10456093" z3="7.04924764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90778252" y3="-4.21980752" z3="5.75216154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35903021" y3="-1.63538514" z3="5.91084913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69983901" y3="-0.6155448" z3="7.24418364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89339064" y3="0.1240409" z3="7.24366445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75758043" y3="2.39728583" z3="7.75501906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.45794408" y3="2.77658221" z3="6.98748948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90429839" y3="3.09037491" z3="7.82649983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28877357" y3="2.40204387" z3="8.7254576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25934364" y3="0.9953544" z3="7.40611797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12045157" y3="0.31099563" z3="7.30091844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76096641" y3="1.01418671" z3="6.4239028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29061795" y3="0.40735781" z3="8.42823988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1819735" y3="-0.6759621" z3="8.25280664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70459293" y3="0.5210089" z3="9.45498694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90786922" y3="1.05522799" z3="8.43077732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66655205" y3="2.1384111" z3="7.9041779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25072585" y3="0.67150841" z3="9.2510851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6203,1.7874,5.1867;-.8207,2.6002,4.461;.4364,1.8703,5.5051;-1.2553,1.9729,6.0695;-.9016,.4169,4.5677;-.7006,-.3683,5.318;-.1945,.2441,3.7361;-2.3331,.255,4.0423;-2.4354,-.7462,3.5779;-2.4919,.9931,3.2279;-3.4553,.4203,5.0814;-4.4186,.4073,4.5417;-3.3731,1.3926,5.598;-3.5308,-.7176,6.1106;-2.5639,-1.7787,8.1822;-3.4883,-2.3824,8.1139;-2.4778,-1.4349,9.237;-1.3603,-2.6936,7.8917;-1.2822,-3.479,8.6738;-.4367,-2.086,7.9669;-1.4273,-3.3622,6.519;-1.5168,-2.577,5.7459;-2.3673,-3.9387,6.451;-.2403,-4.2713,6.1881;-.4414,-4.7842,5.2289;-.1583,-5.0714,6.952;1.0994,-3.5403,6.0819;1.0342,-2.7109,5.3541;1.4041,-3.1046,7.0492;1.9078,-4.2198,5.7522;-4.359,-1.6354,5.9108;-2.6998,-.6155,7.2442;-1.8934,.124,7.2437;-6.7576,2.3973,7.755;-7.4579,2.7766,6.9875;-5.9043,3.0904,7.8265;-7.2888,2.402,8.7255;-6.2593,.9954,7.4061;-7.1205,.311,7.3009;-5.761,1.0142,6.4239;-5.2906,.4074,8.4282;-5.182,-.676,8.2528;-5.7046,.521,9.455;-3.9079,1.0552,8.4308;-3.6666,2.1384,7.9042;-3.2507,.6715,9.2511;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723341355888</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002575200037 0.000754373154 0.024844315737 0.008515148150</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034657412 -0.001543304 0.000375940 0.000843546 0.001312236 0.001624105 0.002612792 0.002899480 0.003957786 0.004896387 0.005489635 0.007863604 0.008181534 0.008809777 0.009715289 0.010336152 0.011508507 0.012164073 0.013966781 0.016290258 0.017125562 0.018360362 0.020401776 0.021902747 0.023854248 0.025842771 0.027939381 0.029687587 0.036480031 0.039780475 0.040618033 0.045186439 0.046682210 0.049860921 0.050074346 0.051175791 0.052897244 0.055106313 0.055881543 0.056208984 0.057286395 0.059544500 0.060580652 0.063250974 0.063943523 0.066162795 0.067797156 0.072311114 0.074076268 0.075072218 0.077464949 0.080393290 0.081735542 0.083522878 0.084426195 0.089609419 0.093807682 0.097935418 0.103081404 0.107671789 0.112803724 0.114101846 0.114675851 0.117629255 0.118347059 0.121470387 0.132146969 0.134820400 0.137576549 0.141718713 0.142384863 0.148146156 0.152839553 0.157342355 0.169900780 0.171156726 0.177318932 0.183824695 0.184988300 0.194264588 0.202207754 0.212167079 0.218959605 0.223450100 0.229767454 0.244416353 0.258440713 0.267395279 0.289916027 0.323146571 0.328214272 0.334107121 0.366313266 0.431509503 0.442843668 0.474270408 0.520036628 0.576245061 0.597740210 0.622671983 0.654672867 0.697515675 0.735079810 0.748328755 0.757105674 0.758342117 0.772477824 0.781161388 0.791332980 0.803637668 0.807639458 0.815939716 0.819088504 0.833694745 0.848652020 0.860838944 0.864768195 0.875766529 0.881890397 0.901593449 0.907055537 0.913232124 0.920186437 0.922188604 0.933057717 0.960537366 0.979643099 0.991234514 1.010839659 1.052355590 1.416381806 1.510265783</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">176</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63645754" y3="1.79989627" z3="5.18358896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.84515545" y3="2.60628266" z3="4.45686492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41734592" y3="1.89509556" z3="5.49750436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26900687" y3="1.97942289" z3="6.07121986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90806883" y3="0.42939903" z3="4.56792033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69925371" y3="-0.35477303" z3="5.31632681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.20429964" y3="0.25857261" z3="3.72625497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.33710623" y3="0.25486897" z3="4.04444944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42676786" y3="-0.74499539" z3="3.58639838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49678173" y3="0.98730776" z3="3.22769034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.46020432" y3="0.41370955" z3="5.07864421">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56073424" y3="-1.78140127" z3="8.18020228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.47423768" y3="-1.43697222" z3="9.23466253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35633079" y3="-2.69542683" z3="7.89003783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43366216" y3="-2.08776014" z3="7.96767466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42077019" y3="-3.36453543" z3="6.51767299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.50321868" y3="-2.58002635" z3="5.74415179">
                           <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="-0.23609838" y3="-4.27891865" z3="6.1920732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.43491343" y3="-4.78958087" z3="5.23052389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.16302051" y3="-5.0799768" z3="6.95481944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40759516" y3="-3.12001417" z3="7.06345857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91327526" y3="-4.23599306" z3="5.76947947">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36358597" y3="-1.63826288" z3="5.91493682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69991014" y3="-0.61807526" z3="7.24206158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89185769" y3="0.12072009" z3="7.23803039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.75402056" y3="2.40837603" z3="7.76433805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.45319413" y3="2.79921996" z3="7.00223106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.89746544" y3="3.09687494" z3="7.83978461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28502937" y3="2.40616885" z3="8.73683463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25935912" y3="1.00727922" z3="7.40180244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.1225235" y3="0.32512812" z3="7.28748406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76224352" y3="1.03379882" z3="6.4187056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29051449" y3="0.40519521" z3="8.41906421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18610512" y3="-0.67631441" z3="8.23057385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70597638" y3="0.51069173" z3="9.4463858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90248062" y3="1.04388908" z3="8.42558468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6579921" y3="2.12961961" z3="7.90226154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25039829" y3="0.66006112" z3="9.24911387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6365,1.7999,5.1836;-.8452,2.6063,4.4569;.4173,1.8951,5.4975;-1.269,1.9794,6.0712;-.9081,.4294,4.5679;-.6993,-.3548,5.3163;-.2043,.2586,3.7263;-2.3371,.2549,4.0444;-2.4268,-.745,3.5864;-2.4968,.9873,3.2277;-3.4602,.4137,5.0786;-4.4219,.3967,4.5386;-3.3784,1.3875,5.5968;-3.533,-.7218,6.1094;-2.5607,-1.7814,8.1802;-3.4844,-2.386,8.1131;-2.4742,-1.437,9.2347;-1.3563,-2.6954,7.89;-1.2798,-3.4806,8.672;-.4337,-2.0878,7.9677;-1.4208,-3.3645,6.5177;-1.5032,-2.58,5.7442;-2.3625,-3.9377,6.4462;-.2361,-4.2789,6.1921;-.4349,-4.7896,5.2305;-.163,-5.08,6.9548;1.107,-3.5535,6.0942;1.0494,-2.7226,5.3667;1.4076,-3.12,7.0635;1.9133,-4.236,5.7695;-4.3636,-1.6383,5.9149;-2.6999,-.6181,7.2421;-1.8919,.1207,7.238;-6.754,2.4084,7.7643;-7.4532,2.7992,7.0022;-5.8975,3.0969,7.8398;-7.285,2.4062,8.7368;-6.2594,1.0073,7.4018;-7.1225,.3251,7.2875;-5.7622,1.0338,6.4187;-5.2905,.4052,8.4191;-5.1861,-.6763,8.2306;-5.706,.5107,9.4464;-3.9025,1.0439,8.4256;-3.658,2.1296,7.9023;-3.2504,.6601,9.2491;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723329248490</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003595681604 0.000792569568 0.027675683645 0.008510858430</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034604153 -0.001584438 0.000378828 0.000846192 0.001313045 0.001621641 0.002626498 0.002900260 0.004010442 0.004910534 0.005500014 0.007959980 0.008179547 0.008828516 0.009730645 0.010452429 0.011512935 0.012175831 0.014012369 0.016289859 0.017120423 0.018383348 0.020488286 0.021911148 0.023913455 0.025899901 0.027939049 0.029697067 0.036480175 0.039783291 0.040619214 0.045274868 0.046696356 0.049873413 0.050091435 0.051179216 0.052914823 0.055171430 0.055919110 0.056445795 0.057692325 0.059554733 0.061347417 0.063273324 0.064110555 0.066182608 0.067819269 0.072315973 0.074085826 0.075079377 0.077556129 0.080692601 0.081798208 0.083526350 0.084449811 0.089639390 0.093819883 0.097971735 0.103097152 0.107766297 0.112821737 0.114122575 0.114724278 0.117637196 0.118536849 0.121470179 0.132201684 0.134820476 0.137585422 0.141745663 0.142387753 0.148157810 0.152897386 0.157390507 0.169938483 0.171208897 0.177729267 0.183824834 0.185175457 0.194260415 0.202212196 0.212173182 0.219083605 0.223656045 0.229779679 0.244458381 0.258526906 0.267461539 0.289977765 0.323148240 0.328214182 0.334126398 0.366338910 0.431510619 0.442871674 0.474279925 0.520481370 0.576706581 0.597757988 0.622792324 0.654716073 0.697567170 0.735107367 0.748339946 0.757115948 0.758462872 0.772900847 0.781315479 0.791344101 0.803712340 0.807855933 0.815999200 0.819096500 0.833756694 0.849337120 0.860899920 0.864788165 0.875767968 0.882348377 0.901655318 0.907075379 0.914258822 0.920199323 0.922193551 0.933163192 0.960542091 0.979653026 0.991281309 1.010856028 1.052517237 1.416739929 1.510347017</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">177</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64894878" y3="1.81078343" z3="5.1806393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.86939342" y3="2.61845679" z3="4.45617106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4091847" y3="1.91226505" z3="5.48760327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27860692" y3="1.98578057" z3="6.07043361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91227505" y3="0.43705011" z3="4.56409699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69853923" y3="-0.34443957" z3="5.31353129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2066949" y3="0.27416086" z3="3.72846077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.34255673" y3="0.25639361" z3="4.04320544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43906883" y3="-0.74839398" z3="3.57914227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.50967149" y3="0.99074732" z3="3.22782605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.46493895" y3="0.41356287" z3="5.08274336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.43118723" y3="0.3967006" z3="4.54522268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38674351" y3="1.38570798" z3="5.60212239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53269912" y3="-0.7252" z3="6.11128785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55585225" y3="-1.7830318" z3="8.18131057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47898157" y3="-2.3885382" z3="8.11623646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46847602" y3="-1.43681254" z3="9.23473212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35109438" y3="-2.69621161" z3="7.89118137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.27399797" y3="-3.48281576" z3="8.67241146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42788118" y3="-2.08853926" z3="7.96892225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41386613" y3="-3.36432262" z3="6.51799448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.48899002" y3="-2.57910285" z3="5.74451124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.35802921" y3="-3.93225503" z3="6.44320582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.23331717" y3="-4.28569251" z3="6.19662871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.43082398" y3="-4.79395139" z3="5.23366987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.16963751" y3="-5.0875736" z3="6.95857904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.11504366" y3="-3.56933947" z3="6.10550691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.06711369" y3="-2.73745294" z3="5.37916042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41502363" y3="-3.13929738" z3="7.07708631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91841777" y3="-4.25709045" z3="5.78319221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36285955" y3="-1.64239097" z3="5.91870503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69663847" y3="-0.62140778" z3="7.24241195">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8889258" y3="0.11704523" z3="7.23555396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.74595888" y3="2.41450711" z3="7.77317353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4471119" y3="2.81400488" z3="7.01566226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.88791559" y3="3.10051456" z3="7.8535854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27436785" y3="2.40305428" z3="8.74559524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25893867" y3="1.01718641" z3="7.3955916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12556004" y3="0.34131856" z3="7.2779542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76066813" y3="1.05284945" z3="6.41261964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29354245" y3="0.39942871" z3="8.4036683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.19734518" y3="-0.67920964" z3="8.20289816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.7055843" y3="0.49794194" z3="9.43305049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90519513" y3="1.03756527" z3="8.41473951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65770365" y3="2.12266575" z3="7.8932066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25816513" y3="0.65383424" z3="9.24265679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6489,1.8108,5.1806;-.8694,2.6185,4.4562;.4092,1.9123,5.4876;-1.2786,1.9858,6.0704;-.9123,.4371,4.5641;-.6985,-.3444,5.3135;-.2067,.2742,3.7285;-2.3426,.2564,4.0432;-2.4391,-.7484,3.5791;-2.5097,.9907,3.2278;-3.4649,.4136,5.0827;-4.4312,.3967,4.5452;-3.3867,1.3857,5.6021;-3.5327,-.7252,6.1113;-2.5559,-1.783,8.1813;-3.479,-2.3885,8.1162;-2.4685,-1.4368,9.2347;-1.3511,-2.6962,7.8912;-1.274,-3.4828,8.6724;-.4279,-2.0885,7.9689;-1.4139,-3.3643,6.518;-1.489,-2.5791,5.7445;-2.358,-3.9323,6.4432;-.2333,-4.2857,6.1966;-.4308,-4.794,5.2337;-.1696,-5.0876,6.9586;1.115,-3.5693,6.1055;1.0671,-2.7375,5.3792;1.415,-3.1393,7.0771;1.9184,-4.2571,5.7832;-4.3629,-1.6424,5.9187;-2.6966,-.6214,7.2424;-1.8889,.117,7.2356;-6.746,2.4145,7.7732;-7.4471,2.814,7.0157;-5.8879,3.1005,7.8536;-7.2744,2.4031,8.7456;-6.2589,1.0172,7.3956;-7.1256,.3413,7.278;-5.7607,1.0528,6.4126;-5.2935,.3994,8.4037;-5.1973,-.6792,8.2029;-5.7056,.4979,9.4331;-3.9052,1.0376,8.4147;-3.6577,2.1227,7.8932;-3.2582,.6538,9.2427;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723312366995</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003371385538 0.000870970392 0.022593368179 0.008516497817</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034561242 -0.002047257 0.000381249 0.000846923 0.001315750 0.001655456 0.002675218 0.002901275 0.004044619 0.004910996 0.005501266 0.008128717 0.008258696 0.008841958 0.009729096 0.010627342 0.011543825 0.012190872 0.014109030 0.016290640 0.017119195 0.018403674 0.020484859 0.021912291 0.023979435 0.025953055 0.027938726 0.029694610 0.036483726 0.039782760 0.040621630 0.045412182 0.046723534 0.049915650 0.050105582 0.051198676 0.052949634 0.055253640 0.055931367 0.056616633 0.057948110 0.059574133 0.062257559 0.063333350 0.064469389 0.066227021 0.067841899 0.072335579 0.074104231 0.075092408 0.077704837 0.080748431 0.081834278 0.083528021 0.084582404 0.089697942 0.093847817 0.098035927 0.103106873 0.107887909 0.112822965 0.114143602 0.114841060 0.117648537 0.118691928 0.121486951 0.132238727 0.134873598 0.137596999 0.141745200 0.142394616 0.148158653 0.152920740 0.157399167 0.169946191 0.171207192 0.178054272 0.183829530 0.185224460 0.194330193 0.202213787 0.212226222 0.219316888 0.223810520 0.229806315 0.244533688 0.258538991 0.267475433 0.290016956 0.323152286 0.328241308 0.334152135 0.366820973 0.431612567 0.442896992 0.474319840 0.520963552 0.577312415 0.597769634 0.622943961 0.654793035 0.697688891 0.735191091 0.748350608 0.757119067 0.758741914 0.773255140 0.781523415 0.791373151 0.803720568 0.808432796 0.816264378 0.819113265 0.833755836 0.849898556 0.860904776 0.864841504 0.875769893 0.882474429 0.901691599 0.907078857 0.915203925 0.920324803 0.922194914 0.933166962 0.960670075 0.979658895 0.991398923 1.011042473 1.052532494 1.417051794 1.510472087</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">178</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66305979" y3="1.82390023" z3="5.18192755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.89006589" y3="2.63326488" z3="4.46081897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.39233288" y3="1.93140307" z3="5.49015911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.29318701" y3="1.99090688" z3="6.07153485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91887524" y3="0.45024236" z3="4.56135909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69525245" y3="-0.33429197" z3="5.30675384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.21518555" y3="0.29111501" z3="3.71860499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.34800081" y3="0.25780663" z3="4.04166833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42350225" y3="-0.74219791" z3="3.58422156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.52091297" y3="0.98890805" z3="3.22537633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.46981434" y3="0.4034764" z3="5.08025291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.43128554" y3="0.37699745" z3="4.54248929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39664049" y3="1.37657462" z3="5.59914086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53236757" y3="-0.7315531" z3="6.11178978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55235862" y3="-1.78385148" z3="8.18234867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4745737" y3="-2.39109346" z3="8.12050906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46272788" y3="-1.43685745" z3="9.23565846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34608699" y3="-2.69503322" z3="7.89049346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26765238" y3="-3.48011306" z3="8.67278541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42349982" y3="-2.08628731" z3="7.96705437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40945229" y3="-3.36466255" z3="6.51802363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.47947327" y3="-2.57961635" z3="5.74303215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.35681815" y3="-3.92794433" z3="6.44190836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.23281546" y3="-4.29206894" z3="6.20137808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.42955712" y3="-4.80111519" z3="5.23908341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.1747961" y3="-5.09365213" z3="6.96517122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.11998666" y3="-3.5830044" z3="6.11399118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.07903886" y3="-2.75230516" z3="5.38564449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41773892" y3="-3.15271761" z3="7.0853801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92074958" y3="-4.27540867" z3="5.7961634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.36266879" y3="-1.64943358" z3="5.92503541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6986984" y3="-0.62103423" z3="7.24343382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88724404" y3="0.11330884" z3="7.23171829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.74165627" y3="2.4247454" z3="7.78095726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.44077347" y3="2.83614708" z3="7.02947723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.87903639" y3="3.1041158" z3="7.86859994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26978619" y3="2.40584962" z3="8.75446936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25863674" y3="1.02738777" z3="7.38880963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12770122" y3="0.35469498" z3="7.26237111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76503609" y3="1.07151548" z3="6.40615869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29278537" y3="0.3969618" z3="8.3924629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.20127278" y3="-0.68267029" z3="8.1803048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.7054866" y3="0.48785736" z3="9.42128197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89835084" y3="1.02442191" z3="8.40719932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6478546" y3="2.11331573" z3="7.88927825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25886624" y3="0.64245126" z3="9.24160738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6631,1.8239,5.1819;-.8901,2.6333,4.4608;.3923,1.9314,5.4902;-1.2932,1.9909,6.0715;-.9189,.4502,4.5614;-.6953,-.3343,5.3068;-.2152,.2911,3.7186;-2.348,.2578,4.0417;-2.4235,-.7422,3.5842;-2.5209,.9889,3.2254;-3.4698,.4035,5.0803;-4.4313,.377,4.5425;-3.3966,1.3766,5.5991;-3.5324,-.7316,6.1118;-2.5524,-1.7839,8.1823;-3.4746,-2.3911,8.1205;-2.4627,-1.4369,9.2357;-1.3461,-2.695,7.8905;-1.2677,-3.4801,8.6728;-.4235,-2.0863,7.9671;-1.4095,-3.3647,6.518;-1.4795,-2.5796,5.743;-2.3568,-3.9279,6.4419;-.2328,-4.2921,6.2014;-.4296,-4.8011,5.2391;-.1748,-5.0937,6.9652;1.12,-3.583,6.114;1.079,-2.7523,5.3856;1.4177,-3.1527,7.0854;1.9207,-4.2754,5.7962;-4.3627,-1.6494,5.925;-2.6987,-.621,7.2434;-1.8872,.1133,7.2317;-6.7417,2.4247,7.781;-7.4408,2.8361,7.0295;-5.879,3.1041,7.8686;-7.2698,2.4058,8.7545;-6.2586,1.0274,7.3888;-7.1277,.3547,7.2624;-5.765,1.0715,6.4062;-5.2928,.397,8.3925;-5.2013,-.6827,8.1803;-5.7055,.4879,9.4213;-3.8984,1.0244,8.4072;-3.6479,2.1133,7.8893;-3.2589,.6425,9.2416;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723292602021</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003453981024 0.000954962910 0.028329365823 0.008508756411</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034602527 -0.002079843 0.000395927 0.000853296 0.001337462 0.001663642 0.002646647 0.002904376 0.004037386 0.004913496 0.005539348 0.008148315 0.008489079 0.008879120 0.009750046 0.010690270 0.011580880 0.012215886 0.014236512 0.016299019 0.017122516 0.018430837 0.020489866 0.021957509 0.023996531 0.025967434 0.027938521 0.029703488 0.036488986 0.039795774 0.040622393 0.045554460 0.046748486 0.049955764 0.050128998 0.051224326 0.052997921 0.055281202 0.055943334 0.056777580 0.058080879 0.059578380 0.062745407 0.063407282 0.065076952 0.066397376 0.067884663 0.072350517 0.074142342 0.075111174 0.077767454 0.080762007 0.081847225 0.083535030 0.084739443 0.089759669 0.093927545 0.098137467 0.103127697 0.107983800 0.112853721 0.114179674 0.115039111 0.117718682 0.118723468 0.121573189 0.132284745 0.135039685 0.137600771 0.141754297 0.142407684 0.148168488 0.152926911 0.157417650 0.169979685 0.171230805 0.178305654 0.183829533 0.185220636 0.194328250 0.202218795 0.212226504 0.219574159 0.223950913 0.229871862 0.244549371 0.258541159 0.267476928 0.290041421 0.323154478 0.328401162 0.334174262 0.367995684 0.431674756 0.442976568 0.474349071 0.521287926 0.577757319 0.597773560 0.623095842 0.654893379 0.697861474 0.735247248 0.748360985 0.757124534 0.759106391 0.773516062 0.781623412 0.791551295 0.803726674 0.809426183 0.816730284 0.819194668 0.833808856 0.850080041 0.860904529 0.864860971 0.875771535 0.882476991 0.901715937 0.907386092 0.916046091 0.920684569 0.922199641 0.933346844 0.960830397 0.979809383 0.991611979 1.011198229 1.052539859 1.417538497 1.510722378</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">179</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.67988741" y3="1.83673517" z3="5.18205578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.91839526" y3="2.63940864" z3="4.46011293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.37690691" y3="1.95896056" z3="5.48267997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.30628916" y3="1.99857371" z3="6.07918002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91966147" y3="0.46061102" z3="4.56410489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68964269" y3="-0.31942339" z3="5.31027804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.21444143" y3="0.31202506" z3="3.72379037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.34652811" y3="0.25617643" z3="4.04435958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42710978" y3="-0.75059131" z3="3.5821179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.52361761" y3="0.98578101" z3="3.22759286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.47142876" y3="0.40012386" z3="5.08049375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.43762674" y3="0.37221384" z3="4.54336446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.40237741" y3="1.37375509" z3="5.59991469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.53102887" y3="-0.73474291" z3="6.11249864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54431261" y3="-1.78164784" z3="8.18478784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46675637" y3="-2.38904453" z3="8.12818178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4509189" y3="-1.43109537" z3="9.23611859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33970688" y3="-2.6934138" z3="7.89113113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26095637" y3="-3.4782041" z3="8.67331499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41693071" y3="-2.08525131" z3="7.96626996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40567004" y3="-3.36412293" z3="6.51945058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.46863284" y3="-2.58035584" z3="5.74318261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.35639159" y3="-3.92129491" z3="6.44266262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.23433561" y3="-4.30005764" z3="6.20480275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.43325875" y3="-4.80727871" z3="5.24147325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.18360131" y3="-5.10210881" z3="6.96833439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.12293535" y3="-3.60010924" z3="6.11976943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.08869833" y3="-2.76866016" z3="5.39115411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42232577" y3="-3.17189727" z3="7.09223513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.92003273" y3="-4.29810103" z3="5.80311954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3605326" y3="-1.65376861" z3="5.92978675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69322873" y3="-0.62263975" z3="7.24399128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88344927" y3="0.11409702" z3="7.22759544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.73480957" y3="2.42901149" z3="7.78864662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.43420013" y3="2.85027125" z3="7.04205915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.8708009" y3="3.10665533" z3="7.88012967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26047561" y3="2.40217372" z3="8.76290715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25923229" y3="1.03477192" z3="7.38289242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.13118916" y3="0.36770382" z3="7.25317288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76294493" y3="1.08636273" z3="6.3985909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2954123" y3="0.39016213" z3="8.37769528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21063161" y3="-0.68589042" z3="8.15363893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70493867" y3="0.47439339" z3="9.40822212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90040771" y3="1.01785317" z3="8.39579756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.64734033" y3="2.10534661" z3="7.87877718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26576743" y3="0.63698914" z3="9.23545235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6799,1.8367,5.1821;-.9184,2.6394,4.4601;.3769,1.959,5.4827;-1.3063,1.9986,6.0792;-.9197,.4606,4.5641;-.6896,-.3194,5.3103;-.2144,.312,3.7238;-2.3465,.2562,4.0444;-2.4271,-.7506,3.5821;-2.5236,.9858,3.2276;-3.4714,.4001,5.0805;-4.4376,.3722,4.5434;-3.4024,1.3738,5.5999;-3.531,-.7347,6.1125;-2.5443,-1.7816,8.1848;-3.4668,-2.389,8.1282;-2.4509,-1.4311,9.2361;-1.3397,-2.6934,7.8911;-1.261,-3.4782,8.6733;-.4169,-2.0853,7.9663;-1.4057,-3.3641,6.5195;-1.4686,-2.5804,5.7432;-2.3564,-3.9213,6.4427;-.2343,-4.3001,6.2048;-.4333,-4.8073,5.2415;-.1836,-5.1021,6.9683;1.1229,-3.6001,6.1198;1.0887,-2.7687,5.3912;1.4223,-3.1719,7.0922;1.92,-4.2981,5.8031;-4.3605,-1.6538,5.9298;-2.6932,-.6226,7.244;-1.8834,.1141,7.2276;-6.7348,2.429,7.7886;-7.4342,2.8503,7.0421;-5.8708,3.1067,7.8801;-7.2605,2.4022,8.7629;-6.2592,1.0348,7.3829;-7.1312,.3677,7.2532;-5.7629,1.0864,6.3986;-5.2954,.3902,8.3777;-5.2106,-.6859,8.1536;-5.7049,.4744,9.4082;-3.9004,1.0179,8.3958;-3.6473,2.1053,7.8788;-3.2658,.637,9.2355;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723282990348</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003682651765 0.000942999685 0.027730138352 0.008508989677</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034617691 -0.001787362 0.000412965 0.000850999 0.001347655 0.001677040 0.002636742 0.002906133 0.004053289 0.004923311 0.005535475 0.008154573 0.008602012 0.008917008 0.009785026 0.010697593 0.011625708 0.012221390 0.014272654 0.016299859 0.017126492 0.018454173 0.020485995 0.022034769 0.023998745 0.025978174 0.027938179 0.029719325 0.036489843 0.039863801 0.040630096 0.045749201 0.046769477 0.049985512 0.050132404 0.051257909 0.053037800 0.055305805 0.055964917 0.056873445 0.058135333 0.059605921 0.062874380 0.063428788 0.065362067 0.066687902 0.067903653 0.072369013 0.074159011 0.075127743 0.077784579 0.080932537 0.081850777 0.083535478 0.084808160 0.089787275 0.094045734 0.098202079 0.103166186 0.108002753 0.112922119 0.114221063 0.115246870 0.117814073 0.118746445 0.121654593 0.132290273 0.135286668 0.137598140 0.141802061 0.142450015 0.148167366 0.152946878 0.157448039 0.169990377 0.171273869 0.178326652 0.183830395 0.185275179 0.194344945 0.202220894 0.212228365 0.219844973 0.223989652 0.229893087 0.244600697 0.258545848 0.267477746 0.290076584 0.323175993 0.328563433 0.334206355 0.369299456 0.431695087 0.443016327 0.474386711 0.521445380 0.578039223 0.597800502 0.623201669 0.654971001 0.698126202 0.735251941 0.748361667 0.757127631 0.759374480 0.773674761 0.781662241 0.791942834 0.803730559 0.810610642 0.817352731 0.819320345 0.833981661 0.850077697 0.860930551 0.864860739 0.875773909 0.882667584 0.901726540 0.907813360 0.916447692 0.920880638 0.922416063 0.933472280 0.960848752 0.979998605 0.991837493 1.011295686 1.052629434 1.418234263 1.511078194</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">180</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.69176289" y3="1.85090925" z3="5.18587924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.9381434" y3="2.65483793" z3="4.46452234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.36348993" y3="1.98028458" z3="5.48834112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32307716" y3="2.0057946" z3="6.07486058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.92217216" y3="0.47179674" z3="4.56658265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68678033" y3="-0.30799538" z3="5.31272144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.21396456" y3="0.3257061" z3="3.7279356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.34727974" y3="0.25481021" z3="4.04528072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40993939" y3="-0.74969917" z3="3.59204507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.52895775" y3="0.97969674" z3="3.22553297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.47376081" y3="0.39222078" z3="5.08120111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.43482337" y3="0.35480263" z3="4.54193266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.41259872" y3="1.36683067" z3="5.59857734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52672508" y3="-0.73955907" z3="6.11641651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53638899" y3="-1.77646891" z3="8.19076416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45808793" y3="-2.38545414" z3="8.14261918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43540156" y3="-1.42436438" z3="9.24093483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33243922" y3="-2.68827722" z3="7.89000945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2497908" y3="-3.47390463" z3="8.67194061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40816717" y3="-2.08106898" z3="7.96064053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.40346104" y3="-3.3592442" z3="6.51846749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.45883709" y3="-2.57482149" z3="5.74186822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.3589879" y3="-3.90772142" z3="6.44155555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.24090483" y3="-4.30609385" z3="6.20588704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.44397523" y3="-4.81376865" z3="5.24418417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.19843532" y3="-5.10667316" z3="6.97093257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.12344117" y3="-3.6192358" z3="6.11952406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.09878391" y3="-2.79067124" z3="5.38829791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42633799" y3="-3.19057849" z3="7.09041704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.91320665" y3="-4.32583117" z3="5.80639664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35204218" y3="-1.6626505" z3="5.93730774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6956027" y3="-0.61563204" z3="7.24980226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88274191" y3="0.11651139" z3="7.22815022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.73215232" y3="2.4316893" z3="7.79257421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.43056296" y3="2.86068365" z3="7.04964748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.86556181" y3="3.10474077" z3="7.89032416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25894032" y3="2.39790846" z3="8.76629984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25846402" y3="1.04005128" z3="7.37525739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.13219978" y3="0.37524708" z3="7.23997461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76529943" y3="1.09990065" z3="6.39345591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29588656" y3="0.38665228" z3="8.36608671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21414292" y3="-0.68891132" z3="8.13371234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70773567" y3="0.46407674" z3="9.396298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89742258" y3="1.00839538" z3="8.38657626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.64454018" y3="2.10002015" z3="7.87133989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27107066" y3="0.63551408" z3="9.23481244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6918,1.8509,5.1859;-.9381,2.6548,4.4645;.3635,1.9803,5.4883;-1.3231,2.0058,6.0749;-.9222,.4718,4.5666;-.6868,-.308,5.3127;-.214,.3257,3.7279;-2.3473,.2548,4.0453;-2.4099,-.7497,3.592;-2.529,.9797,3.2255;-3.4738,.3922,5.0812;-4.4348,.3548,4.5419;-3.4126,1.3668,5.5986;-3.5267,-.7396,6.1164;-2.5364,-1.7765,8.1908;-3.4581,-2.3855,8.1426;-2.4354,-1.4244,9.2409;-1.3324,-2.6883,7.89;-1.2498,-3.4739,8.6719;-.4082,-2.0811,7.9606;-1.4035,-3.3592,6.5185;-1.4588,-2.5748,5.7419;-2.359,-3.9077,6.4416;-.2409,-4.3061,6.2059;-.444,-4.8138,5.2442;-.1984,-5.1067,6.9709;1.1234,-3.6192,6.1195;1.0988,-2.7907,5.3883;1.4263,-3.1906,7.0904;1.9132,-4.3258,5.8064;-4.352,-1.6627,5.9373;-2.6956,-.6156,7.2498;-1.8827,.1165,7.2282;-6.7322,2.4317,7.7926;-7.4306,2.8607,7.0496;-5.8656,3.1047,7.8903;-7.2589,2.3979,8.7663;-6.2585,1.0401,7.3753;-7.1322,.3752,7.24;-5.7653,1.0999,6.3935;-5.2959,.3867,8.3661;-5.2141,-.6889,8.1337;-5.7077,.4641,9.3963;-3.8974,1.0084,8.3866;-3.6445,2.1,7.8713;-3.2711,.6355,9.2348;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723279373155</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002910709288 0.000876914015 0.027578515207 0.008509609176</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034648600 -0.001689642 0.000449376 0.000857467 0.001318135 0.001670497 0.002635900 0.002915732 0.004107120 0.004925193 0.005534134 0.008175331 0.008615329 0.008958404 0.009803386 0.010701196 0.011640867 0.012225308 0.014274883 0.016301403 0.017126784 0.018452848 0.020510337 0.022063072 0.024001450 0.025979448 0.027937490 0.029742143 0.036491861 0.039898270 0.040634105 0.045936019 0.046779180 0.050002920 0.050133863 0.051295359 0.053074125 0.055303920 0.055985473 0.056939876 0.058156811 0.059623337 0.062887905 0.063427097 0.065452271 0.066934137 0.067911392 0.072370266 0.074178139 0.075125027 0.077816557 0.081139533 0.081854673 0.083554757 0.084808067 0.089802674 0.094139820 0.098215176 0.103213010 0.108009106 0.112948887 0.114270226 0.115417467 0.117925571 0.118924264 0.121683750 0.132291523 0.135497317 0.137601051 0.141813457 0.142485757 0.148170387 0.153025362 0.157504611 0.169996162 0.171292710 0.178326741 0.183840471 0.185410558 0.194342637 0.202232599 0.212297465 0.220013285 0.224063969 0.229902714 0.244612265 0.258581929 0.267493996 0.290090818 0.323214019 0.328703188 0.334230621 0.370080795 0.431697682 0.443085796 0.474403949 0.521522592 0.578134808 0.597819066 0.623256098 0.655063289 0.698382719 0.735263662 0.748366203 0.757128127 0.759509173 0.773759038 0.781665200 0.792365058 0.803744038 0.811293480 0.817647921 0.819490073 0.834204758 0.850198169 0.860965610 0.864884700 0.875782437 0.883122142 0.901734811 0.908434149 0.916554950 0.921010436 0.922733733 0.933878608 0.960862233 0.980273703 0.992160092 1.011330473 1.052698860 1.418511742 1.511352344</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">181</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.70301506" y3="1.86390287" z3="5.18915431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.95666132" y3="2.66300027" z3="4.4671653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.35095511" y3="2.00433951" z3="5.49098488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33252728" y3="2.01575993" z3="6.08727521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91802243" y3="0.48300162" z3="4.57198324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67465587" y3="-0.29291402" z3="5.31933482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.2091485" y3="0.34359816" z3="3.73059187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.34012858" y3="0.25392192" z3="4.0485972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40119662" y3="-0.75515904" z3="3.59250903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.52566937" y3="0.97589287" z3="3.22662361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.47096952" y3="0.38709337" z3="5.07917162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.43297889" y3="0.34210424" z3="4.53828653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.41638742" y3="1.3637554" z3="5.59488735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52056524" y3="-0.74108336" z3="6.11772003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52603429" y3="-1.7663823" z3="8.19718205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44891908" y3="-2.37484042" z3="8.15958262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41610995" y3="-1.40921007" z3="9.24435429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32613368" y3="-2.68006972" z3="7.89041007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24172291" y3="-3.46364484" z3="8.67308888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40078116" y3="-2.07427669" z3="7.95503225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4071506" y3="-3.3528435" z3="6.52011686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.45646911" y3="-2.56968819" z3="5.74144849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36897718" y3="-3.89112373" z3="6.44587828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25414295" y3="-4.31167986" z3="6.20585692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.4645598" y3="-4.81802513" z3="5.24469207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.21692544" y3="-5.1128929" z3="6.97207553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.11703161" y3="-3.63863663" z3="6.11603065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.09800303" y3="-2.80890906" z3="5.3841455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42578435" y3="-3.21306947" z3="7.08643649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89992404" y3="-4.35340969" z3="5.80033159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3388218" y3="-1.67027061" z3="5.94043353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68968586" y3="-0.6102496" z3="7.25456828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88015199" y3="0.12640607" z3="7.22869988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7318883" y3="2.42695186" z3="7.79155106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.42848545" y3="2.85968022" z3="7.04985818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.86472216" y3="3.09918854" z3="7.89269468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.25943205" y3="2.3900145" z3="8.76469107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25806822" y3="1.03598142" z3="7.37069881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.1311164" y3="0.37137844" z3="7.23185263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76142966" y3="1.09807876" z3="6.38782398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29539608" y3="0.38059794" z3="8.36036265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.21393206" y3="-0.69489321" z3="8.12511318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70631531" y3="0.45380545" z3="9.38988418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89690414" y3="1.00464226" z3="8.3806422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.64626139" y3="2.09502905" z3="7.86368141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27320383" y3="0.63560364" z3="9.23438501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.703,1.8639,5.1892;-.9567,2.663,4.4672;.351,2.0043,5.491;-1.3325,2.0158,6.0873;-.918,.483,4.572;-.6747,-.2929,5.3193;-.2091,.3436,3.7306;-2.3401,.2539,4.0486;-2.4012,-.7552,3.5925;-2.5257,.9759,3.2266;-3.471,.3871,5.0792;-4.433,.3421,4.5383;-3.4164,1.3638,5.5949;-3.5206,-.7411,6.1177;-2.526,-1.7664,8.1972;-3.4489,-2.3748,8.1596;-2.4161,-1.4092,9.2444;-1.3261,-2.6801,7.8904;-1.2417,-3.4636,8.6731;-.4008,-2.0743,7.955;-1.4072,-3.3528,6.5201;-1.4565,-2.5697,5.7414;-2.369,-3.8911,6.4459;-.2541,-4.3117,6.2059;-.4646,-4.818,5.2447;-.2169,-5.1129,6.9721;1.117,-3.6386,6.116;1.098,-2.8089,5.3841;1.4258,-3.2131,7.0864;1.8999,-4.3534,5.8003;-4.3388,-1.6703,5.9404;-2.6897,-.6102,7.2546;-1.8802,.1264,7.2287;-6.7319,2.427,7.7916;-7.4285,2.8597,7.0499;-5.8647,3.0992,7.8927;-7.2594,2.39,8.7647;-6.2581,1.036,7.3707;-7.1311,.3714,7.2319;-5.7614,1.0981,6.3878;-5.2954,.3806,8.3604;-5.2139,-.6949,8.1251;-5.7063,.4538,9.3899;-3.8969,1.0046,8.3806;-3.6463,2.095,7.8637;-3.2732,.6356,9.2344;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723286195251</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003534801989 0.000879999091 0.025466818139 0.008514998388</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034674175 -0.001500582 0.000352910 0.000847669 0.001328591 0.001681539 0.002637012 0.002948218 0.004114585 0.004947036 0.005581518 0.008203755 0.008627969 0.008990087 0.009821470 0.010717666 0.011654459 0.012223466 0.014272499 0.016314033 0.017129752 0.018451768 0.020498466 0.022088455 0.023993023 0.025982529 0.027939216 0.029752908 0.036506140 0.039918789 0.040652199 0.046131412 0.046791813 0.050023172 0.050134614 0.051338547 0.053100407 0.055316363 0.056036165 0.056953432 0.058155017 0.059693436 0.062888956 0.063450154 0.065483588 0.066998089 0.067920074 0.072369639 0.074176522 0.075123895 0.077855125 0.081235997 0.081871538 0.083626951 0.084811406 0.089807107 0.094240348 0.098214208 0.103264579 0.108009409 0.112972059 0.114328773 0.115545331 0.117937715 0.119256523 0.121697175 0.132303296 0.135652045 0.137621763 0.141855043 0.142512109 0.148185111 0.153101712 0.157547100 0.170000492 0.171293355 0.178409381 0.183838864 0.185568828 0.194370471 0.202293655 0.212418576 0.220245473 0.224127480 0.229922530 0.244739262 0.258589727 0.267492504 0.290161539 0.323283803 0.328726949 0.334240237 0.370462154 0.431732191 0.443117544 0.474418385 0.521548211 0.578197967 0.597829225 0.623309452 0.655131519 0.698717274 0.735292174 0.748377441 0.757134097 0.759559290 0.773791509 0.781671484 0.792838174 0.803743982 0.811763365 0.817744343 0.819588774 0.834401062 0.850474007 0.860974687 0.864948867 0.875784359 0.883786980 0.901734768 0.908959931 0.916554007 0.921040538 0.923167303 0.933918467 0.960964512 0.980334270 0.992385141 1.011331322 1.052792176 1.419218345 1.511592727</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">182</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.70721796" y3="1.87702331" z3="5.19196613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.96066191" y3="2.67068154" z3="4.46395128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.34522893" y3="2.02458247" z3="5.49673218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34490271" y3="2.027781" z3="6.07659115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.91497299" y3="0.49132388" z3="4.57958412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67307552" y3="-0.28059641" z3="5.33086988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.20031985" y3="0.35130348" z3="3.74700404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.33398222" y3="0.25260454" z3="4.05211029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38434142" y3="-0.75684285" z3="3.6051388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.51936679" y3="0.96883437" z3="3.22610154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.4682267" y3="0.38508711" z3="5.08010456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.42739631" y3="0.3337085" z3="4.53613887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.42061252" y3="1.36325796" z3="5.59302871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51310666" y3="-0.73997171" z3="6.12208723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51626449" y3="-1.75568475" z3="8.20440998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43961045" y3="-2.36340012" z3="8.17697743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39524589" y3="-1.39764689" z3="9.25045598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32039954" y3="-2.67311816" z3="7.88735595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23243791" y3="-3.45816984" z3="8.66920707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39219158" y3="-2.07106687" z3="7.94659596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41128658" y3="-3.34641465" z3="6.51809029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.454422" y3="-2.56452163" z3="5.73872636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37760445" y3="-3.87640554" z3="6.44700034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.2684449" y3="-4.31617038" z3="6.20281322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.48585296" y3="-4.82190867" z3="5.24313644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.23838592" y3="-5.11600303" z3="6.96924506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.10838265" y3="-3.65631547" z3="6.10899562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.09725393" y3="-2.82816181" z3="5.37699716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4251635" y3="-3.23270134" z3="7.07822518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88268299" y3="-4.3788765" z3="5.79265106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32544965" y3="-1.67404528" z3="5.94565114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6902563" y3="-0.59730402" z3="7.26189835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87940605" y3="0.13667235" z3="7.23274474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.73463645" y3="2.41718016" z3="7.78702371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.43170093" y3="2.84755087" z3="7.04367992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.86992336" y3="3.09218775" z3="7.88894316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.26400214" y3="2.37947293" z3="8.75956393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25720805" y3="1.02854668" z3="7.36698601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12823339" y3="0.36133303" z3="7.22859569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76107242" y3="1.0927166" z3="6.38631022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29389569" y3="0.37682123" z3="8.35770135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.20963283" y3="-0.69771912" z3="8.12323244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70641167" y3="0.44959311" z3="9.38799538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89580464" y3="1.00357549" z3="8.37751321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.64885102" y3="2.09803095" z3="7.86081738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27586601" y3="0.64363198" z3="9.23693971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.7072,1.877,5.192;-.9607,2.6707,4.464;.3452,2.0246,5.4967;-1.3449,2.0278,6.0766;-.915,.4913,4.5796;-.6731,-.2806,5.3309;-.2003,.3513,3.747;-2.334,.2526,4.0521;-2.3843,-.7568,3.6051;-2.5194,.9688,3.2261;-3.4682,.3851,5.0801;-4.4274,.3337,4.5361;-3.4206,1.3633,5.593;-3.5131,-.74,6.1221;-2.5163,-1.7557,8.2044;-3.4396,-2.3634,8.177;-2.3952,-1.3976,9.2505;-1.3204,-2.6731,7.8874;-1.2324,-3.4582,8.6692;-.3922,-2.0711,7.9466;-1.4113,-3.3464,6.5181;-1.4544,-2.5645,5.7387;-2.3776,-3.8764,6.447;-.2684,-4.3162,6.2028;-.4859,-4.8219,5.2431;-.2384,-5.116,6.9692;1.1084,-3.6563,6.109;1.0973,-2.8282,5.377;1.4252,-3.2327,7.0782;1.8827,-4.3789,5.7927;-4.3254,-1.674,5.9457;-2.6903,-.5973,7.2619;-1.8794,.1367,7.2327;-6.7346,2.4172,7.787;-7.4317,2.8476,7.0437;-5.8699,3.0922,7.8889;-7.264,2.3795,8.7596;-6.2572,1.0285,7.367;-7.1282,.3613,7.2286;-5.7611,1.0927,6.3863;-5.2939,.3768,8.3577;-5.2096,-.6977,8.1232;-5.7064,.4496,9.388;-3.8958,1.0036,8.3775;-3.6489,2.098,7.8608;-3.2759,.6436,9.2369;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723304841197</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002972765923 0.000804410965 0.024050418286 0.008511406440</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034582968 -0.001360328 0.000286733 0.000842987 0.001329647 0.001688326 0.002638391 0.002974696 0.004145246 0.004957334 0.005593187 0.008281023 0.008625402 0.009030360 0.009820031 0.010719452 0.011673877 0.012219093 0.014277217 0.016301180 0.017133797 0.018452570 0.020535206 0.022082893 0.023989973 0.025980454 0.027943630 0.029755624 0.036533740 0.039916013 0.040647779 0.046293605 0.046796533 0.050045261 0.050133648 0.051410866 0.053108968 0.055311447 0.056053631 0.056963799 0.058155678 0.059709586 0.062898800 0.063480783 0.065495493 0.067030754 0.067955138 0.072365581 0.074175219 0.075124157 0.077980593 0.081259778 0.081881549 0.083771660 0.084843737 0.089809966 0.094289500 0.098237437 0.103288035 0.108009420 0.112969505 0.114397323 0.115696776 0.117945911 0.119682083 0.121697763 0.132316367 0.135737497 0.137620227 0.141863471 0.142517218 0.148179470 0.153203300 0.157565578 0.169996560 0.171306540 0.178590151 0.183853828 0.185708189 0.194364893 0.202312212 0.212559807 0.220306523 0.224308612 0.230011176 0.244725312 0.258782973 0.267494776 0.290157107 0.323413010 0.328739672 0.334263932 0.370560550 0.431731612 0.443126147 0.474449686 0.521566464 0.578234483 0.597892254 0.623384879 0.655317350 0.699109412 0.735294764 0.748387426 0.757147668 0.759559748 0.773806493 0.781698278 0.793322799 0.803749167 0.811978994 0.817749139 0.819634412 0.834623458 0.850741630 0.861054509 0.864951469 0.875789267 0.884465723 0.901743209 0.909263062 0.916614565 0.921042305 0.923560743 0.934303778 0.960968798 0.980490794 0.992493022 1.011341476 1.052819870 1.419623178 1.511883080</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">183</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.70878605" y3="1.88761664" z3="5.19281311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.96622114" y3="2.67979717" z3="4.46316359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.34139371" y3="2.04014204" z3="5.50127144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34643366" y3="2.04036097" z3="6.08488862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.906982" y3="0.49989057" z3="4.58525772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66052224" y3="-0.26767222" z3="5.34021666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19188633" y3="0.35932335" z3="3.74870608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.32431333" y3="0.25282279" z3="4.05600135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37174115" y3="-0.75986827" z3="3.60948117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.5122759" y3="0.96565628" z3="3.22656427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.46245538" y3="0.38436942" z3="5.07972066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.41934253" y3="0.32578352" z3="4.53286003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.41988446" y3="1.36466499" z3="5.58957152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50646854" y3="-0.7369694" z3="6.12486559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50795621" y3="-1.74473347" z3="8.21064696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43311136" y3="-2.35075513" z3="8.19257399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37909512" y3="-1.38271483" z3="9.25342066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31713059" y3="-2.66557076" z3="7.88793649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22708309" y3="-3.44858358" z3="8.6709092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38643291" y3="-2.06575167" z3="7.93908865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.41875858" y3="-3.34061413" z3="6.51979207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.45980823" y3="-2.55889695" z3="5.73923473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38976776" y3="-3.86165909" z3="6.45186589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28451031" y3="-4.31990865" z3="6.19976209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.50990338" y3="-4.8233186" z3="5.24035135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.25685956" y3="-5.12075739" z3="6.96627073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0980618" y3="-3.67219286" z3="6.10112024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.08914613" y3="-2.84205826" z3="5.36992226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.42063278" y3="-3.25301197" z3="7.06960708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86540585" y3="-4.40094851" z3="5.78021527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31313121" y3="-1.67552354" z3="5.9490689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68456099" y3="-0.58955546" z3="7.26761998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87626266" y3="0.14805848" z3="7.23600215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.74160165" y3="2.40598634" z3="7.78027826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.43761813" y3="2.83195606" z3="7.03399334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.87853546" y3="3.08290823" z3="7.88304078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.27369578" y3="2.36908231" z3="8.75115317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2561235" y3="1.01689086" z3="7.36616864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12388111" y3="0.34504329" z3="7.22736998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75820463" y3="1.07885731" z3="6.38514873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29044227" y3="0.37358757" z3="8.36071073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.20280786" y3="-0.70390573" z3="8.13209384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70249435" y3="0.44773605" z3="9.38962725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89384392" y3="1.00503788" z3="8.37535694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65407939" y3="2.0977833" z3="7.85424605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.27359636" y3="0.65207129" z3="9.23791005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.7088,1.8876,5.1928;-.9662,2.6798,4.4632;.3414,2.0401,5.5013;-1.3464,2.0404,6.0849;-.907,.4999,4.5853;-.6605,-.2677,5.3402;-.1919,.3593,3.7487;-2.3243,.2528,4.056;-2.3717,-.7599,3.6095;-2.5123,.9657,3.2266;-3.4625,.3844,5.0797;-4.4193,.3258,4.5329;-3.4199,1.3647,5.5896;-3.5065,-.737,6.1249;-2.508,-1.7447,8.2106;-3.4331,-2.3508,8.1926;-2.3791,-1.3827,9.2534;-1.3171,-2.6656,7.8879;-1.2271,-3.4486,8.6709;-.3864,-2.0658,7.9391;-1.4188,-3.3406,6.5198;-1.4598,-2.5589,5.7392;-2.3898,-3.8617,6.4519;-.2845,-4.3199,6.1998;-.5099,-4.8233,5.2404;-.2569,-5.1208,6.9663;1.0981,-3.6722,6.1011;1.0891,-2.8421,5.3699;1.4206,-3.253,7.0696;1.8654,-4.4009,5.7802;-4.3131,-1.6755,5.9491;-2.6846,-.5896,7.2676;-1.8763,.1481,7.236;-6.7416,2.406,7.7803;-7.4376,2.832,7.034;-5.8785,3.0829,7.883;-7.2737,2.3691,8.7512;-6.2561,1.0169,7.3662;-7.1239,.345,7.2274;-5.7582,1.0789,6.3851;-5.2904,.3736,8.3607;-5.2028,-.7039,8.1321;-5.7025,.4477,9.3896;-3.8938,1.005,8.3754;-3.6541,2.0978,7.8542;-3.2736,.6521,9.2379;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723329098710</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002746698779 0.000813772373 0.024283484115 0.008512310036</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034535271 -0.000994921 0.000249621 0.000838771 0.001333556 0.001688439 0.002640952 0.003000424 0.004133730 0.004963735 0.005644703 0.008310231 0.008629702 0.009046912 0.009825527 0.010725167 0.011668865 0.012223963 0.014271009 0.016337392 0.017147355 0.018451753 0.020516446 0.022081654 0.023984234 0.025984984 0.027949967 0.029758401 0.036576981 0.039921537 0.040646730 0.046392769 0.046798630 0.050060433 0.050136576 0.051466790 0.053107983 0.055327892 0.056082690 0.056959259 0.058162504 0.059733783 0.062902501 0.063530826 0.065501259 0.067027403 0.068013151 0.072361291 0.074175171 0.075123845 0.078067948 0.081259789 0.081888236 0.083891954 0.084863216 0.089797174 0.094333262 0.098270177 0.103309162 0.108010883 0.112973445 0.114463005 0.115822419 0.117938247 0.120042601 0.121706733 0.132330347 0.135759772 0.137642536 0.141880492 0.142523695 0.148180695 0.153281545 0.157581258 0.170002567 0.171335170 0.178761191 0.183856025 0.185823374 0.194389054 0.202360675 0.212705486 0.220393993 0.224397201 0.230039332 0.244816054 0.258826747 0.267494026 0.290369391 0.323462211 0.328744324 0.334261890 0.370589335 0.431754252 0.443147654 0.474465505 0.521568369 0.578301708 0.597894141 0.623450045 0.655476082 0.699371308 0.735447347 0.748394706 0.757147425 0.759568569 0.773807403 0.781724657 0.793622274 0.803783778 0.812145572 0.817806018 0.819659394 0.834723488 0.851047406 0.861055817 0.865019588 0.875812617 0.885014412 0.901746888 0.909583823 0.916802852 0.921363128 0.923774465 0.934305089 0.961191416 0.980534780 0.992580834 1.011357344 1.052865489 1.420044770 1.512028023</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">184</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.70828105" y3="1.90025981" z3="5.19468603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.96124893" y3="2.68559988" z3="4.45807745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.34134781" y3="2.05710849" z3="5.50601968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35333899" y3="2.05373763" z3="6.07443557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90159772" y3="0.50849131" z3="4.59126385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65519854" y3="-0.25596955" z3="5.3491509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.18274939" y3="0.36809742" z3="3.76144488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3164001" y3="0.25504071" z3="4.05908409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35817586" y3="-0.7590704" z3="3.61892953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.50306556" y3="0.96271862" z3="3.22607915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45739792" y3="0.38735925" z3="5.07956036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.41377057" y3="0.32601727" z3="4.53045777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.41901486" y3="1.36891744" z3="5.58773245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50035666" y3="-0.73128952" z3="6.1278028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49962957" y3="-1.73489194" z3="8.21434315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42629777" y3="-2.33811911" z3="8.20352332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36092251" y3="-1.37261315" z3="9.25689414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31385812" y3="-2.66120998" z3="7.88465588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22331068" y3="-3.4442815" z3="8.66767449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38115606" y3="-2.06599358" z3="7.93251333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42541405" y3="-3.33839229" z3="6.5186215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.46342526" y3="-2.55968893" z3="5.73623346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40065915" y3="-3.85379195" z3="6.4572643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29951867" y3="-4.32526262" z3="6.1974497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53009961" y3="-4.82782616" z3="5.23941222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2759287" y3="-5.12562458" z3="6.96371786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08631403" y3="-3.68649865" z3="6.09523733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.08183205" y3="-2.85609606" z3="5.36603056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41680979" y3="-3.27107707" z3="7.0636117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84737672" y3="-4.41977539" z3="5.77022605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30608287" y3="-1.67077406" z3="5.95407999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68092084" y3="-0.57878484" z3="7.27086718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87177289" y3="0.15702769" z3="7.23745263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.74887625" y3="2.39105375" z3="7.77221033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.44722329" y3="2.80767257" z3="7.02232702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.8917741" y3="3.07614152" z3="7.87207941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.28194143" y3="2.35697774" z3="8.74317691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25581101" y3="1.0034138" z3="7.36643451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11890196" y3="0.32500159" z3="7.23208127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75802062" y3="1.06275432" z3="6.38529455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28607659" y3="0.37148484" z3="8.364481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.19304782" y3="-0.70530617" z3="8.14204761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69738884" y3="0.45081034" z3="9.39451674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89200433" y3="1.00974086" z3="8.37561882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.65737619" y3="2.10539572" z3="7.85364286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26961392" y3="0.66197115" z3="9.2394439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.7083,1.9003,5.1947;-.9612,2.6856,4.4581;.3413,2.0571,5.506;-1.3533,2.0537,6.0744;-.9016,.5085,4.5913;-.6552,-.256,5.3492;-.1827,.3681,3.7614;-2.3164,.255,4.0591;-2.3582,-.7591,3.6189;-2.5031,.9627,3.2261;-3.4574,.3874,5.0796;-4.4138,.326,4.5305;-3.419,1.3689,5.5877;-3.5004,-.7313,6.1278;-2.4996,-1.7349,8.2143;-3.4263,-2.3381,8.2035;-2.3609,-1.3726,9.2569;-1.3139,-2.6612,7.8847;-1.2233,-3.4443,8.6677;-.3812,-2.066,7.9325;-1.4254,-3.3384,6.5186;-1.4634,-2.5597,5.7362;-2.4007,-3.8538,6.4573;-.2995,-4.3253,6.1974;-.5301,-4.8278,5.2394;-.2759,-5.1256,6.9637;1.0863,-3.6865,6.0952;1.0818,-2.8561,5.366;1.4168,-3.2711,7.0636;1.8474,-4.4198,5.7702;-4.3061,-1.6708,5.9541;-2.6809,-.5788,7.2709;-1.8718,.157,7.2375;-6.7489,2.3911,7.7722;-7.4472,2.8077,7.0223;-5.8918,3.0761,7.8721;-7.2819,2.357,8.7432;-6.2558,1.0034,7.3664;-7.1189,.325,7.2321;-5.758,1.0628,6.3853;-5.2861,.3715,8.3645;-5.193,-.7053,8.142;-5.6974,.4508,9.3945;-3.892,1.0097,8.3756;-3.6574,2.1054,7.8536;-3.2696,.662,9.2394;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723352549400</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002580979067 0.000672231563 0.025144052225 0.008512197110</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034181241 -0.000767835 0.000250056 0.000836844 0.001333464 0.001687901 0.002642595 0.002999772 0.004130009 0.004962431 0.005644673 0.008386397 0.008637281 0.009079602 0.009820620 0.010730043 0.011671894 0.012217901 0.014269060 0.016322997 0.017151938 0.018449019 0.020528555 0.022090667 0.023956342 0.025982365 0.027955459 0.029758363 0.036638584 0.039928579 0.040660489 0.046429670 0.046798136 0.050074486 0.050135378 0.051542482 0.053113170 0.055337670 0.056077450 0.056957124 0.058157747 0.059730182 0.062909292 0.063542904 0.065504180 0.067024172 0.068059683 0.072363458 0.074170218 0.075127145 0.078116807 0.081260455 0.081889863 0.083966323 0.084862452 0.089808936 0.094356649 0.098313940 0.103312580 0.108010561 0.112969858 0.114516732 0.115959426 0.117930614 0.120421252 0.121744810 0.132338030 0.135768016 0.137635971 0.141894305 0.142537373 0.148181382 0.153317476 0.157581302 0.169990535 0.171372566 0.178923465 0.183861036 0.185882753 0.194383584 0.202358198 0.212724668 0.220383471 0.224451004 0.230144524 0.244786539 0.258924343 0.267516887 0.290369010 0.323572489 0.328757809 0.334255311 0.370594728 0.431784857 0.443165650 0.474519931 0.521570376 0.578366476 0.597935543 0.623538691 0.655752878 0.699632021 0.735444402 0.748394530 0.757148083 0.759614245 0.773810555 0.781837900 0.793720927 0.803812300 0.812196245 0.817835126 0.819717495 0.834863307 0.851174702 0.861189723 0.865021481 0.875812469 0.885293509 0.901748511 0.909619580 0.917169858 0.921356577 0.924008686 0.934521964 0.961185454 0.980546454 0.992581460 1.011396306 1.052861070 1.420486686 1.512124619</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">185</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.70289003" y3="1.90910122" z3="5.19230702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.95667742" y3="2.69354959" z3="4.45316593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.34402278" y3="2.06803073" z3="5.50755174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34811276" y3="2.06744705" z3="6.07722731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89374733" y3="0.5153449" z3="4.59594519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64906035" y3="-0.24487254" z3="5.35803731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.17400536" y3="0.37038128" z3="3.76549198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30804066" y3="0.25859271" z3="4.06310536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3476944" y3="-0.75681468" z3="3.62422101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49609472" y3="0.96482635" z3="3.22797144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45122728" y3="0.3914492" z3="5.08167711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40489664" y3="0.32707669" z3="4.53022513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.41543046" y3="1.37393699" z3="5.58745053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49548525" y3="-0.7257192" z3="6.13148587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49359433" y3="-1.72786891" z3="8.21826256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42210018" y3="-2.3288675" z3="8.21288394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35160522" y3="-1.36309642" z3="9.25764861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31250024" y3="-2.65814923" z3="7.88554274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2191823" y3="-3.43951064" z3="8.67050894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37617481" y3="-2.0650267" z3="7.92397324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43301355" y3="-3.33674212" z3="6.52070718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.47178346" y3="-2.55706861" z3="5.73808881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40963796" y3="-3.84640156" z3="6.46124864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31287047" y3="-4.32997865" z3="6.19367856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55097684" y3="-4.82954287" z3="5.23496964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29088356" y3="-5.13153087" z3="6.95892617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07679657" y3="-3.69940076" z3="6.08750049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.07242631" y3="-2.86577459" z3="5.3605549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41157691" y3="-3.28880885" z3="7.05543149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8322845" y3="-4.43583519" z3="5.75784344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30123026" y3="-1.66538862" z3="5.95879068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67458086" y3="-0.57363031" z3="7.27383759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86744894" y3="0.1651298" z3="7.24025626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76013188" y3="2.37638963" z3="7.76205266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.45875007" y3="2.78252852" z3="7.00661767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9069968" y3="3.06659562" z3="7.85886229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29675854" y3="2.34566667" z3="8.73084995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25443126" y3="0.98885058" z3="7.36867198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11265255" y3="0.30320608" z3="7.23858551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75707166" y3="1.04354603" z3="6.38785764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28087019" y3="0.37252386" z3="8.37225792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18195978" y3="-0.70724728" z3="8.16067411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69248311" y3="0.45867995" z3="9.40082283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8904818" y3="1.01763511" z3="8.3765591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66372691" y3="2.10999991" z3="7.8483836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26381567" y3="0.67724386" z3="9.23917619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.7029,1.9091,5.1923;-.9567,2.6935,4.4532;.344,2.068,5.5076;-1.3481,2.0674,6.0772;-.8937,.5153,4.5959;-.6491,-.2449,5.358;-.174,.3704,3.7655;-2.308,.2586,4.0631;-2.3477,-.7568,3.6242;-2.4961,.9648,3.228;-3.4512,.3914,5.0817;-4.4049,.3271,4.5302;-3.4154,1.3739,5.5875;-3.4955,-.7257,6.1315;-2.4936,-1.7279,8.2183;-3.4221,-2.3289,8.2129;-2.3516,-1.3631,9.2576;-1.3125,-2.6581,7.8855;-1.2192,-3.4395,8.6705;-.3762,-2.065,7.924;-1.433,-3.3367,6.5207;-1.4718,-2.5571,5.7381;-2.4096,-3.8464,6.4612;-.3129,-4.33,6.1937;-.551,-4.8295,5.235;-.2909,-5.1315,6.9589;1.0768,-3.6994,6.0875;1.0724,-2.8658,5.3606;1.4116,-3.2888,7.0554;1.8323,-4.4358,5.7578;-4.3012,-1.6654,5.9588;-2.6746,-.5736,7.2738;-1.8674,.1651,7.2403;-6.7601,2.3764,7.7621;-7.4588,2.7825,7.0066;-5.907,3.0666,7.8589;-7.2968,2.3457,8.7308;-6.2544,.9889,7.3687;-7.1127,.3032,7.2386;-5.7571,1.0435,6.3879;-5.2809,.3725,8.3723;-5.182,-.7072,8.1607;-5.6925,.4587,9.4008;-3.8905,1.0176,8.3766;-3.6637,2.11,7.8484;-3.2638,.6772,9.2392;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723367429144</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002863866553 0.000725735839 0.030404346220 0.008513338944</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033899720 -0.000745131 0.000243688 0.000834670 0.001355418 0.001720598 0.002646245 0.003003680 0.004129237 0.004975996 0.005645091 0.008408374 0.008660904 0.009078687 0.009817362 0.010732924 0.011665584 0.012218705 0.014264963 0.016371258 0.017154675 0.018446969 0.020508881 0.022099449 0.023966698 0.025985263 0.027963604 0.029757224 0.036719845 0.039934414 0.040702359 0.046434390 0.046807372 0.050076945 0.050135125 0.051575755 0.053145924 0.055386140 0.056076663 0.056953980 0.058185920 0.059730177 0.062907996 0.063558844 0.065500603 0.067021268 0.068092076 0.072366939 0.074164832 0.075134479 0.078160510 0.081258744 0.081890100 0.084010282 0.084854091 0.089779743 0.094371271 0.098348863 0.103314330 0.108010032 0.112969823 0.114571542 0.116072376 0.117924686 0.120772724 0.121794593 0.132339799 0.135766138 0.137632257 0.141903872 0.142605243 0.148189972 0.153315090 0.157581119 0.169977065 0.171403560 0.179001246 0.183861734 0.185903371 0.194389633 0.202368206 0.212750713 0.220380373 0.224455389 0.230137430 0.244786620 0.258929294 0.267536634 0.290540836 0.323602594 0.328807095 0.334243584 0.370595157 0.431778521 0.443164649 0.474585701 0.521572863 0.578441830 0.597934995 0.623600003 0.656050761 0.699721654 0.735597039 0.748394620 0.757166878 0.759669873 0.773838183 0.781925385 0.793723746 0.803853249 0.812279459 0.817940603 0.819801357 0.834939663 0.851320989 0.861196963 0.865069258 0.875854596 0.885447668 0.901758508 0.909718181 0.917529630 0.921668554 0.924093311 0.934514650 0.961287565 0.980751334 0.992581226 1.011396251 1.052863861 1.420698920 1.512206160</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">186</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.70021461" y3="1.91768083" z3="5.1967069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.94944696" y3="2.70066977" z3="4.45533845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.34772522" y3="2.07535573" z3="5.5145369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.35064942" y3="2.07508884" z3="6.07221214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88829459" y3="0.52366241" z3="4.59788144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63962696" y3="-0.23765256" z3="5.35905017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16863235" y3="0.38190229" z3="3.76734798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30168367" y3="0.2648403" z3="4.06407607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34030121" y3="-0.75140424" z3="3.62659315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48809142" y3="0.96885888" z3="3.22788911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44615254" y3="0.39768382" z3="5.08076467">
                           <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="-3.41068172" y3="1.38091313" z3="5.58677951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49125462" y3="-0.71875074" z3="6.1317294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33730757" y3="-1.3547367" z3="9.25819297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31080536" y3="-2.65667324" z3="7.88301059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43925159" y3="-3.33789179" z3="6.52034454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.4768422" y3="-2.56179473" z3="5.73556666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32545826" y3="-4.33569522" z3="6.19310736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.56575644" y3="-4.83555419" z3="5.23663931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30487205" y3="-5.13660289" z3="6.95912961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06609648" y3="-3.71052965" z3="6.08338396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.06399877" y3="-2.8768217" z3="5.35820995">
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                        </atom>
                        <atom elementType="H" id="a29" x3="1.40822459" y3="-3.30330904" z3="7.0512585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81721677" y3="-4.44983845" z3="5.74809548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3004198" y3="-1.65641858" z3="5.96149056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66706678" y3="-0.56787585" z3="7.27105885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8610261" y3="0.17157491" z3="7.23847839">
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                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76974392" y3="2.36066856" z3="7.75122503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92440274" y3="3.06161982" z3="7.84211542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30539502" y3="2.33584759" z3="8.72066168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2541051" y3="0.97315776" z3="7.37177276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10624838" y3="0.27848948" z3="7.24972725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7572541" y3="1.02098949" z3="6.38895625">
                           <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="-5.16882249" y3="-0.70637909" z3="8.18041254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68524734" y3="0.46925485" z3="9.41044084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88958198" y3="1.02834051" z3="8.37997646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66883873" y3="2.12154095" z3="7.84913877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25532999" y3="0.68870005" z3="9.23855454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.7002,1.9177,5.1967;-.9494,2.7007,4.4553;.3477,2.0754,5.5145;-1.3506,2.0751,6.0722;-.8883,.5237,4.5979;-.6396,-.2377,5.3591;-.1686,.3819,3.7673;-2.3017,.2648,4.0641;-2.3403,-.7514,3.6266;-2.4881,.9689,3.2279;-3.4462,.3977,5.0808;-4.4004,.3336,4.5284;-3.4107,1.3809,5.5868;-3.4913,-.7188,6.1317;-2.4872,-1.7203,8.2179;-3.4179,-2.3177,8.2169;-2.3373,-1.3547,9.2582;-1.3108,-2.6567,7.883;-1.221,-3.4374,8.6678;-.3744,-2.0682,7.9224;-1.4393,-3.3379,6.5203;-1.4768,-2.5618,5.7356;-2.4206,-3.8441,6.4697;-.3255,-4.3357,6.1931;-.5658,-4.8356,5.2366;-.3049,-5.1366,6.9591;1.0661,-3.7105,6.0834;1.064,-2.8768,5.3582;1.4082,-3.3033,7.0513;1.8172,-4.4498,5.7481;-4.3004,-1.6564,5.9615;-2.6671,-.5679,7.2711;-1.861,.1716,7.2385;-6.7697,2.3607,7.7512;-7.472,2.7521,6.9915;-5.9244,3.0616,7.8421;-7.3054,2.3358,8.7207;-6.2541,.9732,7.3718;-7.1062,.2785,7.2497;-5.7573,1.021,6.389;-5.2749,.3736,8.3814;-5.1688,-.7064,8.1804;-5.6852,.4693,9.4104;-3.8896,1.0283,8.38;-3.6688,2.1215,7.8491;-3.2553,.6887,9.2386;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723372628252</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003050688879 0.000694008694 0.029584314318 0.008509334180</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033580036 -0.000999566 0.000260516 0.000834423 0.001365697 0.001715405 0.002647095 0.003008851 0.004142877 0.005011846 0.005640092 0.008445388 0.008734011 0.009082454 0.009812699 0.010745531 0.011663089 0.012213621 0.014264248 0.016404296 0.017162154 0.018447426 0.020497613 0.022130319 0.023965665 0.025981567 0.027969669 0.029756848 0.036857538 0.039933257 0.040846680 0.046435936 0.046840810 0.050077155 0.050140947 0.051605272 0.053260655 0.055464315 0.056089646 0.056950231 0.058234111 0.059747899 0.062908991 0.063562128 0.065496511 0.067018819 0.068100279 0.072373906 0.074183119 0.075156279 0.078177383 0.081259553 0.081890048 0.084013472 0.084854039 0.089778810 0.094391965 0.098363814 0.103314020 0.108009467 0.112969309 0.114619864 0.116181311 0.117913176 0.121158992 0.121919031 0.132342510 0.135768759 0.137678710 0.141916110 0.142696767 0.148226460 0.153308531 0.157585330 0.169984629 0.171422133 0.179034706 0.183862286 0.185911621 0.194388473 0.202366401 0.212749515 0.220408146 0.224464792 0.230138206 0.244766659 0.258935115 0.267633094 0.290597316 0.323674976 0.328855712 0.334222187 0.370595379 0.431822981 0.443189261 0.474715516 0.521574464 0.578520634 0.597935999 0.623655279 0.656486595 0.699763562 0.735585895 0.748405006 0.757240691 0.759749066 0.773875850 0.782171177 0.793792222 0.803853440 0.812337862 0.817961820 0.820125150 0.835076811 0.851392577 0.861384227 0.865067940 0.875854483 0.885474195 0.901759921 0.909719625 0.918158298 0.921645429 0.924200428 0.934642824 0.961291352 0.980760376 0.992613719 1.011403723 1.052855263 1.420988346 1.512250684</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">187</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.69174002" y3="1.9224837" z3="5.1960105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.93860909" y3="2.70577685" z3="4.45415524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.35312449" y3="2.07995334" z3="5.51740595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.34166285" y3="2.08314756" z3="6.07650837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88336679" y3="0.528128" z3="4.60017516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64158566" y3="-0.23223846" z3="5.36242343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16205431" y3="0.3828797" z3="3.77288459">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29699253" y3="0.27210876" z3="4.06563553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33483185" y3="-0.7428105" z3="3.62684877">
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                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48409166" y3="0.97863794" z3="3.23048083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44146039" y3="0.40392162" z3="5.08305201">
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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="-2.48252008" y3="-1.71633503" z3="8.21968605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33380065" y3="-1.34833976" z3="9.25657939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3105242" y3="-2.65716789" z3="7.88462306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.21716137" y3="-3.43612126" z3="8.67250083">
                           <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="-1.44562862" y3="-3.33915459" z3="6.52310354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33487518" y3="-4.34089789" z3="6.19056187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.58317441" y3="-4.83897078" z3="5.23299958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31539536" y3="-5.14198831" z3="6.95575658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05846717" y3="-3.72056459" z3="6.07661476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.05487838" y3="-2.8849346" z3="5.35206669">
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                        </atom>
                        <atom elementType="H" id="a29" x3="1.40265602" y3="-3.31488028" z3="7.04289567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.80588816" y3="-4.46102373" z3="5.74025414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29964746" y3="-1.64835194" z3="5.96511985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65942607" y3="-0.56581457" z3="7.27035718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85651337" y3="0.17756504" z3="7.24018372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78144169" y3="2.34448755" z3="7.73918796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48457676" y3="2.72253986" z3="6.97264381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94082013" y3="3.05132169" z3="7.82333984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32098464" y3="2.32524286" z3="8.70666084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25242945" y3="0.95802336" z3="7.37554814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09915749" y3="0.25583898" z3="7.26030106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75655581" y3="0.99940623" z3="6.39336703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26889409" y3="0.37861808" z3="8.39099685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15354743" y3="-0.70270317" z3="8.20320742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68084172" y3="0.48420539" z3="9.41838191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8890187" y3="1.04234176" z3="8.38492017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67418433" y3="2.13039247" z3="7.84701085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24680581" y3="0.70709126" z3="9.23786624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6917,1.9225,5.196;-.9386,2.7058,4.4542;.3531,2.08,5.5174;-1.3417,2.0831,6.0765;-.8834,.5281,4.6002;-.6416,-.2322,5.3624;-.1621,.3829,3.7729;-2.297,.2721,4.0656;-2.3348,-.7428,3.6268;-2.4841,.9786,3.2305;-3.4415,.4039,5.0831;-4.3947,.3392,4.5303;-3.4081,1.3869,5.5867;-3.4874,-.7126,6.1346;-2.4825,-1.7163,8.2197;-3.4151,-2.3109,8.2206;-2.3338,-1.3483,9.2566;-1.3105,-2.6572,7.8846;-1.2172,-3.4361,8.6725;-.3688,-2.0706,7.9132;-1.4456,-3.3392,6.5231;-1.4856,-2.5609,5.7389;-2.425,-3.8424,6.4712;-.3349,-4.3409,6.1906;-.5832,-4.839,5.233;-.3154,-5.142,6.9558;1.0585,-3.7206,6.0766;1.0549,-2.8849,5.3521;1.4027,-3.3149,7.0429;1.8059,-4.461,5.7403;-4.2996,-1.6484,5.9651;-2.6594,-.5658,7.2704;-1.8565,.1776,7.2402;-6.7814,2.3445,7.7392;-7.4846,2.7225,6.9726;-5.9408,3.0513,7.8233;-7.321,2.3252,8.7067;-6.2524,.958,7.3755;-7.0992,.2558,7.2603;-5.7566,.9994,6.3934;-5.2689,.3786,8.391;-5.1535,-.7027,8.2032;-5.6808,.4842,9.4184;-3.889,1.0423,8.3849;-3.6742,2.1304,7.847;-3.2468,.7071,9.2379;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723375000036</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002745294861 0.000752578718 0.030666839984 0.008515630382</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033434841 -0.001355934 0.000274055 0.000832678 0.001366572 0.001730151 0.002648404 0.003013056 0.004145570 0.005041486 0.005651910 0.008458823 0.008804554 0.009084843 0.009812974 0.010750551 0.011696202 0.012214195 0.014263434 0.016472217 0.017159960 0.018451767 0.020491474 0.022156835 0.023978660 0.025979776 0.027976057 0.029757202 0.037027096 0.039937925 0.041078464 0.046450256 0.046921583 0.050081322 0.050152642 0.051613202 0.053415345 0.055604214 0.056149996 0.056947967 0.058346289 0.059783760 0.062911756 0.063565308 0.065497178 0.067016332 0.068100331 0.072381805 0.074216376 0.075182650 0.078201410 0.081257138 0.081890067 0.084013773 0.084851488 0.089743236 0.094414961 0.098379766 0.103315724 0.108009842 0.112975621 0.114663783 0.116251983 0.117903225 0.121417914 0.122211204 0.132341061 0.135769816 0.137793264 0.141929388 0.142827877 0.148280283 0.153361166 0.157596164 0.169982155 0.171436345 0.179045710 0.183863267 0.185912578 0.194388874 0.202366866 0.212750496 0.220439377 0.224512177 0.230142431 0.244750458 0.258934340 0.267704033 0.290634621 0.323725723 0.328930043 0.334208888 0.370595383 0.431836503 0.443182957 0.475045954 0.521577824 0.578573616 0.597936622 0.623684948 0.657103178 0.699765558 0.735658000 0.748406896 0.757324133 0.759853733 0.773966769 0.782567949 0.794064550 0.803862350 0.812454346 0.817981717 0.820590094 0.835251758 0.851447944 0.861512096 0.865118874 0.875903415 0.885478139 0.901811754 0.909733247 0.918673962 0.921827579 0.924305954 0.934647056 0.961287051 0.980958937 0.992618883 1.011422107 1.052848259 1.421206049 1.512323805</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">188</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.68555421" y3="1.92447308" z3="5.2018875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.92865174" y3="2.71049992" z3="4.46115091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.36212524" y3="2.07637637" z3="5.52378627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33780403" y3="2.08410875" z3="6.07633676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87876272" y3="0.53256152" z3="4.60130882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63443078" y3="-0.2304905" z3="5.36182475">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1594271" y3="0.38899069" z3="3.76966248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29301044" y3="0.27975552" z3="4.06674285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33452763" y3="-0.73472141" z3="3.62436672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47758847" y3="0.98814693" z3="3.23348396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43762439" y3="0.41139628" z3="5.08351424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39072928" y3="0.3495405" z3="4.53013046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.40077069" y3="1.39474579" z3="5.589673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48492737" y3="-0.70708496" z3="6.13351892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4785906" y3="-1.711608" z3="8.21754389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41294369" y3="-2.30399982" z3="8.22152986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3239164" y3="-1.3430262" z3="9.25643084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3089507" y3="-2.65647013" z3="7.88265915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22013998" y3="-3.43485031" z3="8.66995255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37001635" y3="-2.07301864" z3="7.91540534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45028499" y3="-3.34079968" z3="6.52289036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.49041728" y3="-2.56649103" z3="5.73687504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43530342" y3="-3.84249997" z3="6.48187461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34400231" y3="-4.34443507" z3="6.18940205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.59215101" y3="-4.84327409" z3="5.23484032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32220739" y3="-5.14520791" z3="6.95596466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04995617" y3="-3.72621353" z3="6.07042695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.04631247" y3="-2.89126172" z3="5.34652785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40171571" y3="-3.32239227" z3="7.03654388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79474659" y3="-4.46912345" z3="5.72732433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30012359" y3="-1.64119537" z3="5.96427378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65303889" y3="-0.56364374" z3="7.26524512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85308595" y3="0.18268967" z3="7.23869092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79059842" y3="2.33119049" z3="7.72453908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49627522" y3="2.69187302" z3="6.95332444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95699761" y3="3.04793217" z3="7.80098768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32855543" y3="2.32109101" z3="8.6923911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25156425" y3="0.94261657" z3="7.37994155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09246137" y3="0.23158784" z3="7.27638598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75582306" y3="0.97312448" z3="6.3959108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26482374" y3="0.38218665" z3="8.40448142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14174747" y3="-0.70079636" z3="8.23220656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67764198" y3="0.49985333" z3="9.43056511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89130925" y3="1.05555672" z3="8.39051293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68284897" y3="2.14303479" z3="7.84846934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23919682" y3="0.7197283" z3="9.23638312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6856,1.9245,5.2019;-.9287,2.7105,4.4612;.3621,2.0764,5.5238;-1.3378,2.0841,6.0763;-.8788,.5326,4.6013;-.6344,-.2305,5.3618;-.1594,.389,3.7697;-2.293,.2798,4.0667;-2.3345,-.7347,3.6244;-2.4776,.9881,3.2335;-3.4376,.4114,5.0835;-4.3907,.3495,4.5301;-3.4008,1.3947,5.5897;-3.4849,-.7071,6.1335;-2.4786,-1.7116,8.2175;-3.4129,-2.304,8.2215;-2.3239,-1.343,9.2564;-1.309,-2.6565,7.8827;-1.2201,-3.4349,8.67;-.37,-2.073,7.9154;-1.4503,-3.3408,6.5229;-1.4904,-2.5665,5.7369;-2.4353,-3.8425,6.4819;-.344,-4.3444,6.1894;-.5922,-4.8433,5.2348;-.3222,-5.1452,6.956;1.05,-3.7262,6.0704;1.0463,-2.8913,5.3465;1.4017,-3.3224,7.0365;1.7947,-4.4691,5.7273;-4.3001,-1.6412,5.9643;-2.653,-.5636,7.2652;-1.8531,.1827,7.2387;-6.7906,2.3312,7.7245;-7.4963,2.6919,6.9533;-5.957,3.0479,7.801;-7.3286,2.3211,8.6924;-6.2516,.9426,7.3799;-7.0925,.2316,7.2764;-5.7558,.9731,6.3959;-5.2648,.3822,8.4045;-5.1417,-.7008,8.2322;-5.6776,.4999,9.4306;-3.8913,1.0556,8.3905;-3.6828,2.143,7.8485;-3.2392,.7197,9.2364;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723376246321</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003259589310 0.000782391446 0.030024032081 0.008512430045</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033403882 -0.001493318 0.000278829 0.000831507 0.001366350 0.001725156 0.002651799 0.003017258 0.004153322 0.005042920 0.005654403 0.008458202 0.008844698 0.009138048 0.009816054 0.010753355 0.011739097 0.012211519 0.014266367 0.016535326 0.017166964 0.018455530 0.020503200 0.022166564 0.023996676 0.025977652 0.027983844 0.029765925 0.037185499 0.039942918 0.041375328 0.046457696 0.047064335 0.050100047 0.050200378 0.051613282 0.053570268 0.055743291 0.056282606 0.056956353 0.058522733 0.059873756 0.062917329 0.063568969 0.065493922 0.067013634 0.068098645 0.072386810 0.074310662 0.075219457 0.078227613 0.081258484 0.081895547 0.084015109 0.084852849 0.089720660 0.094454283 0.098382771 0.103323563 0.108009197 0.112985889 0.114710433 0.116295962 0.117892439 0.121532320 0.122558892 0.132343108 0.135779261 0.137994481 0.141942724 0.142994898 0.148356032 0.153515701 0.157619873 0.170028661 0.171449110 0.179042861 0.183866903 0.185915464 0.194391359 0.202366695 0.212753962 0.220498619 0.224599188 0.230173572 0.244738165 0.258934237 0.267786560 0.290708900 0.323798836 0.328983886 0.334180238 0.370595467 0.431871904 0.443178550 0.475466460 0.521581170 0.578583672 0.597938095 0.623695261 0.657697732 0.699786419 0.735657746 0.748408211 0.757457606 0.759958944 0.774079139 0.783190986 0.794538812 0.803864293 0.812524027 0.817981135 0.821424704 0.835478656 0.851463485 0.861823073 0.865118885 0.875926340 0.885488942 0.901931453 0.909730629 0.919241507 0.921817433 0.924403899 0.934757619 0.961403064 0.981012041 0.992617150 1.011454525 1.052838235 1.421353827 1.512436864</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">189</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.67668816" y3="1.9228199" z3="5.20618674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.91526718" y3="2.71324703" z3="4.46914099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.36811485" y3="2.06998319" z3="5.53269455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.3286311" y3="2.0822755" z3="6.08389085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87583284" y3="0.53372511" z3="4.59993302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63635375" y3="-0.23357953" z3="5.35693516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1557209" y3="0.39167458" z3="3.7716123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29112843" y3="0.28802442" z3="4.06485605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3338741" y3="-0.72405804" z3="3.62065238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47494976" y3="0.99994875" z3="3.23404015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43397727" y3="0.41829245" z3="5.08456937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38876311" y3="0.35675432" z3="4.53278388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39932433" y3="1.40049017" z3="5.5884234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48051363" y3="-0.70117459" z3="6.13452152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47545872" y3="-1.70777184" z3="8.21802654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41175729" y3="-2.29615636" z3="8.22074603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32374124" y3="-1.33647665" z3="9.25361047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31111019" y3="-2.65847714" z3="7.88509021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22096429" y3="-3.43508907" z3="8.67502818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36533874" y3="-2.0777017" z3="7.90838506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45650243" y3="-3.34329261" z3="6.52630754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.50073868" y3="-2.56600056" z3="5.74096293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43700057" y3="-3.84389361" z3="6.48150671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35055265" y3="-4.34779889" z3="6.18894342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.60728628" y3="-4.8485609" z3="5.23473404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32753013" y3="-5.14600602" z3="6.95664373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04269571" y3="-3.72969327" z3="6.06251111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.03479091" y3="-2.89704519" z3="5.33478513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39396829" y3="-3.32059427" z3="7.02416871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.78649295" y3="-4.47155005" z3="5.72396955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29712858" y3="-1.63433012" z3="5.96406093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64434678" y3="-0.56260726" z3="7.26278619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84887161" y3="0.18888562" z3="7.2403655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79844182" y3="2.31473057" z3="7.71159603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50502344" y3="2.66184899" z3="6.93314327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96878434" y3="3.03617279" z3="7.77776718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33896738" y3="2.3130409" z3="8.6782816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25005892" y3="0.92690425" z3="7.38442708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08632395" y3="0.21018501" z3="7.2868799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75390225" y3="0.94877068" z3="6.40117177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25928378" y3="0.38835189" z3="8.41518124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.12522094" y3="-0.69392684" z3="8.25711061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.6743691" y3="0.51706702" z3="9.43964979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89186813" y3="1.07200955" z3="8.39988029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68803199" y3="2.15471809" z3="7.8522903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23040276" y3="0.73631992" z3="9.23763684">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6767,1.9228,5.2062;-.9153,2.7132,4.4691;.3681,2.07,5.5327;-1.3286,2.0823,6.0839;-.8758,.5337,4.5999;-.6364,-.2336,5.3569;-.1557,.3917,3.7716;-2.2911,.288,4.0649;-2.3339,-.7241,3.6207;-2.4749,.9999,3.234;-3.434,.4183,5.0846;-4.3888,.3568,4.5328;-3.3993,1.4005,5.5884;-3.4805,-.7012,6.1345;-2.4755,-1.7078,8.218;-3.4118,-2.2962,8.2207;-2.3237,-1.3365,9.2536;-1.3111,-2.6585,7.8851;-1.221,-3.4351,8.675;-.3653,-2.0777,7.9084;-1.4565,-3.3433,6.5263;-1.5007,-2.566,5.741;-2.437,-3.8439,6.4815;-.3506,-4.3478,6.1889;-.6073,-4.8486,5.2347;-.3275,-5.146,6.9566;1.0427,-3.7297,6.0625;1.0348,-2.897,5.3348;1.394,-3.3206,7.0242;1.7865,-4.4716,5.724;-4.2971,-1.6343,5.9641;-2.6443,-.5626,7.2628;-1.8489,.1889,7.2404;-6.7984,2.3147,7.7116;-7.505,2.6618,6.9331;-5.9688,3.0362,7.7778;-7.339,2.313,8.6783;-6.2501,.9269,7.3844;-7.0863,.2102,7.2869;-5.7539,.9488,6.4012;-5.2593,.3884,8.4152;-5.1252,-.6939,8.2571;-5.6744,.5171,9.4396;-3.8919,1.072,8.3999;-3.688,2.1547,7.8523;-3.2304,.7363,9.2376;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723380331967</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003456501757 0.000811648842 0.030138472115 0.008511146706</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033443464 -0.001506879 0.000272560 0.000834221 0.001407828 0.001727457 0.002652699 0.003031051 0.004151681 0.005051913 0.005675929 0.008460272 0.008838720 0.009223524 0.009823639 0.010758105 0.011760966 0.012211581 0.014267064 0.016586803 0.017157871 0.018465954 0.020502644 0.022163879 0.024021840 0.025977007 0.027986677 0.029772899 0.037336776 0.039944407 0.041585634 0.046464877 0.047229105 0.050113386 0.050260405 0.051614812 0.053649691 0.055826906 0.056491617 0.057009151 0.058698806 0.059934831 0.062917309 0.063567476 0.065507350 0.067015151 0.068101737 0.072385878 0.074420251 0.075275454 0.078243972 0.081279860 0.081903605 0.084014500 0.084837326 0.089694876 0.094524367 0.098389869 0.103358930 0.108018150 0.112995758 0.114742064 0.116306321 0.117881748 0.121575108 0.122740193 0.132353873 0.135788028 0.138297166 0.141992683 0.143129091 0.148398779 0.153820385 0.157661074 0.170064571 0.171473569 0.179040803 0.183887859 0.185922992 0.194392989 0.202365332 0.212756223 0.220551615 0.224690196 0.230238942 0.244725783 0.258949682 0.267828697 0.290663717 0.323912027 0.329012839 0.334202527 0.370595453 0.431948157 0.443172402 0.476217362 0.521581051 0.578585785 0.597954130 0.623695467 0.658198606 0.699827516 0.735654712 0.748434286 0.757483838 0.760088428 0.774218055 0.784183162 0.794974827 0.803870854 0.812548728 0.817994543 0.822005915 0.835740931 0.851471816 0.862332672 0.865142672 0.875939725 0.885541280 0.902324562 0.909782474 0.919517759 0.921805965 0.924582686 0.934800733 0.961435760 0.981034226 0.992629016 1.011598754 1.052830115 1.421439250 1.512527106</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">190</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66627314" y3="1.91931745" z3="5.21213495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.9000005" y3="2.71217646" z3="4.47646171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.38100354" y3="2.06067498" z3="5.5383019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.31861809" y3="2.07892456" z3="6.08810253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8708634" y3="0.53282119" z3="4.60278564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63629634" y3="-0.23698623" z3="5.35828856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15138625" y3="0.38911256" z3="3.77161806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28667065" y3="0.29477597" z3="4.06602455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33514992" y3="-0.71558257" z3="3.61417563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46799699" y3="1.01280526" z3="3.23942536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42932454" y3="0.42452272" z3="5.08498108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38278838" y3="0.36538459" z3="4.53255728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39016857" y3="1.40752525" z3="5.59159454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47611725" y3="-0.69727631" z3="6.13265927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47324286" y3="-1.70312009" z3="8.21708824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41099547" y3="-2.29090585" z3="8.22385946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31641509" y3="-1.33220848" z3="9.25483348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.30931021" y3="-2.65563071" z3="7.88294332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.21988996" y3="-3.43180922" z3="8.67344387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36715584" y3="-2.07648054" z3="7.90842956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46132314" y3="-3.34319448" z3="6.52595488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.50612558" y3="-2.57076901" z3="5.73882074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.44743371" y3="-3.84375841" z3="6.49342216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35842971" y3="-4.34879897" z3="6.18695142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.61545874" y3="-4.8519255" z3="5.23692357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32935395" y3="-5.14600646" z3="6.95717676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0339909" y3="-3.73098203" z3="6.05231972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.02354667" y3="-2.90072653" z3="5.32294366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3941041" y3="-3.32023431" z3="7.0128177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.77637596" y3="-4.47613362" z3="5.70739218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29094947" y3="-1.63221548" z3="5.95949208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64255015" y3="-0.55796218" z3="7.26019472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84910033" y3="0.19525587" z3="7.24211305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80858771" y3="2.30305381" z3="7.69740932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5174434" y3="2.63303117" z3="6.9155788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.98483798" y3="3.03225893" z3="7.75672064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34848973" y3="2.31080576" z3="8.66441491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25008636" y3="0.91364045" z3="7.38910174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08081605" y3="0.18788903" z3="7.30456493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75668921" y3="0.92468284" z3="6.40480788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25760135" y3="0.3935702" z3="8.42834761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11627564" y3="-0.6917185" z3="8.28724909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67502759" y3="0.53271388" z3="9.4500879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89487967" y3="1.08368232" z3="8.40416594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69644198" y3="2.16530634" z3="7.85199401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22642508" y3="0.75095011" z3="9.23721385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6663,1.9193,5.2121;-.9,2.7122,4.4765;.381,2.0607,5.5383;-1.3186,2.0789,6.0881;-.8709,.5328,4.6028;-.6363,-.237,5.3583;-.1514,.3891,3.7716;-2.2867,.2948,4.066;-2.3351,-.7156,3.6142;-2.468,1.0128,3.2394;-3.4293,.4245,5.085;-4.3828,.3654,4.5326;-3.3902,1.4075,5.5916;-3.4761,-.6973,6.1327;-2.4732,-1.7031,8.2171;-3.411,-2.2909,8.2239;-2.3164,-1.3322,9.2548;-1.3093,-2.6556,7.8829;-1.2199,-3.4318,8.6734;-.3672,-2.0765,7.9084;-1.4613,-3.3432,6.526;-1.5061,-2.5708,5.7388;-2.4474,-3.8438,6.4934;-.3584,-4.3488,6.187;-.6155,-4.8519,5.2369;-.3294,-5.146,6.9572;1.034,-3.731,6.0523;1.0235,-2.9007,5.3229;1.3941,-3.3202,7.0128;1.7764,-4.4761,5.7074;-4.2909,-1.6322,5.9595;-2.6426,-.558,7.2602;-1.8491,.1953,7.2421;-6.8086,2.3031,7.6974;-7.5174,2.633,6.9156;-5.9848,3.0323,7.7567;-7.3485,2.3108,8.6644;-6.2501,.9136,7.3891;-7.0808,.1879,7.3046;-5.7567,.9247,6.4048;-5.2576,.3936,8.4283;-5.1163,-.6917,8.2872;-5.675,.5327,9.4501;-3.8949,1.0837,8.4042;-3.6964,2.1653,7.852;-3.2264,.751,9.2372;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723382133908</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003230909824 0.000809573898 0.027671865294 0.008512823463</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033422631 -0.001473249 0.000275815 0.000835063 0.001411023 0.001732594 0.002663065 0.003036223 0.004157048 0.005084460 0.005670266 0.008457868 0.008855102 0.009309119 0.009822605 0.010760818 0.011772113 0.012216345 0.014289977 0.016620709 0.017159024 0.018485142 0.020501996 0.022177080 0.024071917 0.025978339 0.027992753 0.029802059 0.037457869 0.039948737 0.041704465 0.046464290 0.047402226 0.050130956 0.050353971 0.051614295 0.053678218 0.055841666 0.056629721 0.057138893 0.058811647 0.060009028 0.062917045 0.063568340 0.065546986 0.067016956 0.068107732 0.072386347 0.074549681 0.075358093 0.078277843 0.081342050 0.081930970 0.084012810 0.084825806 0.089667894 0.094651104 0.098388905 0.103424211 0.108075087 0.113000293 0.114796307 0.116306761 0.117877867 0.121610527 0.122747260 0.132404077 0.135810247 0.138561342 0.142052652 0.143287745 0.148428181 0.154059470 0.157698448 0.170124875 0.171482314 0.179044686 0.183909912 0.185943115 0.194404581 0.202364584 0.212764087 0.220585795 0.224786626 0.230322883 0.244716199 0.259039935 0.267831712 0.290623037 0.324050015 0.329047576 0.334187911 0.370597736 0.431953421 0.443181776 0.476965561 0.521582090 0.578670836 0.597954047 0.623700704 0.658508083 0.699907007 0.735653366 0.748485598 0.757517225 0.760210397 0.774338374 0.785125076 0.795331049 0.803881267 0.812583128 0.817993362 0.822419719 0.835962029 0.851484435 0.862673183 0.865158167 0.875942638 0.885589274 0.903116491 0.909868803 0.919599525 0.921832946 0.924744816 0.934904697 0.961507175 0.981034309 0.992889960 1.011752518 1.052820308 1.421505815 1.512781446</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">191</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65441046" y3="1.91398705" z3="5.21756694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.88195343" y3="2.71236092" z3="4.48525089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.39186943" y3="2.04725036" z3="5.54814717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.30821853" y3="2.07410294" z3="6.0917247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86632911" y3="0.53093106" z3="4.60197829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63458858" y3="-0.24327158" z3="5.35492344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1467497" y3="0.387491" z3="3.77261968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28372122" y3="0.30083781" z3="4.06491372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33475987" y3="-0.7077848" z3="3.61430383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46061446" y3="1.01940234" z3="3.23926914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42532945" y3="0.43209516" z3="5.08586242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38042039" y3="0.37473978" z3="4.5342533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38761467" y3="1.41360324" z3="5.5910716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47229051" y3="-0.69176181" z3="6.13189925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47086533" y3="-1.69862191" z3="8.21748625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.40951947" y3="-2.28348931" z3="8.22293364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31596011" y3="-1.32493423" z3="9.25230547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31170639" y3="-2.65565579" z3="7.88557565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22315784" y3="-3.42910833" z3="8.67781995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.36480732" y3="-2.07797698" z3="7.90376232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46660274" y3="-3.3446385" z3="6.53014098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.51696085" y3="-2.56962829" z3="5.74278462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.44806675" y3="-3.84442156" z3="6.4942092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36376185" y3="-4.35020594" z3="6.18731092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.63042255" y3="-4.85807723" z3="5.2396863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.3307866" y3="-5.1426203" z3="6.96053534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.02692248" y3="-3.73028051" z3="6.03963606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.00887664" y3="-2.90615624" z3="5.30214086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3860728" y3="-3.3089352" z3="6.99293149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.76940166" y3="-4.47384036" z3="5.70241445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28459231" y3="-1.62798773" z3="5.95370387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63488319" y3="-0.55726907" z3="7.25875238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84791778" y3="0.20387894" z3="7.24493788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81640487" y3="2.28817826" z3="7.68627983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52633935" y3="2.6053593" z3="6.89934543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.996427" y3="3.02266854" z3="7.73321336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35545024" y3="2.30479962" z3="8.65265016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25107077" y3="0.89846556" z3="7.39469137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.07884597" y3="0.17114664" z3="7.31577945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75294785" y3="0.90011801" z3="6.41087511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25574227" y3="0.39745454" z3="8.43965803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1058117" y3="-0.6855329" z3="8.31228054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67460136" y3="0.54710014" z3="9.46032525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89898731" y3="1.09774572" z3="8.41332505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70549195" y3="2.17623909" z3="7.85748402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22197972" y3="0.76269877" z3="9.23912863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6544,1.914,5.2176;-.882,2.7124,4.4853;.3919,2.0473,5.5481;-1.3082,2.0741,6.0917;-.8663,.5309,4.602;-.6346,-.2433,5.3549;-.1467,.3875,3.7726;-2.2837,.3008,4.0649;-2.3348,-.7078,3.6143;-2.4606,1.0194,3.2393;-3.4253,.4321,5.0859;-4.3804,.3747,4.5343;-3.3876,1.4136,5.5911;-3.4723,-.6918,6.1319;-2.4709,-1.6986,8.2175;-3.4095,-2.2835,8.2229;-2.316,-1.3249,9.2523;-1.3117,-2.6557,7.8856;-1.2232,-3.4291,8.6778;-.3648,-2.078,7.9038;-1.4666,-3.3446,6.5301;-1.517,-2.5696,5.7428;-2.4481,-3.8444,6.4942;-.3638,-4.3502,6.1873;-.6304,-4.8581,5.2397;-.3308,-5.1426,6.9605;1.0269,-3.7303,6.0396;1.0089,-2.9062,5.3021;1.3861,-3.3089,6.9929;1.7694,-4.4738,5.7024;-4.2846,-1.628,5.9537;-2.6349,-.5573,7.2588;-1.8479,.2039,7.2449;-6.8164,2.2882,7.6863;-7.5263,2.6054,6.8993;-5.9964,3.0227,7.7332;-7.3555,2.3048,8.6527;-6.2511,.8985,7.3947;-7.0788,.1711,7.3158;-5.7529,.9001,6.4109;-5.2557,.3975,8.4397;-5.1058,-.6855,8.3123;-5.6746,.5471,9.4603;-3.899,1.0977,8.4133;-3.7055,2.1762,7.8575;-3.222,.7627,9.2391;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723378245766</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003507704468 0.000914772384 0.026159538751 0.008510872841</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033493529 -0.001537684 0.000271989 0.000830521 0.001411389 0.001738188 0.002659165 0.003047966 0.004161685 0.005103751 0.005669317 0.008457277 0.008895547 0.009386250 0.009829600 0.010765301 0.011772565 0.012224506 0.014348996 0.016618617 0.017183114 0.018509383 0.020510571 0.022209125 0.024105407 0.025991616 0.028002760 0.029826450 0.037578514 0.039963487 0.041754184 0.046465418 0.047535721 0.050141092 0.050392293 0.051616801 0.053693475 0.055840109 0.056696340 0.057343016 0.058864373 0.060004459 0.062926022 0.063578109 0.065609431 0.067017520 0.068111418 0.072380409 0.074609074 0.075530164 0.078274814 0.081367714 0.081987107 0.084014397 0.084810272 0.089639631 0.094930318 0.098392627 0.103496059 0.108196979 0.112997877 0.114836331 0.116308121 0.117874326 0.121640969 0.122773563 0.132500940 0.135822693 0.138796209 0.142156254 0.143434660 0.148433832 0.154135979 0.157728835 0.170189171 0.171486446 0.179068943 0.183952611 0.185986831 0.194472472 0.202371493 0.212766755 0.220604937 0.224855640 0.230349994 0.244704897 0.259155736 0.267834186 0.290694603 0.324229295 0.329071659 0.334181772 0.370598821 0.431971137 0.443176610 0.477677568 0.521629590 0.578826893 0.597961557 0.623715261 0.658642717 0.699963987 0.735686802 0.748600821 0.757516996 0.760275055 0.774447812 0.786057048 0.795620553 0.803933345 0.812769981 0.818021262 0.822466612 0.836145249 0.851549915 0.863250781 0.865184205 0.875959307 0.885662114 0.903977029 0.910042329 0.919598350 0.922230813 0.925081588 0.935038867 0.961503002 0.981133711 0.993044498 1.011801517 1.052854336 1.421527829 1.512975792</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">192</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64189995" y3="1.90777151" z3="5.22155787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.86498144" y3="2.70697501" z3="4.48991334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40467304" y3="2.03622897" z3="5.5520864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.29403386" y3="2.07070276" z3="6.09890117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.860546" y3="0.52679482" z3="4.60488894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63539712" y3="-0.24899331" z3="5.35703719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14098123" y3="0.38060764" z3="3.77515484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27824558" y3="0.30608145" z3="4.06582558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33611317" y3="-0.70092545" z3="3.60763492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45396567" y3="1.03155819" z3="3.24384175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41940602" y3="0.43821388" z3="5.08681963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46771031" y3="-0.68611589" z3="6.13188168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41267048" y3="-2.27792655" z3="8.22512369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31435397" y3="-1.32337299" z3="9.25565031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31375959" y3="-2.65263195" z3="7.88326709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.47373814" y3="-3.34493392" z3="6.52968576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.52654811" y3="-2.57535281" z3="5.74020385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.45795415" y3="-3.84863663" z3="6.50573264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37041764" y3="-4.34814232" z3="6.18678769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.63797084" y3="-4.8629135" z3="5.24584522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32684793" y3="-5.13696684" z3="6.96542782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.01674213" y3="-3.72454727" z3="6.02633749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.9939686" y3="-2.90751795" z3="5.28265303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38471839" y3="-3.29458016" z3="6.97539793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7597332" y3="-4.4711054" z3="5.68649726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27741041" y3="-1.62427545" z3="5.94934248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63888853" y3="-0.5477397" z3="7.26129662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.84933611" y3="0.20841052" z3="7.25115298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.82225886" y3="2.27599157" z3="7.67353379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53428137" y3="2.57919976" z3="6.88239831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.00533388" y3="3.01300562" z3="7.71531407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36440699" y3="2.30171018" z3="8.63988976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25062875" y3="0.88618585" z3="7.39821332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.07378609" y3="0.14878869" z3="7.33119056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75836194" y3="0.87795632" z3="6.41456302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25387917" y3="0.40266624" z3="8.44993629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09604628" y3="-0.68393051" z3="8.33843655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67553123" y3="0.56111071" z3="9.46735965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89928746" y3="1.10525769" z3="8.41706976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.71080446" y3="2.18337159" z3="7.85738865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21936719" y3="0.77705926" z3="9.2416822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6419,1.9078,5.2216;-.865,2.707,4.4899;.4047,2.0362,5.5521;-1.294,2.0707,6.0989;-.8605,.5268,4.6049;-.6354,-.249,5.357;-.141,.3806,3.7752;-2.2782,.3061,4.0658;-2.3361,-.7009,3.6076;-2.454,1.0316,3.2438;-3.4194,.4382,5.0868;-4.374,.3828,4.535;-3.3785,1.4202,5.5934;-3.4677,-.6861,6.1319;-2.4729,-1.6939,8.2183;-3.4127,-2.2779,8.2251;-2.3144,-1.3234,9.2557;-1.3138,-2.6526,7.8833;-1.223,-3.4266,8.6765;-.3683,-2.0771,7.9019;-1.4737,-3.3449,6.5297;-1.5265,-2.5754,5.7402;-2.458,-3.8486,6.5057;-.3704,-4.3481,6.1868;-.638,-4.8629,5.2458;-.3268,-5.137,6.9654;1.0167,-3.7245,6.0263;.994,-2.9075,5.2827;1.3847,-3.2946,6.9754;1.7597,-4.4711,5.6865;-4.2774,-1.6243,5.9493;-2.6389,-.5477,7.2613;-1.8493,.2084,7.2512;-6.8223,2.276,7.6735;-7.5343,2.5792,6.8824;-6.0053,3.013,7.7153;-7.3644,2.3017,8.6399;-6.2506,.8862,7.3982;-7.0738,.1488,7.3312;-5.7584,.878,6.4146;-5.2539,.4027,8.4499;-5.096,-.6839,8.3384;-5.6755,.5611,9.4674;-3.8993,1.1053,8.4171;-3.7108,2.1834,7.8574;-3.2194,.7771,9.2417;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723361050427</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004028733496 0.000954151978 0.026615892880 0.008511220133</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033480774 -0.002031848 0.000274897 0.000827304 0.001415761 0.001738794 0.002657522 0.003053760 0.004164650 0.005104561 0.005670967 0.008461217 0.008965711 0.009415007 0.009867945 0.010767779 0.011779894 0.012238157 0.014465789 0.016620075 0.017193481 0.018575892 0.020530414 0.022254193 0.024197397 0.026004775 0.028018821 0.029846910 0.037726250 0.039991052 0.041770175 0.046469781 0.047652521 0.050144824 0.050431134 0.051627122 0.053695080 0.055847211 0.056721622 0.057497508 0.058864207 0.060004061 0.062972562 0.063586167 0.065717630 0.067016581 0.068106880 0.072374161 0.074617189 0.075732030 0.078277705 0.081370106 0.082078312 0.084032866 0.084796417 0.089623591 0.095435679 0.098400827 0.103546633 0.108399407 0.113022180 0.114912032 0.116331194 0.117874147 0.121679475 0.123009147 0.132833993 0.135856511 0.139004614 0.142262067 0.143576438 0.148443187 0.154134479 0.157726341 0.170239401 0.171482560 0.179164816 0.183964977 0.186076849 0.194590831 0.202379836 0.212771305 0.220613867 0.224874821 0.230358738 0.244696891 0.259378289 0.267834614 0.290692427 0.324377416 0.329118905 0.334148779 0.370615931 0.431970571 0.443176993 0.478392943 0.521740363 0.579193367 0.598002637 0.623721133 0.658707609 0.700015255 0.735693084 0.748662035 0.757553113 0.760283989 0.774528690 0.786562160 0.795863725 0.803996643 0.813513913 0.818020799 0.822468384 0.836317027 0.851588941 0.863360339 0.865228428 0.876026817 0.885668572 0.905170195 0.910125227 0.919732057 0.922783241 0.925474518 0.935250909 0.961525846 0.981400452 0.993271363 1.011798807 1.052885183 1.421637468 1.513367280</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">193</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62769021" y3="1.90368467" z3="5.22432131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.84267435" y3="2.70541617" z3="4.49208825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42059252" y3="2.02300667" z3="5.55677169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28224413" y3="2.07047841" z3="6.09518069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85628403" y3="0.5235378" z3="4.60761924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63666203" y3="-0.25361009" z3="5.36045863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13695548" y3="0.37123267" z3="3.77847656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27534036" y3="0.31073933" z3="4.06823105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33607317" y3="-0.69481578" z3="3.6120903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44400196" y3="1.03552547" z3="3.24639187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.4165766" y3="0.44704163" z3="5.08839483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37011069" y3="0.39595954" z3="4.53499679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37213333" y3="1.42829148" z3="5.59613471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46754841" y3="-0.68077932" z3="6.13053221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47341001" y3="-1.69230203" z3="8.21810795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41415894" y3="-2.27498494" z3="8.22407406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.31728284" y3="-1.31975919" z3="9.25338464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31700932" y3="-2.65230354" z3="7.88642541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2267744" y3="-3.42235745" z3="8.68188104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37032304" y3="-2.07547385" z3="7.89906346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.47899615" y3="-3.34762296" z3="6.53503617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.53996445" y3="-2.57743324" z3="5.74423667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.45860542" y3="-3.85319908" z3="6.51051443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.372925" y3="-4.34855371" z3="6.18745246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.64923255" y3="-4.87018075" z3="5.25021956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.32175734" y3="-5.13103983" z3="6.96991884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.00976245" y3="-3.7184773" z3="6.01091991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97415646" y3="-2.90701549" z3="5.25921115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3770997" y3="-3.27705253" z3="6.95251574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.75538741" y3="-4.46148119" z3="5.67696242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27526079" y3="-1.61941265" z3="5.94280784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63319774" y3="-0.55053797" z3="7.26032107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8507976" y3="0.21641877" z3="7.2543428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.82877076" y3="2.26369486" z3="7.66208788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53985337" y3="2.5562493" z3="6.86941859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.01419027" y3="3.00605806" z3="7.6929304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36661552" y3="2.29872171" z3="8.62780852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25103351" y3="0.87066598" z3="7.4037162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.07291101" y3="0.13645876" z3="7.34163073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75062046" y3="0.85134043" z3="6.42005616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2536739" y3="0.40287966" z3="8.46160352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09193238" y3="-0.68063331" z3="8.36298677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67563258" y3="0.57187629" z3="9.47801321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90482659" y3="1.11538877" z3="8.42383401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.719861" y3="2.19125838" z3="7.86233297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21705567" y3="0.78355761" z3="9.24238555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6277,1.9037,5.2243;-.8427,2.7054,4.4921;.4206,2.023,5.5568;-1.2822,2.0705,6.0952;-.8563,.5235,4.6076;-.6367,-.2536,5.3605;-.137,.3712,3.7785;-2.2753,.3107,4.0682;-2.3361,-.6948,3.6121;-2.444,1.0355,3.2464;-3.4166,.447,5.0884;-4.3701,.396,4.535;-3.3721,1.4283,5.5961;-3.4675,-.6808,6.1305;-2.4734,-1.6923,8.2181;-3.4142,-2.275,8.2241;-2.3173,-1.3198,9.2534;-1.317,-2.6523,7.8864;-1.2268,-3.4224,8.6819;-.3703,-2.0755,7.8991;-1.479,-3.3476,6.535;-1.54,-2.5774,5.7442;-2.4586,-3.8532,6.5105;-.3729,-4.3486,6.1875;-.6492,-4.8702,5.2502;-.3218,-5.131,6.9699;1.0098,-3.7185,6.0109;.9742,-2.907,5.2592;1.3771,-3.2771,6.9525;1.7554,-4.4615,5.677;-4.2753,-1.6194,5.9428;-2.6332,-.5505,7.2603;-1.8508,.2164,7.2543;-6.8288,2.2637,7.6621;-7.5399,2.5562,6.8694;-6.0142,3.0061,7.6929;-7.3666,2.2987,8.6278;-6.251,.8707,7.4037;-7.0729,.1365,7.3416;-5.7506,.8513,6.4201;-5.2537,.4029,8.4616;-5.0919,-.6806,8.363;-5.6756,.5719,9.478;-3.9048,1.1154,8.4238;-3.7199,2.1913,7.8623;-3.2171,.7836,9.2424;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723340900488</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005959328112 0.001198304631 0.026240640347 0.008511884205</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033705259 -0.002654340 0.000274415 0.000823809 0.001415359 0.001741153 0.002653791 0.003047051 0.004165909 0.005109046 0.005676059 0.008468646 0.009010380 0.009423516 0.009893934 0.010771591 0.011802050 0.012240699 0.014566733 0.016631095 0.017217203 0.018596286 0.020634431 0.022277592 0.024321982 0.026023505 0.028023338 0.029860194 0.037868839 0.040020157 0.041768125 0.046475648 0.047702235 0.050143972 0.050427857 0.051658722 0.053699017 0.055891696 0.056753328 0.057628655 0.058866289 0.060036972 0.063021235 0.063585446 0.065840347 0.067016727 0.068113748 0.072379346 0.074612116 0.075902993 0.078284119 0.081378404 0.082137694 0.084067066 0.084782830 0.089628942 0.096033917 0.098441976 0.103559053 0.108592031 0.113072438 0.114948893 0.116379668 0.117873084 0.121695172 0.123501295 0.133520592 0.135919365 0.139199638 0.142405260 0.143751920 0.148460172 0.154164816 0.157737055 0.170263657 0.171480141 0.179346603 0.183983093 0.186171567 0.194876956 0.202389985 0.212810383 0.220606315 0.224901095 0.230359788 0.244682913 0.259574439 0.267839324 0.290814893 0.324552890 0.329211168 0.334136774 0.370641752 0.431969891 0.443204640 0.478880936 0.521920324 0.579600751 0.598040292 0.623723096 0.658728859 0.700051654 0.735810226 0.748689664 0.757572737 0.760286953 0.774579043 0.786765517 0.796097762 0.804045043 0.814626038 0.818022330 0.822533454 0.836438582 0.851597669 0.863648269 0.865282548 0.876145440 0.885674496 0.905809388 0.910173163 0.919866960 0.923623876 0.927058869 0.935678780 0.961653716 0.982033328 0.993404205 1.011891167 1.053490971 1.421714989 1.513651841</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">194</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61438146" y3="1.89651488" z3="5.22410485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.82490612" y3="2.69774411" z3="4.49067633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43212596" y3="2.01172044" z3="5.55766708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26629617" y3="2.07031513" z3="6.10019681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84953695" y3="0.51754478" z3="4.61006168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63488993" y3="-0.2595618" z3="5.36455614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13049058" y3="0.36104025" z3="3.78258551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26927829" y3="0.31329727" z3="4.06987459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3378147" y3="-0.69252235" z3="3.61123201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43657728" y3="1.04090242" z3="3.24869387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40948591" y3="0.45339191" z3="5.09163503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.36522322" y3="0.40658986" z3="4.5388836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36469085" y3="1.43276382" z3="5.59967473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46441823" y3="-0.67476621" z3="6.13234707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.47932729" y3="-1.68835823" z3="8.22026914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41949632" y3="-2.27086452" z3="8.22340074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.32179358" y3="-1.32048049" z3="9.25832271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32233013" y3="-2.64956188" z3="7.88538834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23010447" y3="-3.41970597" z3="8.6815414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37619501" y3="-2.07429508" z3="7.89813313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.48683853" y3="-3.34806983" z3="6.53563464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55346227" y3="-2.5811771" z3="5.74383096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.46581409" y3="-3.86013873" z3="6.52017437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37790456" y3="-4.34356045" z3="6.18761833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.65503575" y3="-4.87390872" z3="5.25779679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.31250775" y3="-5.12160266" z3="6.97589469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.99908541" y3="-3.70614411" z3="5.99550936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95641305" y3="-2.90577145" z3="5.23482157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37307652" y3="-3.25081189" z3="6.92993041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74718036" y3="-4.44976242" z3="5.66290989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27042561" y3="-1.61387997" z3="5.93934175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64193152" y3="-0.53897404" z3="7.26647389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85251478" y3="0.2166626" z3="7.26139826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.82848133" y3="2.25177135" z3="7.65124731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54230899" y3="2.53365072" z3="6.85150062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.01597392" y3="2.993842" z3="7.67654038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37182681" y3="2.29579829" z3="8.61672863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25009641" y3="0.86086903" z3="7.40583227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.069217" y3="0.11738384" z3="7.35359708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75586655" y3="0.83337819" z3="6.42441604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25251547" y3="0.40669542" z3="8.46933677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08469044" y3="-0.6806041" z3="8.38434659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67919374" y3="0.58359821" z3="9.4823058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90153609" y3="1.11528116" z3="8.42759985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.72078067" y3="2.19306208" z3="7.86501065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21569136" y3="0.79116047" z3="9.2488466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6144,1.8965,5.2241;-.8249,2.6977,4.4907;.4321,2.0117,5.5577;-1.2663,2.0703,6.1002;-.8495,.5175,4.6101;-.6349,-.2596,5.3646;-.1305,.361,3.7826;-2.2693,.3133,4.0699;-2.3378,-.6925,3.6112;-2.4366,1.0409,3.2487;-3.4095,.4534,5.0916;-4.3652,.4066,4.5389;-3.3647,1.4328,5.5997;-3.4644,-.6748,6.1323;-2.4793,-1.6884,8.2203;-3.4195,-2.2709,8.2234;-2.3218,-1.3205,9.2583;-1.3223,-2.6496,7.8854;-1.2301,-3.4197,8.6815;-.3762,-2.0743,7.8981;-1.4868,-3.3481,6.5356;-1.5535,-2.5812,5.7438;-2.4658,-3.8601,6.5202;-.3779,-4.3436,6.1876;-.655,-4.8739,5.2578;-.3125,-5.1216,6.9759;.9991,-3.7061,5.9955;.9564,-2.9058,5.2348;1.3731,-3.2508,6.9299;1.7472,-4.4498,5.6629;-4.2704,-1.6139,5.9393;-2.6419,-.539,7.2665;-1.8525,.2167,7.2614;-6.8285,2.2518,7.6512;-7.5423,2.5337,6.8515;-6.016,2.9938,7.6765;-7.3718,2.2958,8.6167;-6.2501,.8609,7.4058;-7.0692,.1174,7.3536;-5.7559,.8334,6.4244;-5.2525,.4067,8.4693;-5.0847,-.6806,8.3843;-5.6792,.5836,9.4823;-3.9015,1.1153,8.4276;-3.7208,2.1931,7.865;-3.2157,.7912,9.2488;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723322596085</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004594529412 0.001168472601 0.025412455581 0.008511236302</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033821398 -0.002620936 0.000273543 0.000821162 0.001416762 0.001738790 0.002643520 0.003049154 0.004169284 0.005120157 0.005675902 0.008475436 0.009019952 0.009423688 0.009897398 0.010777659 0.011802861 0.012243235 0.014626936 0.016647680 0.017212866 0.018607155 0.020684288 0.022282597 0.024386905 0.026031681 0.028025336 0.029859270 0.037980580 0.040026272 0.041771783 0.046509176 0.047714543 0.050162794 0.050428086 0.051694955 0.053712277 0.055958477 0.056783465 0.057697693 0.058896634 0.060066435 0.063077672 0.063584939 0.065962949 0.067015535 0.068141638 0.072386085 0.074607594 0.075941318 0.078292272 0.081416554 0.082164839 0.084125767 0.084780005 0.089711448 0.096622551 0.098472593 0.103563250 0.108698235 0.113131766 0.114996191 0.116457884 0.117863333 0.121703027 0.124006809 0.134542276 0.136125718 0.139534490 0.142591301 0.143908868 0.148491446 0.154333336 0.157868989 0.170254207 0.171476174 0.179678267 0.183982232 0.186281360 0.195211806 0.202394217 0.212829736 0.220596391 0.224893174 0.230367219 0.244672099 0.259888797 0.267857604 0.290808439 0.324631927 0.329272670 0.334251014 0.370651949 0.431971121 0.443203016 0.479257087 0.522134378 0.580077315 0.598141063 0.623723425 0.658764329 0.700094740 0.735829880 0.748690029 0.757628568 0.760324885 0.774611477 0.786782524 0.796293828 0.804074047 0.816015999 0.818076447 0.822720618 0.836620249 0.851600214 0.863642975 0.865351732 0.876277260 0.885805996 0.906372896 0.910169732 0.920210892 0.924076278 0.928542445 0.936194956 0.962015538 0.983269175 0.993443714 1.012246204 1.054057249 1.421992410 1.514173030</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">195</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.60010392" y3="1.89028971" z3="5.22523479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.80448407" y3="2.69077703" z3="4.48880358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.44937684" y3="1.99766739" z3="5.55789636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25271085" y3="2.06900323" z3="6.09534114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84556549" y3="0.51064318" z3="4.61390352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63681671" y3="-0.26610138" z3="5.37017158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12726347" y3="0.34610529" z3="3.7859458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26627592" y3="0.31443235" z3="4.0733203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33754266" y3="-0.68933399" z3="3.6142599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42811928" y3="1.04398477" z3="3.25300085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40653614" y3="0.46008527" z3="5.09352011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.35926116" y3="0.41818891" z3="4.53913671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3514066" y3="1.44062026" z3="5.60447829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46611781" y3="-0.67016218" z3="6.13221903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48423746" y3="-1.6895285" z3="8.22128522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42612312" y3="-2.27101446" z3="8.22216092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3305155" y3="-1.32223362" z3="9.25909206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32747845" y3="-2.64951666" z3="7.88799242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23240715" y3="-3.41824235" z3="8.68539311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38151936" y3="-2.07195833" z3="7.89659431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.49280596" y3="-3.35041971" z3="6.53951628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.56841533" y3="-2.58547912" z3="5.74606739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.46744183" y3="-3.86843269" z3="6.52719624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3777993" y3="-4.33968078" z3="6.18785977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.66070265" y3="-4.87863859" z3="5.26294279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.30189996" y3="-5.11043797" z3="6.98018157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.99220347" y3="-3.69197575" z3="5.97971459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.93407165" y3="-2.89704075" z3="5.21212566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3662137" y3="-3.22539944" z3="6.90710131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74485787" y3="-4.43118116" z3="5.64974212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27028277" y3="-1.60935511" z3="5.93437417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.63998439" y3="-0.54273173" z3="7.26845166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8547196" y3="0.22137835" z3="7.26725508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.83408144" y3="2.24383075" z3="7.63979649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54469566" y3="2.51813078" z3="6.84212096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.0216557" y3="2.9881361" z3="7.65928388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37384197" y3="2.29599491" z3="8.60384799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24982959" y3="0.84791715" z3="7.41049157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.06795134" y3="0.1076805" z3="7.36212595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74906225" y3="0.80827208" z3="6.4277607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25258837" y3="0.40677907" z3="8.4796065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.08583875" y3="-0.67815528" z3="8.40569979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67748377" y3="0.59343427" z3="9.49113865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90574099" y3="1.12246118" z3="8.43312954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.72421507" y3="2.19737336" z3="7.86949829">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21517053" y3="0.79428989" z3="9.2511093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6001,1.8903,5.2252;-.8045,2.6908,4.4888;.4494,1.9977,5.5579;-1.2527,2.069,6.0953;-.8456,.5106,4.6139;-.6368,-.2661,5.3702;-.1273,.3461,3.7859;-2.2663,.3144,4.0733;-2.3375,-.6893,3.6143;-2.4281,1.044,3.253;-3.4065,.4601,5.0935;-4.3593,.4182,4.5391;-3.3514,1.4406,5.6045;-3.4661,-.6702,6.1322;-2.4842,-1.6895,8.2213;-3.4261,-2.271,8.2222;-2.3305,-1.3222,9.2591;-1.3275,-2.6495,7.888;-1.2324,-3.4182,8.6854;-.3815,-2.072,7.8966;-1.4928,-3.3504,6.5395;-1.5684,-2.5855,5.7461;-2.4674,-3.8684,6.5272;-.3778,-4.3397,6.1879;-.6607,-4.8786,5.2629;-.3019,-5.1104,6.9802;.9922,-3.692,5.9797;.9341,-2.897,5.2121;1.3662,-3.2254,6.9071;1.7449,-4.4312,5.6497;-4.2703,-1.6094,5.9344;-2.64,-.5427,7.2685;-1.8547,.2214,7.2673;-6.8341,2.2438,7.6398;-7.5447,2.5181,6.8421;-6.0217,2.9881,7.6593;-7.3738,2.296,8.6038;-6.2498,.8479,7.4105;-7.068,.1077,7.3621;-5.7491,.8083,6.4278;-5.2526,.4068,8.4796;-5.0858,-.6782,8.4057;-5.6775,.5934,9.4911;-3.9057,1.1225,8.4331;-3.7242,2.1974,7.8695;-3.2152,.7943,9.2511;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723312850077</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005479248270 0.001178438151 0.031825149770 0.008508325038</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034041857 -0.002352140 0.000270309 0.000819999 0.001419721 0.001741338 0.002636531 0.003047875 0.004171261 0.005125118 0.005677803 0.008477371 0.009018879 0.009423899 0.009902626 0.010781435 0.011806762 0.012245648 0.014620201 0.016655008 0.017226687 0.018600373 0.020721838 0.022282124 0.024428569 0.026032504 0.028025401 0.029863855 0.038024492 0.040026353 0.041781206 0.046538196 0.047712768 0.050213653 0.050427461 0.051721528 0.053742036 0.055999929 0.056814914 0.057740972 0.058904681 0.060095899 0.063080737 0.063591940 0.066027905 0.067018901 0.068184989 0.072411464 0.074611035 0.075940559 0.078314275 0.081465139 0.082165375 0.084157880 0.084780506 0.089775046 0.096929703 0.098486852 0.103562674 0.108729499 0.113164178 0.114995362 0.116552071 0.117858627 0.121705208 0.124297205 0.135219447 0.136687002 0.139896380 0.142797830 0.144070747 0.148533943 0.154686167 0.158189072 0.170248531 0.171480521 0.179953905 0.183981731 0.186325420 0.195772308 0.202391163 0.212860278 0.220598477 0.224888085 0.230394918 0.244731867 0.260032667 0.267896199 0.290792372 0.324692617 0.329349036 0.334524957 0.370662130 0.431979719 0.443225490 0.479378751 0.522207560 0.580372905 0.598164509 0.623723452 0.658793941 0.700159455 0.735985746 0.748693053 0.757649818 0.760371615 0.774623868 0.786801041 0.796398001 0.804081597 0.816806379 0.818193774 0.823073230 0.836748456 0.851635538 0.863710341 0.865408414 0.876347841 0.886050024 0.906479126 0.910170276 0.920317991 0.924277229 0.930146235 0.936788779 0.962249286 0.984364870 0.993443463 1.012888641 1.055714079 1.422364895 1.514671138</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">196</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58673105" y3="1.88025064" z3="5.22319618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.78568062" y3="2.68026671" z3="4.48469593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.46164152" y3="1.98288565" z3="5.55643762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.2372291" y3="2.06775996" z3="6.09661374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84044043" y3="0.50081513" z3="4.61714029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63820587" y3="-0.27494733" z3="5.37654779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12263376" y3="0.32884894" z3="3.79138283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2620847" y3="0.31331596" z3="4.07615226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34216015" y3="-0.69189705" z3="3.61849404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41917034" y3="1.04157969" z3="3.25472685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40047976" y3="0.46497473" z3="5.09761959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.35682745" y3="0.43071846" z3="4.54418887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34640563" y3="1.44134221" z3="5.60863862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46438025" y3="-0.66762809" z3="6.13340568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.491839" y3="-1.6894082" z3="8.22349213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43185985" y3="-2.27243322" z3="8.21939774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33994023" y3="-1.32580542" z3="9.26345336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33335258" y3="-2.64769992" z3="7.89000601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23859261" y3="-3.41494648" z3="8.68745825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38946436" y3="-2.06876096" z3="7.89964826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.49847349" y3="-3.3503751" z3="6.54252489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.583185" y3="-2.58559353" z3="5.74962393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4696743" y3="-3.87533051" z3="6.53441289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37824934" y3="-4.33174271" z3="6.18637686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.6619258" y3="-4.87752929" z3="5.26692107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28692193" y3="-5.09876462" z3="6.9824385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9838491" y3="-3.6727691" z3="5.9631633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.91494998" y3="-2.88675671" z3="5.18907191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3614106" y3="-3.19357429" z3="6.88379887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74140271" y3="-4.40788892" z3="5.63489049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26651627" y3="-1.60733312" z3="5.92918378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64949948" y3="-0.53596635" z3="7.27470501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85847941" y3="0.21942567" z3="7.27397822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.82946277" y3="2.23657112" z3="7.6314985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.54285893" y3="2.50347105" z3="6.82543943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.01861255" y3="2.98218602" z3="7.64386222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37321845" y3="2.29773717" z3="8.59549303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24893499" y3="0.84212401" z3="7.41211256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.06755817" y3="0.09918707" z3="7.37134181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75082793" y3="0.79649173" z3="6.43343717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25377803" y3="0.40822877" z3="8.4858729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.0846636" y3="-0.6795232" z3="8.42208976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68372224" y3="0.60292538" z3="9.49514753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90271006" y3="1.1165022" z3="8.43628808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.72486431" y3="2.19532225" z3="7.87396867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21560793" y3="0.7941998" z3="9.25755083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5867,1.8803,5.2232;-.7857,2.6803,4.4847;.4616,1.9829,5.5564;-1.2372,2.0678,6.0966;-.8404,.5008,4.6171;-.6382,-.2749,5.3765;-.1226,.3288,3.7914;-2.2621,.3133,4.0762;-2.3422,-.6919,3.6185;-2.4192,1.0416,3.2547;-3.4005,.465,5.0976;-4.3568,.4307,4.5442;-3.3464,1.4413,5.6086;-3.4644,-.6676,6.1334;-2.4918,-1.6894,8.2235;-3.4319,-2.2724,8.2194;-2.3399,-1.3258,9.2635;-1.3334,-2.6477,7.89;-1.2386,-3.4149,8.6875;-.3895,-2.0688,7.8996;-1.4985,-3.3504,6.5425;-1.5832,-2.5856,5.7496;-2.4697,-3.8753,6.5344;-.3782,-4.3317,6.1864;-.6619,-4.8775,5.2669;-.2869,-5.0988,6.9824;.9838,-3.6728,5.9632;.9149,-2.8868,5.1891;1.3614,-3.1936,6.8838;1.7414,-4.4079,5.6349;-4.2665,-1.6073,5.9292;-2.6495,-.536,7.2747;-1.8585,.2194,7.274;-6.8295,2.2366,7.6315;-7.5429,2.5035,6.8254;-6.0186,2.9822,7.6439;-7.3732,2.2977,8.5955;-6.2489,.8421,7.4121;-7.0676,.0992,7.3713;-5.7508,.7965,6.4334;-5.2538,.4082,8.4859;-5.0847,-.6795,8.4221;-5.6837,.6029,9.4951;-3.9027,1.1165,8.4363;-3.7249,2.1953,7.874;-3.2156,.7942,9.2576;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723302969365</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004583640737 0.001022080378 0.033151945486 0.008510586159</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034044685 -0.002021912 0.000267175 0.000819664 0.001423445 0.001747427 0.002626652 0.003048272 0.004190298 0.005127069 0.005678923 0.008476802 0.009020393 0.009424204 0.009928400 0.010782344 0.011808386 0.012248598 0.014618349 0.016655649 0.017281315 0.018604521 0.020726443 0.022287034 0.024423844 0.026029296 0.028025745 0.029884222 0.038046331 0.040028899 0.041788045 0.046583959 0.047719819 0.050283305 0.050443813 0.051725669 0.053795673 0.056030616 0.056844139 0.057770971 0.058919597 0.060089217 0.063080342 0.063602681 0.066060813 0.067018544 0.068211683 0.072415180 0.074607985 0.075961396 0.078325117 0.081498780 0.082165363 0.084168009 0.084784065 0.089854248 0.097023111 0.098485548 0.103562471 0.108729906 0.113172904 0.114997674 0.116625306 0.117853513 0.121703994 0.124365450 0.135414336 0.137197797 0.140367745 0.143020126 0.144199584 0.148576908 0.155037219 0.158804473 0.170340350 0.171510581 0.180232229 0.184010351 0.186340733 0.196233521 0.202393886 0.212861760 0.220592088 0.224890291 0.230393164 0.244774195 0.260193040 0.267943328 0.290781927 0.324697700 0.329344453 0.334878246 0.370666683 0.431984060 0.443231616 0.479406122 0.522223569 0.580535812 0.598173295 0.623725780 0.658884240 0.700270007 0.736030419 0.748704042 0.757662507 0.760381812 0.774642771 0.786888797 0.796492346 0.804081900 0.817078844 0.818529387 0.823403474 0.836919508 0.851742711 0.863725094 0.865534018 0.876360561 0.886466362 0.906508325 0.910179812 0.920553982 0.924448260 0.930627848 0.936938347 0.962454841 0.985840606 0.993448408 1.013699348 1.056621063 1.422848235 1.515317968</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">197</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.57537884" y3="1.86665177" z3="5.22306335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.77015077" y3="2.66509688" z3="4.48186881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.47473965" y3="1.96317402" z3="5.55470338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22429839" y3="2.05939298" z3="6.09404828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8385559" y3="0.48711495" z3="4.61996203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64087378" y3="-0.28794322" z3="5.38131233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12150968" y3="0.30854148" z3="3.79476691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26123859" y3="0.30777555" z3="4.0788727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34488236" y3="-0.69537061" z3="3.62077634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41503835" y3="1.03934205" z3="3.25810228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.39925179" y3="0.46672602" z3="5.10025009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.35301277" y3="0.43753508" z3="4.54672208">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33186523" y3="1.44518587" z3="5.61389249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46942012" y3="-0.66534177" z3="6.13522335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35470242" y3="-1.33315061" z3="9.26747385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33998072" y3="-2.64834513" z3="7.8914155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24034294" y3="-3.41733074" z3="8.6887099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39650412" y3="-2.06680519" z3="7.90062489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.5019063" y3="-3.35084841" z3="6.54324198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.5950421" y3="-2.58758301" z3="5.75072335">
                           <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="-0.37291231" y3="-4.32113257" z3="6.18510676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.65745942" y3="-4.87413714" z3="5.26952965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.26981926" y3="-5.08348234" z3="6.98300237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9807707" y3="-3.64814267" z3="5.95070184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.89712392" y3="-2.86621699" z3="5.17273855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35674868" y3="-3.16042234" z3="6.86628339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74488294" y3="-4.37653996" z3="5.62133244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.26952422" y3="-1.60489315" z3="5.92663274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65429454" y3="-0.53868378" z3="7.27978189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86200259" y3="0.21680961" z3="7.28053217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.82979566" y3="2.23802498" z3="7.62374348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53820281" y3="2.50387482" z3="6.821508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.01487747" y3="2.97752541" z3="7.6364666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.37307113" y3="2.30366493" z3="8.58522249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24925333" y3="0.83867129" z3="7.41479088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.06859836" y3="0.09730431" z3="7.37606179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74762413" y3="0.78270803" z3="6.43356957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25565433" y3="0.40954545" z3="8.49223459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09159323" y3="-0.67740476" z3="8.43394415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68297861" y3="0.60988315" z3="9.4994242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90507268" y3="1.11863666" z3="8.44035066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.72300468" y3="2.19461318" z3="7.87791176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21708787" y3="0.79169008" z3="9.26148696">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5754,1.8667,5.2231;-.7702,2.6651,4.4819;.4747,1.9632,5.5547;-1.2243,2.0594,6.094;-.8386,.4871,4.62;-.6409,-.2879,5.3813;-.1215,.3085,3.7948;-2.2612,.3078,4.0789;-2.3449,-.6954,3.6208;-2.415,1.0393,3.2581;-3.3993,.4667,5.1003;-4.353,.4375,4.5467;-3.3319,1.4452,5.6139;-3.4694,-.6653,6.1352;-2.5014,-1.693,8.2256;-3.4417,-2.2763,8.2155;-2.3547,-1.3332,9.2675;-1.34,-2.6483,7.8914;-1.2403,-3.4173,8.6887;-.3965,-2.0668,7.9006;-1.5019,-3.3508,6.5432;-1.595,-2.5876,5.7507;-2.4684,-3.8859,6.5387;-.3729,-4.3211,6.1851;-.6575,-4.8741,5.2695;-.2698,-5.0835,6.983;.9808,-3.6481,5.9507;.8971,-2.8662,5.1727;1.3567,-3.1604,6.8663;1.7449,-4.3765,5.6213;-4.2695,-1.6049,5.9266;-2.6543,-.5387,7.2798;-1.862,.2168,7.2805;-6.8298,2.238,7.6237;-7.5382,2.5039,6.8215;-6.0149,2.9775,7.6365;-7.3731,2.3037,8.5852;-6.2493,.8387,7.4148;-7.0686,.0973,7.3761;-5.7476,.7827,6.4336;-5.2557,.4095,8.4922;-5.0916,-.6774,8.4339;-5.683,.6099,9.4994;-3.9051,1.1186,8.4404;-3.723,2.1946,7.8779;-3.2171,.7917,9.2615;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723298974592</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004863736911 0.000964890686 0.033362396504 0.008513983084</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034077319 -0.001868134 0.000226688 0.000826131 0.001416314 0.001749585 0.002617633 0.003049998 0.004185302 0.005126597 0.005679850 0.008475889 0.009032471 0.009422413 0.009981810 0.010783580 0.011813684 0.012251905 0.014617797 0.016671698 0.017380917 0.018658560 0.020735375 0.022296357 0.024424003 0.026027062 0.028026133 0.029910394 0.038043198 0.040046697 0.041790760 0.046610152 0.047730991 0.050325778 0.050468313 0.051725855 0.053849976 0.056033584 0.056875661 0.057794693 0.058916060 0.060086578 0.063091101 0.063605943 0.066064563 0.067031003 0.068215953 0.072419109 0.074609186 0.076012442 0.078358577 0.081514328 0.082165804 0.084165222 0.084777558 0.089847849 0.097023423 0.098493653 0.103562332 0.108732471 0.113173377 0.114999538 0.116703602 0.117850795 0.121707058 0.124377613 0.135470316 0.137564898 0.140672427 0.143258989 0.144383611 0.148582178 0.155416096 0.159521090 0.170545235 0.171583362 0.180343587 0.184013825 0.186341701 0.196974898 0.202422144 0.212867174 0.220609616 0.224884971 0.230390898 0.244949305 0.260196024 0.267976965 0.290850335 0.324697320 0.329345009 0.335413028 0.370680162 0.431984170 0.443254901 0.479405417 0.522229141 0.580567954 0.598295263 0.623732595 0.658949896 0.700389131 0.736256067 0.748721864 0.757662500 0.760382988 0.774658332 0.787010075 0.796538288 0.804084171 0.817129468 0.818673437 0.823620872 0.837032005 0.851837071 0.863748953 0.865641014 0.876360497 0.886830678 0.906528634 0.910200413 0.920642002 0.924525339 0.930957089 0.936959720 0.962491853 0.986484292 0.993451768 1.014287743 1.058110868 1.423485413 1.515932088</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">198</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56700014" y3="1.85155087" z3="5.22155835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.75780725" y3="2.65090479" z3="4.47984685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4840753" y3="1.94196345" z3="5.55232946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.21393136" y3="2.04993558" z3="6.09383315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.83878703" y3="0.47260916" z3="4.62146868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64611991" y3="-0.30193445" z3="5.38457016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12360347" y3="0.28701043" z3="3.79542736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26264858" y3="0.30137179" z3="4.08116777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35530399" y3="-0.70327881" z3="3.62422764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41123651" y3="1.03074482" z3="3.25928016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.3980897" y3="0.46655259" z3="5.10311439">
                           <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="-3.33095041" y3="1.44109772" z3="5.61626725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47151254" y3="-0.66773479" z3="6.13601529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51025305" y3="-1.69838527" z3="8.22658102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44892605" y3="-2.2842819" z3="8.21102376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36902742" y3="-1.34104991" z3="9.26975484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34542191" y3="-2.64882364" z3="7.8951727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24807308" y3="-3.41740149" z3="8.69071916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40540617" y3="-2.06370123" z3="7.90870811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.50261611" y3="-3.3497411" z3="6.54571646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.60517642" y3="-2.58453899" z3="5.7550699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.46334219" y3="-3.89276912" z3="6.53924123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3651986" y3="-4.30894236" z3="6.18108157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.64675136" y3="-4.86350414" z3="5.2662641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.25024" y3="-5.07096693" z3="6.97836559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9799978" y3="-3.62241357" z3="5.94147525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.88667981" y3="-2.84250788" z3="5.16387783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35597676" y3="-3.12979435" z3="6.85545888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.75021483" y3="-4.34317757" z3="5.61064597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27113983" y3="-1.60705468" z3="5.92308143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66352553" y3="-0.53984617" z3="7.28431743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86825775" y3="0.21288374" z3="7.28531109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.82053452" y3="2.24146725" z3="7.62094641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53025574" y3="2.50635027" z3="6.8113071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.0050671" y3="2.98398436" z3="7.6287813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3647688" y3="2.315158" z3="8.58422404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24800993" y3="0.84045646" z3="7.41511304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.07186703" y3="0.10515436" z3="7.37693526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74675541" y3="0.78345275" z3="6.43908031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25853455" y3="0.40899371" z3="8.49446481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09706119" y3="-0.67996983" z3="8.4388904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69018317" y3="0.61425861" z3="9.50142066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90274478" y3="1.10880554" z3="8.44324198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.72013281" y3="2.18939536" z3="7.88467353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.219763" y3="0.78374595" z3="9.26706922">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.567,1.8516,5.2216;-.7578,2.6509,4.4798;.4841,1.942,5.5523;-1.2139,2.0499,6.0938;-.8388,.4726,4.6215;-.6461,-.3019,5.3846;-.1236,.287,3.7954;-2.2626,.3014,4.0812;-2.3553,-.7033,3.6242;-2.4112,1.0307,3.2593;-3.3981,.4666,5.1031;-4.3549,.4444,4.5508;-3.331,1.4411,5.6163;-3.4715,-.6677,6.136;-2.5103,-1.6984,8.2266;-3.4489,-2.2843,8.211;-2.369,-1.341,9.2698;-1.3454,-2.6488,7.8952;-1.2481,-3.4174,8.6907;-.4054,-2.0637,7.9087;-1.5026,-3.3497,6.5457;-1.6052,-2.5845,5.7551;-2.4633,-3.8928,6.5392;-.3652,-4.3089,6.1811;-.6468,-4.8635,5.2663;-.2502,-5.071,6.9784;.98,-3.6224,5.9415;.8867,-2.8425,5.1639;1.356,-3.1298,6.8555;1.7502,-4.3432,5.6106;-4.2711,-1.6071,5.9231;-2.6635,-.5398,7.2843;-1.8683,.2129,7.2853;-6.8205,2.2415,7.6209;-7.5303,2.5064,6.8113;-6.0051,2.984,7.6288;-7.3648,2.3152,8.5842;-6.248,.8405,7.4151;-7.0719,.1052,7.3769;-5.7468,.7835,6.4391;-5.2585,.409,8.4945;-5.0971,-.68,8.4389;-5.6902,.6143,9.5014;-3.9027,1.1088,8.4432;-3.7201,2.1894,7.8847;-3.2198,.7837,9.2671;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723300377370</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003707971309 0.000913948046 0.033456251865 0.008512692098</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034056580 -0.001979064 0.000196275 0.000831672 0.001410243 0.001758789 0.002619401 0.003052031 0.004192009 0.005126345 0.005685234 0.008476662 0.009036361 0.009422513 0.010007077 0.010787917 0.011818958 0.012256114 0.014617141 0.016712648 0.017547335 0.018719943 0.020744323 0.022333750 0.024446570 0.026024629 0.028027491 0.029942544 0.038045600 0.040079079 0.041790765 0.046627594 0.047732012 0.050327499 0.050535811 0.051737203 0.053893632 0.056049966 0.056908377 0.057824178 0.058919435 0.060089105 0.063107245 0.063605424 0.066062663 0.067043315 0.068211685 0.072418861 0.074605432 0.076078213 0.078375096 0.081518443 0.082165279 0.084168056 0.084779905 0.089856902 0.097040735 0.098512579 0.103562513 0.108742409 0.113186658 0.115002160 0.116753473 0.117855143 0.121709431 0.124384242 0.135484881 0.137700569 0.140869688 0.143419469 0.144538861 0.148600418 0.155742823 0.160288673 0.171007003 0.171808390 0.180441542 0.184039260 0.186347395 0.197596612 0.202451432 0.212969432 0.220610657 0.224882220 0.230395533 0.245031456 0.260194839 0.267983571 0.290960514 0.324698442 0.329350486 0.335711808 0.370741661 0.431995588 0.443485650 0.479410116 0.522275952 0.580572051 0.598919704 0.623750710 0.659058567 0.700547547 0.736425788 0.748738738 0.757662977 0.760435728 0.774715155 0.787136652 0.796625691 0.804098084 0.817127252 0.818753433 0.823723728 0.837134809 0.851939134 0.863748311 0.865929381 0.876362507 0.887164914 0.906576471 0.910197887 0.920698961 0.924641396 0.930959074 0.936967670 0.962515116 0.987430407 0.993452846 1.014936116 1.058525567 1.423967580 1.516533136</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">199</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56342289" y3="1.83562055" z3="5.21967803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.75200618" y3="2.63413703" z3="4.47720685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.48765697" y3="1.92330767" z3="5.5486148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20767323" y3="2.03750143" z3="6.09329753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84196905" y3="0.45735429" z3="4.62109077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.652609" y3="-0.31754368" z3="5.38476533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.12698934" y3="0.26858245" z3="3.79738868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26700186" y3="0.29211427" z3="4.08130469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36190566" y3="-0.71099796" z3="3.62587565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41371392" y3="1.02323901" z3="3.25935574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40161808" y3="0.46397362" z3="5.10457422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.35714497" y3="0.44568" z3="4.55282783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32453675" y3="1.44038258" z3="5.61909715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48023763" y3="-0.66862516" z3="6.13777853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52030861" y3="-1.70445697" z3="8.22710519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45705922" y3="-2.29211614" z3="8.20402528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38346057" y3="-1.35167933" z3="9.27341432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35067107" y3="-2.65097004" z3="7.8956158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25113051" y3="-3.42218095" z3="8.69019288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41143953" y3="-2.06320133" z3="7.91337966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.49986793" y3="-3.34959019" z3="6.54416376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.60764154" y3="-2.58422226" z3="5.75572856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.45640038" y3="-3.90319959" z3="6.53813844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.35371585" y3="-4.29714544" z3="6.17938433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.63157474" y3="-4.85345341" z3="5.26385343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.23164344" y3="-5.05920378" z3="6.97499002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.985523" y3="-3.59721148" z3="5.9392544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.88280052" y3="-2.81578679" z3="5.16342299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.35661033" y3="-3.1040568" z3="6.85359352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.76211025" y3="-4.30972132" z3="5.60504345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28034408" y3="-1.6061708" z3="5.92385095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67195326" y3="-0.54304693" z3="7.28793579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87171076" y3="0.20281948" z3="7.28756584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81466978" y3="2.25435564" z3="7.62125911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51879659" y3="2.52668996" z3="6.8168749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.99119374" y3="2.98281264" z3="7.63584844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.36072215" y3="2.32492321" z3="8.58021864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24910741" y3="0.85026345" z3="7.41469158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.07595455" y3="0.11540627" z3="7.37573668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74582997" y3="0.78777731" z3="6.43421414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26261793" y3="0.41044307" z3="8.49513808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10896652" y3="-0.6789395" z3="8.43611469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69097576" y3="0.61403742" z3="9.50026246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90338309" y3="1.10500173" z3="8.44489352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.71407338" y3="2.1842946" z3="7.8885462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22262893" y3="0.7732584" z3="9.27057538">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5634,1.8356,5.2197;-.752,2.6341,4.4772;.4877,1.9233,5.5486;-1.2077,2.0375,6.0933;-.842,.4574,4.6211;-.6526,-.3175,5.3848;-.127,.2686,3.7974;-2.267,.2921,4.0813;-2.3619,-.711,3.6259;-2.4137,1.0232,3.2594;-3.4016,.464,5.1046;-4.3571,.4457,4.5528;-3.3245,1.4404,5.6191;-3.4802,-.6686,6.1378;-2.5203,-1.7045,8.2271;-3.4571,-2.2921,8.204;-2.3835,-1.3517,9.2734;-1.3507,-2.651,7.8956;-1.2511,-3.4222,8.6902;-.4114,-2.0632,7.9134;-1.4999,-3.3496,6.5442;-1.6076,-2.5842,5.7557;-2.4564,-3.9032,6.5381;-.3537,-4.2971,6.1794;-.6316,-4.8535,5.2639;-.2316,-5.0592,6.975;.9855,-3.5972,5.9393;.8828,-2.8158,5.1634;1.3566,-3.1041,6.8536;1.7621,-4.3097,5.605;-4.2803,-1.6062,5.9239;-2.672,-.543,7.2879;-1.8717,.2028,7.2876;-6.8147,2.2544,7.6213;-7.5188,2.5267,6.8169;-5.9912,2.9828,7.6358;-7.3607,2.3249,8.5802;-6.2491,.8503,7.4147;-7.076,.1154,7.3757;-5.7458,.7878,6.4342;-5.2626,.4104,8.4951;-5.109,-.6789,8.4361;-5.691,.614,9.5003;-3.9034,1.105,8.4449;-3.7141,2.1843,7.8885;-3.2226,.7733,9.2706;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723308622851</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003740783489 0.000921542446 0.029793673451 0.008513619889</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034057748 -0.002067362 0.000144773 0.000833413 0.001407743 0.001758419 0.002614879 0.003051694 0.004184805 0.005128012 0.005691052 0.008478796 0.009044168 0.009419162 0.010012506 0.010789797 0.011830002 0.012265479 0.014621303 0.016790400 0.017646649 0.018829818 0.020753066 0.022363664 0.024447337 0.026022809 0.028034621 0.029961324 0.038062890 0.040134540 0.041790998 0.046630130 0.047733061 0.050329438 0.050543495 0.051776377 0.053900212 0.056050146 0.056933368 0.057839108 0.058915663 0.060083905 0.063144274 0.063607687 0.066073066 0.067088222 0.068240210 0.072425796 0.074606169 0.076117865 0.078415660 0.081517760 0.082164392 0.084181500 0.084821126 0.089912931 0.097110095 0.098542232 0.103562931 0.108755763 0.113241124 0.115005513 0.116784291 0.117858219 0.121725118 0.124410550 0.135485065 0.137825195 0.140918139 0.143509431 0.144749804 0.148595389 0.156143453 0.160843852 0.171334815 0.172476370 0.180459362 0.184046389 0.186364882 0.198585934 0.202542406 0.213091942 0.220632070 0.224936454 0.230416544 0.245205646 0.260253174 0.267982861 0.291283516 0.324704882 0.329360663 0.336020241 0.370849135 0.432124478 0.443964575 0.479418174 0.522327819 0.580591059 0.600097372 0.623783653 0.659079379 0.700647586 0.736727267 0.748760076 0.757668535 0.760616771 0.774769955 0.787189410 0.796718729 0.804118555 0.817154436 0.818758403 0.823742755 0.837193711 0.851985988 0.863757002 0.866274580 0.876366612 0.887402394 0.906809445 0.910259688 0.920719305 0.924683270 0.930961460 0.937076491 0.962530326 0.987771112 0.993459408 1.015340042 1.059050068 1.424415006 1.516972979</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">200</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56204299" y3="1.82160203" z3="5.21908609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.74931391" y3="2.62151632" z3="4.47727501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.49124742" y3="1.90418989" z3="5.54641718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20516222" y3="2.02449982" z3="6.09210471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84568347" y3="0.44433765" z3="4.62048643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.6572777" y3="-0.3306789" z3="5.38397567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13354823" y3="0.25177284" z3="3.79251449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27161661" y3="0.28408246" z3="4.08224347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37324548" y3="-0.72003455" z3="3.62556839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.41608127" y3="1.01491005" z3="3.2602558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40428544" y3="0.45985419" z3="5.10529782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.36131846" y3="0.44578838" z3="4.55408442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32586369" y3="1.43444502" z3="5.61937656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48576493" y3="-0.67362152" z3="6.1378084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52767719" y3="-1.71286306" z3="8.22590169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46358869" y3="-2.30299679" z3="8.19869141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39795265" y3="-1.36092855" z3="9.27199796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35355056" y3="-2.65352267" z3="7.89750853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2534184" y3="-3.42507849" z3="8.69104727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41719304" y3="-2.06129411" z3="7.91832986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.49643466" y3="-3.35020455" z3="6.54386946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.611086" y3="-2.58337262" z3="5.75654477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.44672722" y3="-3.91150624" z3="6.53307867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34142052" y3="-4.28655828" z3="6.1761951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.61196631" y3="-4.84178721" z3="5.25864133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.21367128" y3="-5.05050678" z3="6.96948352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.99139071" y3="-3.57493972" z3="5.94163593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.88414574" y3="-2.79000617" z3="5.17118377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3601485" y3="-3.08414328" z3="6.85944801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.77332977" y3="-4.27992764" z3="5.60288214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28879633" y3="-1.60883495" z3="5.92339837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67859965" y3="-0.55032081" z3="7.28867984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8772404" y3="0.19678031" z3="7.287514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80583467" y3="2.26571925" z3="7.62624641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51017182" y3="2.54405725" z3="6.81718656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.98096712" y3="2.9985473" z3="7.63990656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3508318" y3="2.3416308" z3="8.5902324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.24926141" y3="0.85780574" z3="7.41415128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08207778" y3="0.13393586" z3="7.36927448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74865069" y3="0.80172425" z3="6.43909706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2654629" y3="0.40895853" z3="8.49136936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11798366" y3="-0.68139775" z3="8.42690826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69555657" y3="0.61283347" z3="9.4994463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90201258" y3="1.09552066" z3="8.44555147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.7083595" y3="2.17781143" z3="7.89324759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22653317" y3="0.76265738" z3="9.27274447">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.562,1.8216,5.2191;-.7493,2.6215,4.4773;.4912,1.9042,5.5464;-1.2052,2.0245,6.0921;-.8457,.4443,4.6205;-.6573,-.3307,5.384;-.1335,.2518,3.7925;-2.2716,.2841,4.0822;-2.3732,-.72,3.6256;-2.4161,1.0149,3.2603;-3.4043,.4599,5.1053;-4.3613,.4458,4.5541;-3.3259,1.4344,5.6194;-3.4858,-.6736,6.1378;-2.5277,-1.7129,8.2259;-3.4636,-2.303,8.1987;-2.398,-1.3609,9.272;-1.3536,-2.6535,7.8975;-1.2534,-3.4251,8.691;-.4172,-2.0613,7.9183;-1.4964,-3.3502,6.5439;-1.6111,-2.5834,5.7565;-2.4467,-3.9115,6.5331;-.3414,-4.2866,6.1762;-.612,-4.8418,5.2586;-.2137,-5.0505,6.9695;.9914,-3.5749,5.9416;.8841,-2.79,5.1712;1.3601,-3.0841,6.8594;1.7733,-4.2799,5.6029;-4.2888,-1.6088,5.9234;-2.6786,-.5503,7.2887;-1.8772,.1968,7.2875;-6.8058,2.2657,7.6262;-7.5102,2.5441,6.8172;-5.981,2.9985,7.6399;-7.3508,2.3416,8.5902;-6.2493,.8578,7.4142;-7.0821,.1339,7.3693;-5.7487,.8017,6.4391;-5.2655,.409,8.4914;-5.118,-.6814,8.4269;-5.6956,.6128,9.4994;-3.902,1.0955,8.4456;-3.7084,2.1778,7.8932;-3.2265,.7627,9.2727;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723322730750</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005395796555 0.000969247199 0.027025111262 0.008513625852</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034060144 -0.002273366 0.000127307 0.000843613 0.001404772 0.001758235 0.002621489 0.003051776 0.004193415 0.005127055 0.005699778 0.008480460 0.009044793 0.009419794 0.010013170 0.010799178 0.011840207 0.012284375 0.014626186 0.016857351 0.017711386 0.018859856 0.020765691 0.022402216 0.024471085 0.026023613 0.028045619 0.029973364 0.038104174 0.040187424 0.041791495 0.046629217 0.047744972 0.050349739 0.050547274 0.051837996 0.053900988 0.056069054 0.056944540 0.057848887 0.058924185 0.060084110 0.063158293 0.063633738 0.066099513 0.067127555 0.068315717 0.072458459 0.074612657 0.076126246 0.078423421 0.081520342 0.082173151 0.084203666 0.084847089 0.090017766 0.097209339 0.098581861 0.103572503 0.108767938 0.113298159 0.115007838 0.116789826 0.117874958 0.121748077 0.124464918 0.135487974 0.137869143 0.140933216 0.143576977 0.144964502 0.148597740 0.156639096 0.161254590 0.171479344 0.173733779 0.180465119 0.184061003 0.186377945 0.199462339 0.202562092 0.213334850 0.220633005 0.225010903 0.230454498 0.245234603 0.260309215 0.268047969 0.291582048 0.324714406 0.329376881 0.336058877 0.370966162 0.432430302 0.444859710 0.479418687 0.522383294 0.580632106 0.602489046 0.623820967 0.659081147 0.700692396 0.737037095 0.748774130 0.757669867 0.760941199 0.774823014 0.787210273 0.796851680 0.804137897 0.817207697 0.818767177 0.823742192 0.837219464 0.851993562 0.863757512 0.866751226 0.876372889 0.887533666 0.906964775 0.910324432 0.920766741 0.924774525 0.930981869 0.937092721 0.962577592 0.988516097 0.993510971 1.015640602 1.059114367 1.424738999 1.517182449</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">201</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.5624363" y3="1.80836599" z3="5.21595394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.74825782" y3="2.60901575" z3="4.47491399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.48980187" y3="1.88949058" z3="5.54264198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20323884" y3="2.01370758" z3="6.09202795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85092387" y3="0.43192872" z3="4.61747702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66568506" y3="-0.34418693" z3="5.3808257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13837054" y3="0.2383635" z3="3.79316999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27795243" y3="0.27565834" z3="4.08011291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38051556" y3="-0.72765996" z3="3.62640769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42069744" y3="1.00573021" z3="3.2573893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40955894" y3="0.45557422" z3="5.10519847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.36652959" y3="0.44335033" z3="4.55489161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32776787" y3="1.43034719" z3="5.61938741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49338383" y3="-0.67667231" z3="6.1384756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53449266" y3="-1.71930472" z3="8.22423467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46760233" y3="-2.31189137" z3="8.19085667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40747196" y3="-1.37101281" z3="9.27353887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35626928" y3="-2.65647058" z3="7.89843086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25926298" y3="-3.42961459" z3="8.68971085">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42260423" y3="-2.06215384" z3="7.92743771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.48993063" y3="-3.35056009" z3="6.54322678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.60764252" y3="-2.58255651" z3="5.75866728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43722073" y3="-3.91924577" z3="6.53072491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32787502" y3="-4.27823897" z3="6.17485564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.59350268" y3="-4.83059252" z3="5.25316338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.19719452" y3="-5.04477199" z3="6.96443382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.00143019" y3="-3.55631625" z3="5.94542621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.88850478" y3="-2.76727447" z3="5.17861409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3645071" y3="-3.06851802" z3="6.86628485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.78810595" y3="-4.25335761" z3="5.6048896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29869931" y3="-1.6097161" z3="5.92562836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68576608" y3="-0.55367567" z3="7.28953666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87950071" y3="0.1859704" z3="7.28612365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79986626" y3="2.28309257" z3="7.63373022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50135825" y3="2.57108236" z3="6.83101139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9678895" y3="3.00238568" z3="7.65574044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34482529" y3="2.35007735" z3="8.59253294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25213841" y3="0.8754524" z3="7.41246383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08845641" y3="0.15105277" z3="7.36506824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74789065" y3="0.81696569" z3="6.43073328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27102661" y3="0.41042887" z3="8.48835966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.13034946" y3="-0.68090142" z3="8.41477027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69737618" y3="0.60756972" z3="9.49493508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90201943" y3="1.08846394" z3="8.44425053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70247653" y3="2.17133884" z3="7.89541715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23029199" y3="0.74973573" z3="9.2742168">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5624,1.8084,5.216;-.7483,2.609,4.4749;.4898,1.8895,5.5426;-1.2032,2.0137,6.092;-.8509,.4319,4.6175;-.6657,-.3442,5.3808;-.1384,.2384,3.7932;-2.278,.2757,4.0801;-2.3805,-.7277,3.6264;-2.4207,1.0057,3.2574;-3.4096,.4556,5.1052;-4.3665,.4434,4.5549;-3.3278,1.4303,5.6194;-3.4934,-.6767,6.1385;-2.5345,-1.7193,8.2242;-3.4676,-2.3119,8.1909;-2.4075,-1.371,9.2735;-1.3563,-2.6565,7.8984;-1.2593,-3.4296,8.6897;-.4226,-2.0622,7.9274;-1.4899,-3.3506,6.5432;-1.6076,-2.5826,5.7587;-2.4372,-3.9192,6.5307;-.3279,-4.2782,6.1749;-.5935,-4.8306,5.2532;-.1972,-5.0448,6.9644;1.0014,-3.5563,5.9454;.8885,-2.7673,5.1786;1.3645,-3.0685,6.8663;1.7881,-4.2534,5.6049;-4.2987,-1.6097,5.9256;-2.6858,-.5537,7.2895;-1.8795,.186,7.2861;-6.7999,2.2831,7.6337;-7.5014,2.5711,6.831;-5.9679,3.0024,7.6557;-7.3448,2.3501,8.5925;-6.2521,.8755,7.4125;-7.0885,.1511,7.3651;-5.7479,.817,6.4307;-5.271,.4104,8.4884;-5.1303,-.6809,8.4148;-5.6974,.6076,9.4949;-3.902,1.0885,8.4443;-3.7025,2.1713,7.8954;-3.2303,.7497,9.2742;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723336527871</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005857007208 0.000994439584 0.024227533423 0.008511656698</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034115626 -0.002336610 0.000112150 0.000846288 0.001407950 0.001761306 0.002627160 0.003056276 0.004216807 0.005130439 0.005705953 0.008482142 0.009045349 0.009415801 0.010049623 0.010795158 0.011853181 0.012308853 0.014628584 0.016947125 0.017714289 0.018866661 0.020778089 0.022411790 0.024459617 0.026025910 0.028058049 0.029981865 0.038141672 0.040221494 0.041794442 0.046640225 0.047764019 0.050402135 0.050546548 0.051898226 0.053914839 0.056075523 0.056945316 0.057847547 0.058923722 0.060094978 0.063159689 0.063695853 0.066162852 0.067170875 0.068416872 0.072489784 0.074618473 0.076125953 0.078427691 0.081531202 0.082195499 0.084227379 0.084865225 0.090167073 0.097267230 0.098607521 0.103591799 0.108772024 0.113367193 0.115011389 0.116789514 0.117896152 0.121792456 0.124486061 0.135501784 0.137924303 0.140936610 0.143605876 0.145167426 0.148597673 0.157114135 0.161370778 0.171585183 0.175096570 0.180467228 0.184066990 0.186390920 0.200428260 0.202593312 0.213624310 0.220638254 0.225152466 0.230501971 0.245271594 0.260469395 0.268278636 0.292159407 0.324734265 0.329388006 0.336099249 0.371067258 0.433082130 0.446285722 0.479420011 0.522398745 0.580725628 0.605546600 0.623843300 0.659143331 0.700694579 0.737127196 0.748774247 0.757672826 0.761300070 0.774851974 0.787210129 0.796989691 0.804138394 0.817332262 0.818869231 0.823754360 0.837221391 0.852000357 0.863765544 0.867464826 0.876392988 0.887575358 0.907105514 0.910424739 0.920920528 0.924799782 0.930991944 0.937112803 0.962879121 0.988870799 0.993552431 1.015746337 1.059153448 1.424801146 1.517209097</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">202</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56351431" y3="1.79612918" z3="5.21497097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.74814875" y3="2.5966747" z3="4.47378283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.49079212" y3="1.87400617" z3="5.53970196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20371428" y3="2.00130479" z3="6.08950397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8553431" y3="0.42085852" z3="4.61597813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66941815" y3="-0.35613616" z3="5.37812736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14569289" y3="0.22521633" z3="3.78640636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28330683" y3="0.26846745" z3="4.08004437">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39022639" y3="-0.73471671" z3="3.62347001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.42567535" y3="1.00079239" z3="3.25839827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41377643" y3="0.4510952" z3="5.10482287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37125645" y3="0.44206722" z3="4.55476691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.32710173" y3="1.42641422" z3="5.61937441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50053731" y3="-0.68109491" z3="6.13802879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54020687" y3="-1.72802405" z3="8.22219814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47287902" y3="-2.32204383" z3="8.18447403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41984029" y3="-1.38027973" z3="9.27109403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35747357" y3="-2.66049559" z3="7.89839394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25649585" y3="-3.435129" z3="8.69007123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42394682" y3="-2.06255234" z3="7.92771845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.48435405" y3="-3.35239709" z3="6.54065211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.6058119" y3="-2.58298794" z3="5.75738203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42663832" y3="-3.92778189" z3="6.52380811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3148527" y3="-4.2701601" z3="6.1737715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.57243692" y3="-4.82170755" z3="5.24995696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.18171176" y3="-5.03909438" z3="6.96131126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.01036923" y3="-3.53922548" z3="5.95380308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.89659428" y3="-2.74499073" z3="5.19426484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36935936" y3="-3.05748132" z3="6.87973576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.80203866" y3="-4.23017401" z3="5.60704064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30980551" y3="-1.61099962" z3="5.92647239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68937469" y3="-0.56282381" z3="7.28781683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88208551" y3="0.17715447" z3="7.28341247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79486842" y3="2.29682356" z3="7.64321043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49524645" y3="2.59530989" z3="6.83921279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96085116" y3="3.0173058" z3="7.66800143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3410354" y3="2.365565" z3="8.60799907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25377625" y3="0.88513109" z3="7.41157121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09525565" y3="0.17126727" z3="7.35816316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75662571" y3="0.83785977" z3="6.43548329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27377168" y3="0.4093041" z3="8.4809037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1410443" y3="-0.68180436" z3="8.3979329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69917826" y3="0.60396609" z3="9.49241534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90315122" y3="1.08311905" z3="8.44266338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69768435" y3="2.16624192" z3="7.89669416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23500786" y3="0.74048265" z3="9.27288238">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5635,1.7961,5.215;-.7481,2.5967,4.4738;.4908,1.874,5.5397;-1.2037,2.0013,6.0895;-.8553,.4209,4.616;-.6694,-.3561,5.3781;-.1457,.2252,3.7864;-2.2833,.2685,4.08;-2.3902,-.7347,3.6235;-2.4257,1.0008,3.2584;-3.4138,.4511,5.1048;-4.3713,.4421,4.5548;-3.3271,1.4264,5.6194;-3.5005,-.6811,6.138;-2.5402,-1.728,8.2222;-3.4729,-2.322,8.1845;-2.4198,-1.3803,9.2711;-1.3575,-2.6605,7.8984;-1.2565,-3.4351,8.6901;-.4239,-2.0626,7.9277;-1.4844,-3.3524,6.5407;-1.6058,-2.583,5.7574;-2.4266,-3.9278,6.5238;-.3149,-4.2702,6.1738;-.5724,-4.8217,5.25;-.1817,-5.0391,6.9613;1.0104,-3.5392,5.9538;.8966,-2.745,5.1943;1.3694,-3.0575,6.8797;1.802,-4.2302,5.607;-4.3098,-1.611,5.9265;-2.6894,-.5628,7.2878;-1.8821,.1772,7.2834;-6.7949,2.2968,7.6432;-7.4952,2.5953,6.8392;-5.9609,3.0173,7.668;-7.341,2.3656,8.608;-6.2538,.8851,7.4116;-7.0953,.1713,7.3582;-5.7566,.8379,6.4355;-5.2738,.4093,8.4809;-5.141,-.6818,8.3979;-5.6992,.604,9.4924;-3.9032,1.0831,8.4427;-3.6977,2.1662,7.8967;-3.235,.7405,9.2729;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723350224695</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006321742355 0.001041214102 0.026225271452 0.008512662941</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034122887 -0.002352538 0.000106870 0.000850255 0.001406476 0.001761291 0.002631992 0.003063524 0.004228515 0.005128040 0.005709240 0.008482127 0.009045715 0.009420082 0.010071982 0.010792006 0.011868843 0.012319927 0.014631200 0.016978162 0.017725473 0.018879428 0.020786917 0.022412881 0.024462153 0.026040891 0.028059943 0.029989132 0.038173618 0.040227273 0.041804560 0.046668027 0.047770812 0.050440532 0.050569499 0.051926778 0.053942469 0.056086359 0.056958224 0.057848046 0.058931628 0.060106582 0.063159204 0.063785860 0.066244323 0.067206373 0.068478740 0.072522962 0.074624551 0.076137124 0.078427949 0.081544158 0.082231860 0.084247536 0.084875714 0.090318512 0.097276690 0.098622792 0.103630925 0.108773295 0.113396396 0.115014428 0.116800925 0.117925706 0.121868761 0.124487088 0.135541920 0.137937233 0.140952887 0.143633783 0.145424113 0.148607400 0.157676282 0.161427035 0.171678109 0.176230614 0.180478749 0.184080269 0.186403316 0.201136205 0.202595493 0.213830448 0.220656628 0.225285506 0.230533025 0.245294053 0.260541865 0.268725589 0.292638247 0.324741894 0.329400957 0.336302968 0.371123126 0.433650060 0.447646552 0.479429530 0.522404975 0.580807812 0.609025747 0.623846487 0.659291521 0.700706787 0.737184356 0.748773945 0.757686993 0.761602551 0.774851584 0.787213264 0.797083782 0.804140658 0.817363025 0.819060503 0.823779799 0.837223184 0.852061917 0.863767118 0.867897725 0.876475258 0.887575461 0.907187202 0.910576662 0.921514359 0.924851490 0.931025904 0.937255953 0.963275886 0.989670684 0.993612118 1.015757170 1.059164430 1.424803496 1.517219684</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">203</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56467416" y3="1.78466189" z3="5.21157476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.74801584" y3="2.58813772" z3="4.47239706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.48888667" y3="1.85916444" z3="5.53715551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.2034192" y3="1.99158052" z3="6.08850282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86066106" y3="0.41050408" z3="4.61134636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67708458" y3="-0.36704345" z3="5.37341537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1510283" y3="0.21474359" z3="3.78467481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28924821" y3="0.26130588" z3="4.07689008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39828559" y3="-0.74166329" z3="3.62211379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43016235" y3="0.99235287" z3="3.25497071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41793224" y3="0.44563135" z3="5.10399363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37636788" y3="0.43746586" z3="4.55549968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33245472" y3="1.41930338" z3="5.61780989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50504211" y3="-0.6863786" z3="6.13740387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54437014" y3="-1.73538424" z3="8.21876865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47461541" y3="-2.33237372" z3="8.17685962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42778792" y3="-1.38979059" z3="9.26965432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3576944" y3="-2.66354887" z3="7.89875535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26095764" y3="-3.438351" z3="8.68804775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42885737" y3="-2.06282335" z3="7.93629053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.47715428" y3="-3.35370888" z3="6.54002802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.60133398" y3="-2.58370703" z3="5.75794802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41650931" y3="-3.93445585" z3="6.52003666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30135237" y3="-4.26449008" z3="6.17263044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55198886" y3="-4.81147967" z3="5.24407385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.16779947" y3="-5.03652711" z3="6.95629119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0208011" y3="-3.52501422" z3="5.96147916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.90306778" y3="-2.72532343" z3="5.20638779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37490058" y3="-3.04725973" z3="6.89171872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81620174" y3="-4.20856034" z3="5.61485232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31793432" y3="-1.61386358" z3="5.92769662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69445744" y3="-0.56803941" z3="7.28618322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88519949" y3="0.16958628" z3="7.28091057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79141793" y3="2.3143089" z3="7.65596491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49234183" y3="2.62153516" z3="6.85833332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95390263" y3="3.02897512" z3="7.68582246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33191227" y3="2.37287362" z3="8.61753416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2590868" y3="0.90499804" z3="7.41071336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10327482" y3="0.19140797" z3="7.3516061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7563325" y3="0.85769795" z3="6.42668058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27954728" y3="0.41142361" z3="8.476064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1506449" y3="-0.67990619" z3="8.380811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70212814" y3="0.59645359" z3="9.48667142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9032168" y3="1.07584941" z3="8.4407679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.692649" y3="2.1604247" z3="7.89798558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23898314" y3="0.72976291" z3="9.2725723">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5647,1.7847,5.2116;-.748,2.5881,4.4724;.4889,1.8592,5.5372;-1.2034,1.9916,6.0885;-.8607,.4105,4.6113;-.6771,-.367,5.3734;-.151,.2147,3.7847;-2.2892,.2613,4.0769;-2.3983,-.7417,3.6221;-2.4302,.9924,3.255;-3.4179,.4456,5.104;-4.3764,.4375,4.5555;-3.3325,1.4193,5.6178;-3.505,-.6864,6.1374;-2.5444,-1.7354,8.2188;-3.4746,-2.3324,8.1769;-2.4278,-1.3898,9.2697;-1.3577,-2.6635,7.8988;-1.261,-3.4384,8.688;-.4289,-2.0628,7.9363;-1.4772,-3.3537,6.54;-1.6013,-2.5837,5.7579;-2.4165,-3.9345,6.52;-.3014,-4.2645,6.1726;-.552,-4.8115,5.2441;-.1678,-5.0365,6.9563;1.0208,-3.525,5.9615;.9031,-2.7253,5.2064;1.3749,-3.0473,6.8917;1.8162,-4.2086,5.6149;-4.3179,-1.6139,5.9277;-2.6945,-.568,7.2862;-1.8852,.1696,7.2809;-6.7914,2.3143,7.656;-7.4923,2.6215,6.8583;-5.9539,3.029,7.6858;-7.3319,2.3729,8.6175;-6.2591,.905,7.4107;-7.1033,.1914,7.3516;-5.7563,.8577,6.4267;-5.2795,.4114,8.4761;-5.1506,-.6799,8.3808;-5.7021,.5965,9.4867;-3.9032,1.0758,8.4408;-3.6926,2.1604,7.898;-3.239,.7298,9.2726;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723362133398</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006170479444 0.001072074477 0.027703166473 0.008513015002</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034168390 -0.002223272 0.000102580 0.000853455 0.001407621 0.001763497 0.002631027 0.003066500 0.004228491 0.005126965 0.005711893 0.008482663 0.009045985 0.009440543 0.010078998 0.010795146 0.011884069 0.012324779 0.014634296 0.016988468 0.017767506 0.018934149 0.020795153 0.022413687 0.024476655 0.026060636 0.028060292 0.029995998 0.038185773 0.040226900 0.041816821 0.046706232 0.047771752 0.050455196 0.050600604 0.051935026 0.053962178 0.056086419 0.056985201 0.057863650 0.058931121 0.060107834 0.063162356 0.063858215 0.066327112 0.067222585 0.068495787 0.072536335 0.074629389 0.076161819 0.078434446 0.081554985 0.082273168 0.084269908 0.084935243 0.090380148 0.097277753 0.098625564 0.103676353 0.108773550 0.113399138 0.115018627 0.116831499 0.117954969 0.121976189 0.124508650 0.135608182 0.137945895 0.140971785 0.143651157 0.145704028 0.148623868 0.158061377 0.161423547 0.171771468 0.177037982 0.180498926 0.184092346 0.186419070 0.201513082 0.202606616 0.213931394 0.220674403 0.225370490 0.230536305 0.245321154 0.260621842 0.269290476 0.293213426 0.324757423 0.329410703 0.336785963 0.371143292 0.434176269 0.449007490 0.479436678 0.522422400 0.580865338 0.612309144 0.623849124 0.659491184 0.700740827 0.737232197 0.748787126 0.757716320 0.761710643 0.774857416 0.787217429 0.797109853 0.804159918 0.817375089 0.819359417 0.823809947 0.837241105 0.852187023 0.863816889 0.868410587 0.876543185 0.887592850 0.907224984 0.910657906 0.922065299 0.924860752 0.931152190 0.937491589 0.964227741 0.990348353 0.993626968 1.015773919 1.059173464 1.424837323 1.517370949</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">204</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56630547" y3="1.77460628" z3="5.20921757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.74770796" y3="2.57690301" z3="4.46956549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.48814189" y3="1.84750104" z3="5.53310905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20439475" y3="1.98141091" z3="6.08541963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86552668" y3="0.40173989" z3="4.60818993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68163092" y3="-0.3776747" z3="5.36844109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15811834" y3="0.20447313" z3="3.77756144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29565508" y3="0.25608579" z3="4.07495881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40645362" y3="-0.74563806" z3="3.6179708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4366113" y3="0.9898444" z3="3.25441203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42349583" y3="0.44197297" z3="5.10246842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38175618" y3="0.43622984" z3="4.55443128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33175253" y3="1.41710923" z3="5.61764706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51240839" y3="-0.69011695" z3="6.13560198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54871407" y3="-1.74293902" z3="8.21577724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47777822" y3="-2.34098654" z3="8.16851526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43688816" y3="-1.39778231" z3="9.2672739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35884996" y3="-2.66844774" z3="7.89961732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26093118" y3="-3.44475654" z3="8.68913855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42956001" y3="-2.06535571" z3="7.93943286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46998891" y3="-3.35654096" z3="6.53920987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.59586996" y3="-2.58514307" z3="5.75902957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40539402" y3="-3.9435403" z3="6.51571532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.2877165" y3="-4.25912081" z3="6.17378994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53276965" y3="-4.80377393" z3="5.24174501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.1533408" y3="-5.03418864" z3="6.9548034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.03222962" y3="-3.51237837" z3="5.97154973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.91527122" y3="-2.70902113" z3="5.22207394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38077109" y3="-3.04017056" z3="6.90601926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83245322" y3="-4.19055781" z3="5.62053852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32881959" y3="-1.61461459" z3="5.92784555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69552824" y3="-0.5770112" z3="7.28212118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88557483" y3="0.15912673" z3="7.2767653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78789849" y3="2.32951467" z3="7.66817663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48775356" y3="2.64923833" z3="6.87286162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9465417" y3="3.03882064" z3="7.70460712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33264305" y3="2.38457232" z3="8.63413334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26045177" y3="0.91725057" z3="7.40892658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10948363" y3="0.2121256" z3="7.34680224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76732816" y3="0.88349856" z3="6.4301227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28324963" y3="0.41005187" z3="8.46679212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16256879" y3="-0.6808669" z3="8.36053203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70339368" y3="0.58959833" z3="9.48252989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90687812" y3="1.07307649" z3="8.43721508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69081727" y3="2.15650383" z3="7.89678567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24428686" y3="0.71982762" z3="9.26844692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5663,1.7746,5.2092;-.7477,2.5769,4.4696;.4881,1.8475,5.5331;-1.2044,1.9814,6.0854;-.8655,.4017,4.6082;-.6816,-.3777,5.3684;-.1581,.2045,3.7776;-2.2957,.2561,4.075;-2.4065,-.7456,3.618;-2.4366,.9898,3.2544;-3.4235,.442,5.1025;-4.3818,.4362,4.5544;-3.3318,1.4171,5.6176;-3.5124,-.6901,6.1356;-2.5487,-1.7429,8.2158;-3.4778,-2.341,8.1685;-2.4369,-1.3978,9.2673;-1.3588,-2.6684,7.8996;-1.2609,-3.4448,8.6891;-.4296,-2.0654,7.9394;-1.47,-3.3565,6.5392;-1.5959,-2.5851,5.759;-2.4054,-3.9435,6.5157;-.2877,-4.2591,6.1738;-.5328,-4.8038,5.2417;-.1533,-5.0342,6.9548;1.0322,-3.5124,5.9715;.9153,-2.709,5.2221;1.3808,-3.0402,6.906;1.8325,-4.1906,5.6205;-4.3288,-1.6146,5.9278;-2.6955,-.577,7.2821;-1.8856,.1591,7.2768;-6.7879,2.3295,7.6682;-7.4878,2.6492,6.8729;-5.9465,3.0388,7.7046;-7.3326,2.3846,8.6341;-6.2605,.9173,7.4089;-7.1095,.2121,7.3468;-5.7673,.8835,6.4301;-5.2832,.4101,8.4668;-5.1626,-.6809,8.3605;-5.7034,.5896,9.4825;-3.9069,1.0731,8.4372;-3.6908,2.1565,7.8968;-3.2443,.7198,9.2684;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723369150695</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005200428688 0.001036031380 0.025309041588 0.008514094602</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034174388 -0.002006302 0.000102184 0.000853571 0.001407945 0.001763182 0.002630435 0.003066409 0.004232553 0.005125982 0.005713901 0.008482222 0.009046637 0.009473067 0.010079147 0.010805538 0.011904512 0.012324464 0.014639140 0.016991400 0.017826126 0.019015949 0.020806874 0.022417689 0.024537600 0.026085837 0.028064914 0.030003664 0.038189362 0.040232181 0.041819966 0.046738996 0.047773365 0.050454204 0.050605270 0.051934124 0.053966730 0.056105122 0.057032353 0.057886664 0.058931823 0.060120917 0.063164952 0.063924763 0.066399946 0.067237948 0.068496549 0.072545259 0.074635222 0.076176594 0.078442056 0.081557424 0.082309050 0.084290295 0.085041382 0.090428438 0.097294750 0.098626019 0.103698745 0.108775046 0.113410435 0.115020705 0.116863221 0.117985164 0.122119443 0.124594731 0.135731862 0.137949234 0.140972414 0.143666073 0.146015988 0.148665042 0.158428754 0.161425919 0.171870468 0.177526166 0.180522007 0.184125388 0.186439847 0.201703024 0.202631175 0.213964989 0.220716611 0.225409464 0.230539405 0.245358656 0.260658829 0.269887833 0.293711772 0.324760903 0.329456100 0.337394402 0.371152590 0.434432484 0.449820240 0.479438437 0.522477199 0.580892246 0.614782908 0.623876136 0.659599326 0.700776171 0.737301621 0.748796486 0.757736079 0.761742027 0.774898291 0.787217663 0.797109286 0.804167869 0.817381424 0.819584500 0.823856556 0.837256030 0.852366429 0.863848688 0.868588044 0.876610739 0.887658285 0.907306434 0.910777610 0.922744521 0.924876462 0.931502995 0.938259021 0.964949996 0.991341041 0.993637695 1.015908331 1.059200241 1.424962895 1.517632512</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">205</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56909956" y3="1.7657152" z3="5.20540249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.74925199" y3="2.57171152" z3="4.46805619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.48543396" y3="1.83437254" z3="5.53038264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20651134" y3="1.97303242" z3="6.08259496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87102652" y3="0.39428718" z3="4.6025561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68805766" y3="-0.38510428" z3="5.36259795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16435935" y3="0.19787842" z3="3.77284197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30107061" y3="0.25086697" z3="4.07120221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41512853" y3="-0.75084512" z3="3.61331447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44194913" y3="0.98485806" z3="3.25157548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.426707" y3="0.43654411" z3="5.10116931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38723359" y3="0.43218052" z3="4.55536616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33705198" y3="1.40959477" z3="5.61530974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51613032" y3="-0.6959441" z3="6.13405326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55254415" y3="-1.75167131" z3="8.21169469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48012976" y3="-2.35247557" z3="8.16116248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44687834" y3="-1.40736666" z3="9.26362611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35762962" y3="-2.67217281" z3="7.89877258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25922319" y3="-3.44837604" z3="8.6880849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43197172" y3="-2.06535934" z3="7.94232072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4626781" y3="-3.35942986" z3="6.5371315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.59157168" y3="-2.58772543" z3="5.75697717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.3948378" y3="-3.95133547" z3="6.51025897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27493676" y3="-4.25521564" z3="6.1741733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51046188" y3="-4.79714487" z3="5.23937151">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.14162192" y3="-5.03288031" z3="6.95272415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04232744" y3="-3.5020431" z3="5.98358936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.9240483" y3="-2.69329796" z3="5.23875954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38561777" y3="-3.03434794" z3="6.92278866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84598847" y3="-4.1746626" z3="5.63232303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33725887" y3="-1.61741476" z3="5.92767338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69979598" y3="-0.58443748" z3="7.27853193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88965026" y3="0.15255172" z3="7.27361596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7854958" y3="2.34521984" z3="7.68379087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48669362" y3="2.67454737" z3="6.89458975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94272" y3="3.05470262" z3="7.72259319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32090132" y3="2.39113339" z3="8.64974225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26674001" y3="0.93591758" z3="7.40873803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11777234" y3="0.23257338" z3="7.33679513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76672519" y3="0.90519395" z3="6.42269522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28805444" y3="0.41223454" z3="8.4606331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16886492" y3="-0.67725649" z3="8.34034442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70701683" y3="0.58023855" z3="9.47633219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90758934" y3="1.06752467" z3="8.43656497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68614081" y3="2.15167005" z3="7.89800904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24790254" y3="0.71241401" z3="9.26705725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5691,1.7657,5.2054;-.7493,2.5717,4.4681;.4854,1.8344,5.5304;-1.2065,1.973,6.0826;-.871,.3943,4.6026;-.6881,-.3851,5.3626;-.1644,.1979,3.7728;-2.3011,.2509,4.0712;-2.4151,-.7508,3.6133;-2.4419,.9849,3.2516;-3.4267,.4365,5.1012;-4.3872,.4322,4.5554;-3.3371,1.4096,5.6153;-3.5161,-.6959,6.1341;-2.5525,-1.7517,8.2117;-3.4801,-2.3525,8.1612;-2.4469,-1.4074,9.2636;-1.3576,-2.6722,7.8988;-1.2592,-3.4484,8.6881;-.432,-2.0654,7.9423;-1.4627,-3.3594,6.5371;-1.5916,-2.5877,5.757;-2.3948,-3.9513,6.5103;-.2749,-4.2552,6.1742;-.5105,-4.7971,5.2394;-.1416,-5.0329,6.9527;1.0423,-3.502,5.9836;.924,-2.6933,5.2388;1.3856,-3.0343,6.9228;1.846,-4.1747,5.6323;-4.3373,-1.6174,5.9277;-2.6998,-.5844,7.2785;-1.8897,.1526,7.2736;-6.7855,2.3452,7.6838;-7.4867,2.6745,6.8946;-5.9427,3.0547,7.7226;-7.3209,2.3911,8.6497;-6.2667,.9359,7.4087;-7.1178,.2326,7.3368;-5.7667,.9052,6.4227;-5.2881,.4122,8.4606;-5.1689,-.6773,8.3403;-5.707,.5802,9.4763;-3.9076,1.0675,8.4366;-3.6861,2.1517,7.898;-3.2479,.7124,9.2671;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723373340927</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004913644277 0.001004710351 0.028370445500 0.008512287377</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034180044 -0.001821273 0.000106895 0.000855815 0.001423586 0.001763383 0.002631139 0.003070035 0.004256521 0.005128478 0.005717909 0.008482481 0.009047140 0.009494493 0.010103106 0.010825333 0.011911491 0.012334100 0.014649443 0.017024426 0.017862917 0.019075979 0.020821382 0.022417598 0.024577747 0.026101956 0.028076716 0.030005838 0.038188932 0.040246340 0.041820276 0.046763408 0.047780224 0.050458473 0.050605265 0.051939106 0.053967701 0.056160048 0.057061474 0.057907434 0.058934672 0.060170232 0.063165926 0.063963421 0.066433515 0.067240159 0.068507615 0.072549815 0.074644127 0.076182513 0.078442015 0.081559334 0.082322293 0.084303726 0.085187590 0.090454181 0.097300643 0.098626648 0.103702219 0.108775332 0.113452187 0.115022280 0.116900120 0.118003179 0.122231545 0.124723451 0.135907733 0.137955791 0.140981418 0.143685998 0.146316607 0.148713745 0.158660315 0.161441314 0.171962766 0.177812480 0.180547953 0.184157722 0.186472707 0.201716727 0.202677941 0.213963075 0.220743728 0.225416258 0.230546992 0.245375140 0.260714200 0.270378280 0.294082621 0.324764855 0.329492100 0.338037023 0.371152120 0.434535091 0.450311754 0.479439207 0.522609828 0.580898844 0.616865648 0.623912772 0.659617995 0.700785576 0.737610188 0.748813067 0.757737749 0.761744328 0.774927314 0.787217814 0.797130383 0.804170844 0.817411835 0.819803593 0.823891619 0.837261884 0.852542414 0.863929159 0.868797099 0.876627245 0.887780473 0.907440393 0.910860176 0.923064734 0.924887809 0.931865502 0.938965806 0.965837357 0.992401365 0.993654818 1.016064249 1.059207610 1.425124069 1.517958791</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">206</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.5731226" y3="1.75975669" z3="5.2016965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.75279825" y3="2.5653144" z3="4.46497186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.48143169" y3="1.82791325" z3="5.52533685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.2095157" y3="1.96624423" z3="6.07964343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87759649" y3="0.38953403" z3="4.5968185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69398419" y3="-0.39225549" z3="5.35462574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.17241893" y3="0.19305158" z3="3.76482283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3096175" y3="0.24821315" z3="4.06717359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42308645" y3="-0.7518879" z3="3.60839193">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45112727" y3="0.98393279" z3="3.2488365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43414135" y3="0.43337902" z3="5.09858895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39339599" y3="0.42935181" z3="4.55358148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33950124" y3="1.40755675" z3="5.61466763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52223022" y3="-0.69993205" z3="6.13088456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55505941" y3="-1.7579304" z3="8.2067199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48114729" y3="-2.35958417" z3="8.15084168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45317681" y3="-1.41373577" z3="9.2600304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35842945" y3="-2.6770851" z3="7.90074079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26528401" y3="-3.45338414" z3="8.68885427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43432559" y3="-2.06905855" z3="7.95106042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45474957" y3="-3.36308671" z3="6.53864756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.58319527" y3="-2.59083634" z3="5.75994751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38447485" y3="-3.95885524" z3="6.50803416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.2616029" y3="-4.25360999" z3="6.17737087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49284498" y3="-4.79102918" z3="5.23737257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.12996783" y3="-5.03438688" z3="6.95280075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05467751" y3="-3.49483162" z3="5.99563183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.93826229" y3="-2.68385185" z3="5.25372252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39198727" y3="-3.03011754" z3="6.9383932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86235325" y3="-4.16280757" z3="5.64646439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34645751" y3="-1.61912976" z3="5.92732101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69830597" y3="-0.59309825" z3="7.27203519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88898594" y3="0.14374352" z3="7.26801885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78050185" y3="2.36037412" z3="7.69761407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48164786" y3="2.70239801" z3="6.91277706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93317452" y3="3.06122312" z3="7.74581202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32012024" y3="2.39814425" z3="8.66578868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26574176" y3="0.94982625" z3="7.40543399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12124779" y3="0.25332618" z3="7.3301051">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77403489" y3="0.9335644" z3="6.42398583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29136707" y3="0.41018432" z3="8.45017673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17819848" y3="-0.67889612" z3="8.31774886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.7087143" y3="0.56915493" z3="9.46999595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91094509" y3="1.06507455" z3="8.43324132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68382672" y3="2.14840641" z3="7.89820649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25261672" y3="0.70017907" z3="9.26295393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5731,1.7598,5.2017;-.7528,2.5653,4.465;.4814,1.8279,5.5253;-1.2095,1.9662,6.0796;-.8776,.3895,4.5968;-.694,-.3923,5.3546;-.1724,.1931,3.7648;-2.3096,.2482,4.0672;-2.4231,-.7519,3.6084;-2.4511,.9839,3.2488;-3.4341,.4334,5.0986;-4.3934,.4294,4.5536;-3.3395,1.4076,5.6147;-3.5222,-.6999,6.1309;-2.5551,-1.7579,8.2067;-3.4811,-2.3596,8.1508;-2.4532,-1.4137,9.26;-1.3584,-2.6771,7.9007;-1.2653,-3.4534,8.6889;-.4343,-2.0691,7.9511;-1.4547,-3.3631,6.5386;-1.5832,-2.5908,5.7599;-2.3845,-3.9589,6.508;-.2616,-4.2536,6.1774;-.4928,-4.791,5.2374;-.13,-5.0344,6.9528;1.0547,-3.4948,5.9956;.9383,-2.6839,5.2537;1.392,-3.0301,6.9384;1.8624,-4.1628,5.6465;-4.3465,-1.6191,5.9273;-2.6983,-.5931,7.272;-1.889,.1437,7.268;-6.7805,2.3604,7.6976;-7.4816,2.7024,6.9128;-5.9332,3.0612,7.7458;-7.3201,2.3981,8.6658;-6.2657,.9498,7.4054;-7.1212,.2533,7.3301;-5.774,.9336,6.424;-5.2914,.4102,8.4502;-5.1782,-.6789,8.3177;-5.7087,.5692,9.47;-3.9109,1.0651,8.4332;-3.6838,2.1484,7.8982;-3.2526,.7002,9.263;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723377594945</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003214857603 0.000865200924 0.026016379876 0.008516385013</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034204891 -0.001511028 0.000107273 0.000858325 0.001429242 0.001763061 0.002630077 0.003072863 0.004295734 0.005132525 0.005729163 0.008482480 0.009047765 0.009495392 0.010150170 0.010850695 0.011927790 0.012355253 0.014651706 0.017078297 0.017887129 0.019104284 0.020845897 0.022418814 0.024649554 0.026113464 0.028084285 0.030005964 0.038191204 0.040259636 0.041825143 0.046768526 0.047780347 0.050474346 0.050623649 0.051949032 0.053970836 0.056247452 0.057090386 0.057918394 0.058952020 0.060325400 0.063165779 0.063986797 0.066446357 0.067243493 0.068515855 0.072555897 0.074657271 0.076183357 0.078443078 0.081559543 0.082334682 0.084314189 0.085295495 0.090479273 0.097300821 0.098628842 0.103707215 0.108776411 0.113530226 0.115026346 0.116922308 0.118014404 0.122342243 0.124893319 0.136156003 0.137973414 0.141032568 0.143701373 0.146511399 0.148760192 0.158861123 0.161467052 0.172052545 0.177935754 0.180578278 0.184232817 0.186508803 0.201717336 0.202767444 0.213961713 0.220764097 0.225415349 0.230549799 0.245396786 0.260802856 0.270763901 0.294523146 0.324768899 0.329570657 0.338427464 0.371152091 0.434555101 0.450604451 0.479455248 0.522845702 0.580899501 0.617954651 0.623946284 0.659624694 0.700786782 0.737942734 0.748812572 0.757738071 0.761797218 0.774949224 0.787217822 0.797224567 0.804193255 0.817443613 0.819891012 0.823990409 0.837267986 0.852716462 0.864068549 0.868834921 0.876640039 0.887964461 0.907715395 0.910978833 0.923275153 0.924905367 0.932097887 0.939699707 0.966285803 0.993260993 0.993702895 1.016338342 1.059267659 1.425313955 1.518199669</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">207</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.57951504" y3="1.75607197" z3="5.19707636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.75908097" y3="2.56394932" z3="4.46215928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.47551587" y3="1.82289775" z3="5.52081845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.21596317" y3="1.96081223" z3="6.0750826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88256925" y3="0.3871569" z3="4.59013501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69701435" y3="-0.39518292" z3="5.34668928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.17855673" y3="0.19401294" z3="3.75675536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.31395542" y3="0.24517282" z3="4.06221572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4291593" y3="-0.75487478" z3="3.60072933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45775716" y3="0.98248526" z3="3.24567007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43620116" y3="0.42739796" z3="5.09623239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39973314" y3="0.42488795" z3="4.55428211">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34440541" y3="1.39988927" z3="5.61135157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52392402" y3="-0.70626489" z3="6.12828225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55823316" y3="-1.76522717" z3="8.20332233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48378523" y3="-2.36810776" z3="8.14462199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46211977" y3="-1.42037729" z3="9.25603236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35734695" y3="-2.68121083" z3="7.89999585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25994656" y3="-3.45828395" z3="8.68998689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43374871" y3="-2.07013757" z3="7.95007974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44795791" y3="-3.36649994" z3="6.53644657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.57721627" y3="-2.59328582" z3="5.75768138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37525173" y3="-3.96571934" z3="6.50234277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25130976" y3="-4.25253544" z3="6.18043058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47374366" y3="-4.78872877" z3="5.23888401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.12273852" y3="-5.03550879" z3="6.95477242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06414947" y3="-3.49080048" z3="6.01157933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95020467" y3="-2.67452535" z3="5.27475637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39421341" y3="-3.03256586" z3="6.9593083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87567972" y3="-4.15558593" z3="5.65934492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35205757" y3="-1.6230861" z3="5.92654323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70086782" y3="-0.60010368" z3="7.26714329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89144809" y3="0.13716141" z3="7.2639532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77805895" y3="2.37367002" z3="7.71555462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47966998" y3="2.72841439" z3="6.93805407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92968542" y3="3.07561294" z3="7.76701667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30946241" y3="2.40109521" z3="8.68567571">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.27091028" y3="0.96691257" z3="7.40448214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12769042" y3="0.27281389" z3="7.31715691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7739577" y3="0.95901744" z3="6.4182359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29496973" y3="0.41064049" z3="8.44170153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18235735" y3="-0.67561366" z3="8.29317911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.71206349" y3="0.55514448" z3="9.46232801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91236576" y3="1.06066305" z3="8.43180353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68041842" y3="2.14398526" z3="7.89801388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25651522" y3="0.69481702" z3="9.25998084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5795,1.7561,5.1971;-.7591,2.5639,4.4622;.4755,1.8229,5.5208;-1.216,1.9608,6.0751;-.8826,.3872,4.5901;-.697,-.3952,5.3467;-.1786,.194,3.7568;-2.314,.2452,4.0622;-2.4292,-.7549,3.6007;-2.4578,.9825,3.2457;-3.4362,.4274,5.0962;-4.3997,.4249,4.5543;-3.3444,1.3999,5.6114;-3.5239,-.7063,6.1283;-2.5582,-1.7652,8.2033;-3.4838,-2.3681,8.1446;-2.4621,-1.4204,9.256;-1.3573,-2.6812,7.9;-1.2599,-3.4583,8.69;-.4337,-2.0701,7.9501;-1.448,-3.3665,6.5364;-1.5772,-2.5933,5.7577;-2.3753,-3.9657,6.5023;-.2513,-4.2525,6.1804;-.4737,-4.7887,5.2389;-.1227,-5.0355,6.9548;1.0641,-3.4908,6.0116;.9502,-2.6745,5.2748;1.3942,-3.0326,6.9593;1.8757,-4.1556,5.6593;-4.3521,-1.6231,5.9265;-2.7009,-.6001,7.2671;-1.8914,.1372,7.264;-6.7781,2.3737,7.7156;-7.4797,2.7284,6.9381;-5.9297,3.0756,7.767;-7.3095,2.4011,8.6857;-6.2709,.9669,7.4045;-7.1277,.2728,7.3172;-5.774,.959,6.4182;-5.295,.4106,8.4417;-5.1824,-.6756,8.2932;-5.7121,.5551,9.4623;-3.9124,1.0607,8.4318;-3.6804,2.144,7.898;-3.2565,.6948,9.26;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723380197823</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002809437997 0.000795145919 0.030314215147 0.008515798911</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034204915 -0.001264633 0.000114620 0.000859545 0.001431191 0.001763242 0.002634987 0.003074664 0.004352965 0.005148732 0.005742482 0.008483971 0.009055506 0.009494342 0.010205783 0.010858574 0.011926402 0.012397950 0.014658991 0.017156806 0.017890741 0.019105716 0.020850019 0.022420133 0.024671931 0.026117307 0.028086331 0.030005897 0.038196520 0.040269137 0.041834593 0.046769978 0.047782598 0.050490104 0.050663890 0.051965700 0.053974336 0.056353026 0.057108498 0.057917866 0.058982270 0.060466293 0.063166990 0.064001522 0.066450208 0.067250013 0.068524884 0.072559944 0.074676847 0.076186942 0.078462310 0.081561013 0.082334745 0.084316300 0.085390378 0.090523986 0.097326365 0.098631202 0.103740498 0.108782218 0.113617379 0.115041353 0.116936979 0.118024863 0.122373933 0.125006026 0.136430330 0.137991316 0.141100819 0.143725747 0.146651823 0.148797171 0.159022849 0.161510940 0.172130786 0.177997384 0.180629940 0.184282577 0.186548856 0.201724024 0.202836062 0.213981329 0.220772460 0.225417932 0.230574046 0.245426860 0.260958857 0.271007662 0.294713473 0.324770844 0.329599161 0.338658434 0.371165296 0.434572446 0.450659711 0.479479776 0.523116371 0.580901968 0.618708092 0.623945925 0.659673286 0.700810276 0.738294036 0.748813345 0.757755572 0.761953455 0.774950019 0.787222274 0.797382731 0.804275069 0.817487699 0.819956115 0.824080098 0.837300772 0.852888974 0.864154298 0.868866236 0.876660138 0.888252871 0.908058297 0.911176419 0.923389087 0.925014048 0.932284107 0.940212759 0.966559376 0.993596107 0.994043163 1.016434411 1.059289376 1.425429588 1.518429264</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">208</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58693752" y3="1.75698071" z3="5.19211099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.77001983" y3="2.56531984" z3="4.45879318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.46752916" y3="1.82631568" z3="5.51492273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22238891" y3="1.95915945" z3="6.07215228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88882669" y3="0.3878521" z3="4.58313759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.70159111" y3="-0.3954008" z3="5.33827056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.18457958" y3="0.1968717" z3="3.74996343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.32148265" y3="0.2432818" z3="4.05711927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43357148" y3="-0.75624406" z3="3.5967271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46695147" y3="0.98007234" z3="3.24076721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44352211" y3="0.42343544" z3="5.09203864">
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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>
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35577647" y3="-2.6842797" z3="7.9015177">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45999041" y3="-4.78596527" z3="5.23880654">
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                        </atom>
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                        </atom>
                        <atom elementType="C" id="a27" x3="1.07495115" y3="-3.49312036" z3="6.02538392">
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                        </atom>
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                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35654334" y3="-1.62716361" z3="5.92518236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69743094" y3="-0.60740987" z3="7.26001283">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89082336" y3="0.13287665" z3="7.25756006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92272655" y3="3.0821901" z3="7.79487591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30641763" y3="2.40133106" z3="8.70401082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26948908" y3="0.98129772" z3="7.40067947">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77684745" y3="0.98933165" z3="6.41717638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29742491" y3="0.40775767" z3="8.42943946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18805142" y3="-0.67727785" z3="8.26625798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.7139855" y3="0.53898899" z3="9.45368821">
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                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91491487" y3="1.05779286" z3="8.42841569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67764226" y3="2.14098992" z3="7.89855584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26079011" y3="0.6826146" z3="9.2563237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5869,1.757,5.1921;-.77,2.5653,4.4588;.4675,1.8263,5.5149;-1.2224,1.9592,6.0722;-.8888,.3879,4.5831;-.7016,-.3954,5.3383;-.1846,.1969,3.75;-2.3215,.2433,4.0571;-2.4336,-.7562,3.5967;-2.467,.9801,3.2408;-3.4435,.4234,5.092;-4.4039,.4169,4.5506;-3.3492,1.3974,5.6083;-3.5273,-.7107,6.1241;-2.5573,-1.7692,8.1984;-3.4819,-2.3731,8.1379;-2.4638,-1.4232,9.2517;-1.3558,-2.6843,7.9015;-1.2668,-3.4608,8.6892;-.4349,-2.0732,7.9598;-1.4405,-3.3684,6.5376;-1.5654,-2.595,5.7593;-2.3684,-3.9664,6.4992;-.2424,-4.2548,6.1849;-.46,-4.786,5.2388;-.1197,-5.0404,6.9567;1.075,-3.4931,6.0254;.9662,-2.6769,5.2876;1.4013,-3.0344,6.9758;1.8866,-4.1573,5.6831;-4.3565,-1.6272,5.9252;-2.6974,-.6074,7.26;-1.8908,.1329,7.2576;-6.7739,2.3865,7.7328;-7.4774,2.7533,6.9607;-5.9227,3.0822,7.7949;-7.3064,2.4013,8.704;-6.2695,.9813,7.4007;-7.1292,.2924,7.3064;-5.7768,.9893,6.4172;-5.2974,.4078,8.4294;-5.1881,-.6773,8.2663;-5.714,.539,9.4537;-3.9149,1.0578,8.4284;-3.6776,2.141,7.8986;-3.2608,.6826,9.2563;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723377039037</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002390400859 0.000758858791 0.026711853172 0.008513456203</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034212784 -0.001086930 0.000107775 0.000859049 0.001431339 0.001763732 0.002630188 0.003074738 0.004398590 0.005158830 0.005768396 0.008484385 0.009065559 0.009523300 0.010238687 0.010856931 0.011931493 0.012400855 0.014659982 0.017200460 0.017891120 0.019109621 0.020851952 0.022424210 0.024721830 0.026120646 0.028087799 0.030008364 0.038200316 0.040279792 0.041854806 0.046770900 0.047809124 0.050496424 0.050704935 0.051972308 0.053974606 0.056441702 0.057118499 0.057918818 0.059015155 0.060656559 0.063172487 0.064004075 0.066478035 0.067259244 0.068529231 0.072567979 0.074702850 0.076200498 0.078475595 0.081562577 0.082337241 0.084317627 0.085421385 0.090559826 0.097417050 0.098635037 0.103839504 0.108793390 0.113677855 0.115150233 0.116947904 0.118041165 0.122387444 0.125104625 0.136754907 0.138010570 0.141197517 0.143758044 0.146719441 0.148807065 0.159175260 0.161574165 0.172197301 0.178021851 0.180672947 0.184387561 0.186576124 0.201736827 0.202909351 0.213980001 0.220781277 0.225441165 0.230587896 0.245480808 0.261118790 0.271156936 0.295148773 0.324778081 0.329621885 0.338708818 0.371178016 0.434601161 0.450760122 0.479523403 0.523334831 0.580906916 0.618931548 0.623967525 0.659746175 0.700855396 0.738657281 0.748821842 0.757756481 0.762245938 0.774958513 0.787235151 0.797609267 0.804591197 0.817495509 0.819958591 0.824235839 0.837441209 0.853020492 0.864489919 0.868867003 0.876710002 0.888661371 0.908507932 0.911392186 0.923414802 0.925143628 0.932304057 0.940307419 0.966641733 0.993607356 0.994358669 1.016462170 1.059316315 1.425483857 1.518563303</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">209</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59879193" y3="1.76218275" z3="5.18805505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.7858651" y3="2.57021445" z3="4.45568882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.45682887" y3="1.8357659" z3="5.50884991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23480351" y3="1.95928133" z3="6.06760009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89295691" y3="0.39328017" z3="4.57725182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69928057" y3="-0.39048051" z3="5.33057404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19000264" y3="0.20788257" z3="3.74035111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.32469264" y3="0.24266869" z3="4.05215851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43429161" y3="-0.75721888" z3="3.58952999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47507478" y3="0.98031747" z3="3.23692703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44518552" y3="0.41703493" z3="5.08900019">
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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="-3.52650367" y3="-0.71659632" z3="6.12166563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55755526" y3="-1.77195661" z3="8.19672965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48180296" y3="-2.37603928" z3="8.13572645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46542631" y3="-1.42413728" z3="9.24929433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35444896" y3="-2.68706595" z3="7.90180588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26250071" y3="-3.46441021" z3="8.69188102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43166098" y3="-2.07521409" z3="7.9588695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43464356" y3="-3.37069825" z3="6.53744641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55550701" y3="-2.59562173" z3="5.75922511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36264546" y3="-3.96795107" z3="6.49460516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.23641535" y3="-4.25863996" z3="6.18987484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45088407" y3="-4.78764334" z3="5.24138979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.12014096" y3="-5.04684175" z3="6.96092389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08369283" y3="-3.50024116" z3="6.04205804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98181123" y3="-2.67836041" z3="5.30961386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40189823" y3="-3.05018285" z3="6.99695741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.89839763" y3="-4.16502822" z3="5.69416425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35791342" y3="-1.63223203" z3="5.92546902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69825421" y3="-0.61046599" z3="7.25590662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89067079" y3="0.12806378" z3="7.25289186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77106726" y3="2.39622712" z3="7.74937277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47257987" y3="2.77781783" z3="6.98524555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91818993" y3="3.09067412" z3="7.81821041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3005502" y3="2.39887406" z3="8.72195476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.27069179" y3="0.99553632" z3="7.39745871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.13144791" y3="0.30938213" z3="7.29044233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77338507" y3="1.0160435" z3="6.41295446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29937028" y3="0.40542922" z3="8.41947877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.19152019" y3="-0.67672263" z3="8.24081871">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.71590947" y3="0.52124523" z3="9.44430905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91545577" y3="1.05213226" z3="8.42404189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67584083" y3="2.13553219" z3="7.89504703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26424383" y3="0.678415" z3="9.25197169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5988,1.7622,5.1881;-.7859,2.5702,4.4557;.4568,1.8358,5.5088;-1.2348,1.9593,6.0676;-.893,.3933,4.5773;-.6993,-.3905,5.3306;-.19,.2079,3.7404;-2.3247,.2427,4.0522;-2.4343,-.7572,3.5895;-2.4751,.9803,3.2369;-3.4452,.417,5.089;-4.4111,.4106,4.5503;-3.3573,1.3896,5.6038;-3.5265,-.7166,6.1217;-2.5576,-1.772,8.1967;-3.4818,-2.376,8.1357;-2.4654,-1.4241,9.2493;-1.3544,-2.6871,7.9018;-1.2625,-3.4644,8.6919;-.4317,-2.0752,7.9589;-1.4346,-3.3707,6.5374;-1.5555,-2.5956,5.7592;-2.3626,-3.968,6.4946;-.2364,-4.2586,6.1899;-.4509,-4.7876,5.2414;-.1201,-5.0468,6.9609;1.0837,-3.5002,6.0421;.9818,-2.6784,5.3096;1.4019,-3.0502,6.997;1.8984,-4.165,5.6942;-4.3579,-1.6322,5.9255;-2.6983,-.6105,7.2559;-1.8907,.1281,7.2529;-6.7711,2.3962,7.7494;-7.4726,2.7778,6.9852;-5.9182,3.0907,7.8182;-7.3006,2.3989,8.722;-6.2707,.9955,7.3975;-7.1314,.3094,7.2904;-5.7734,1.016,6.413;-5.2994,.4054,8.4195;-5.1915,-.6767,8.2408;-5.7159,.5212,9.4443;-3.9155,1.0521,8.424;-3.6758,2.1355,7.895;-3.2642,.6784,9.252;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723367140834</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002961217270 0.000769864583 0.026318761145 0.008508732406</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034139108 -0.001283388 0.000121465 0.000862617 0.001431437 0.001763981 0.002628565 0.003090222 0.004420376 0.005189732 0.005802071 0.008487679 0.009089605 0.009581911 0.010257857 0.010853288 0.011923760 0.012419275 0.014665572 0.017245761 0.017893915 0.019133478 0.020865694 0.022437445 0.024719787 0.026123556 0.028097565 0.030017300 0.038200353 0.040293021 0.041871401 0.046773921 0.047863716 0.050510549 0.050714845 0.051978204 0.053980161 0.056504376 0.057133315 0.057927512 0.059081335 0.060739496 0.063189561 0.064006215 0.066582667 0.067272383 0.068538696 0.072575299 0.074730137 0.076212464 0.078507225 0.081563869 0.082337857 0.084322575 0.085446298 0.090596840 0.097575173 0.098642353 0.103963798 0.108814602 0.113710594 0.115315577 0.116958821 0.118069317 0.122399046 0.125148267 0.137097185 0.138016085 0.141247215 0.143797977 0.146737355 0.148811852 0.159419311 0.161681954 0.172301650 0.178037325 0.180770645 0.184450069 0.186595645 0.201735742 0.202931515 0.214001058 0.220814093 0.225454114 0.230618915 0.245534917 0.261357787 0.271262747 0.295262478 0.324780820 0.329621978 0.338735213 0.371216146 0.434735291 0.450768909 0.479565915 0.523414217 0.580914105 0.619042038 0.624090872 0.659795342 0.700910174 0.738782349 0.748825213 0.757776044 0.762637504 0.774980818 0.787298208 0.797842942 0.804980035 0.817505633 0.819974715 0.824366697 0.837595071 0.853210558 0.864573577 0.868869461 0.876862229 0.889296847 0.908811507 0.911783449 0.923497902 0.925423584 0.932347612 0.940408999 0.966680848 0.993613695 0.994457896 1.016469676 1.059412310 1.425505128 1.518693704</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">210</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61224477" y3="1.77272727" z3="5.1837988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.80873516" y3="2.58115171" z3="4.45354176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.44188838" y3="1.85470413" z3="5.50299816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.24642406" y3="1.9651781" z3="6.06773234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89933572" y3="0.40151164" z3="4.57259773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.702182" y3="-0.38081559" z3="5.32592139">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1941435" y3="0.22099665" z3="3.73891305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.33087877" y3="0.24157859" z3="4.0492493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.43426462" y3="-0.75951453" z3="3.59003865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48471054" y3="0.97584822" z3="3.23229197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45306191" y3="0.41314408" z3="5.08563978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.4135389" y3="0.39875737" z3="4.54597981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.363817" y3="1.38857449" z3="5.60089669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52901601" y3="-0.72007177" z3="6.11936754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5528863" y3="-1.77374917" z3="8.19398077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47699509" y3="-2.37884858" z3="8.13577077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46078985" y3="-1.42394913" z3="9.24577859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34943153" y3="-2.68753896" z3="7.90040091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2615221" y3="-3.46516528" z3="8.68851081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42883425" y3="-2.07579754" z3="7.96168905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42871035" y3="-3.3696787" z3="6.53490307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54087902" y3="-2.59450949" z3="5.75615881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36112319" y3="-3.96045285" z3="6.4885154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.23529552" y3="-4.2648365" z3="6.19368181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.44421581" y3="-4.79062418" z3="5.24375396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.12965838" y3="-5.05485285" z3="6.96381263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09064189" y3="-3.51464713" z3="6.05587224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.99933159" y3="-2.69332229" z3="5.32166551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40925261" y3="-3.06456711" z3="7.01355332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90015749" y3="-4.18459277" z3="5.72048301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35960979" y3="-1.63706889" z3="5.92653426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69395517" y3="-0.61567797" z3="7.25133019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89002503" y3="0.12769911" z3="7.24731888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7658921" y3="2.40316837" z3="7.76158292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46925491" y3="2.79273524" z3="7.00001154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91314895" y3="3.09607177" z3="7.84044267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29547786" y3="2.39400363" z3="8.7336766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26717668" y3="1.00593184" z3="7.39237365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12871019" y3="0.32269827" z3="7.2762682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76900853" y3="1.03950274" z3="6.40994168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29928778" y3="0.40306388" z3="8.40790465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.19272836" y3="-0.67737392" z3="8.21751928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.71671135" y3="0.5080996" z3="9.43518318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91524795" y3="1.04961566" z3="8.42220992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67023341" y3="2.13353073" z3="7.89717663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26607834" y3="0.66781836" z3="9.25091634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6122,1.7727,5.1838;-.8087,2.5812,4.4535;.4419,1.8547,5.503;-1.2464,1.9652,6.0677;-.8993,.4015,4.5726;-.7022,-.3808,5.3259;-.1941,.221,3.7389;-2.3309,.2416,4.0492;-2.4343,-.7595,3.59;-2.4847,.9758,3.2323;-3.4531,.4131,5.0856;-4.4135,.3988,4.546;-3.3638,1.3886,5.6009;-3.529,-.7201,6.1194;-2.5529,-1.7737,8.194;-3.477,-2.3788,8.1358;-2.4608,-1.4239,9.2458;-1.3494,-2.6875,7.9004;-1.2615,-3.4652,8.6885;-.4288,-2.0758,7.9617;-1.4287,-3.3697,6.5349;-1.5409,-2.5945,5.7562;-2.3611,-3.9605,6.4885;-.2353,-4.2648,6.1937;-.4442,-4.7906,5.2438;-.1297,-5.0549,6.9638;1.0906,-3.5146,6.0559;.9993,-2.6933,5.3217;1.4093,-3.0646,7.0136;1.9002,-4.1846,5.7205;-4.3596,-1.6371,5.9265;-2.694,-.6157,7.2513;-1.89,.1277,7.2473;-6.7659,2.4032,7.7616;-7.4693,2.7927,7;-5.9131,3.0961,7.8404;-7.2955,2.394,8.7337;-6.2672,1.0059,7.3924;-7.1287,.3227,7.2763;-5.769,1.0395,6.4099;-5.2993,.4031,8.4079;-5.1927,-.6774,8.2175;-5.7167,.5081,9.4352;-3.9152,1.0496,8.4222;-3.6702,2.1335,7.8972;-3.2661,.6678,9.2509;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723353930739</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004247030594 0.000888853803 0.027343231855 0.008509959075</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.034078416 -0.001597832 0.000139600 0.000865494 0.001431034 0.001763967 0.002638527 0.003111920 0.004419727 0.005202377 0.005841127 0.008489697 0.009098295 0.009674267 0.010256130 0.010873178 0.011918929 0.012406708 0.014673325 0.017231816 0.017913883 0.019185661 0.020890070 0.022462417 0.024721783 0.026127160 0.028135465 0.030026032 0.038202216 0.040308346 0.041890704 0.046791768 0.047949234 0.050508641 0.050715178 0.051977029 0.053995758 0.056546740 0.057145378 0.057929987 0.059131396 0.060801409 0.063199819 0.064006587 0.066720754 0.067291923 0.068572326 0.072597611 0.074747983 0.076224359 0.078504839 0.081568348 0.082343743 0.084326429 0.085455265 0.090622098 0.097721430 0.098654019 0.104066953 0.108843003 0.113709045 0.115647290 0.116979336 0.118131572 0.122473919 0.125189272 0.137472475 0.138018698 0.141262718 0.143839207 0.146743898 0.148811583 0.159604248 0.161919740 0.172407241 0.178046607 0.180837651 0.184561041 0.186601140 0.201733707 0.202933378 0.214000033 0.220894368 0.225521915 0.230660202 0.245547735 0.261535166 0.271299107 0.295643810 0.324796378 0.329631746 0.338789296 0.371253542 0.434832713 0.450780799 0.479601821 0.523414684 0.580918608 0.619053410 0.624278123 0.659794661 0.700954817 0.739034744 0.748826038 0.757776451 0.763263944 0.775047354 0.787395764 0.798040537 0.805363119 0.817517129 0.820130853 0.824541014 0.837774019 0.853381390 0.864859352 0.868872715 0.877135416 0.890407664 0.909058819 0.911986676 0.923511746 0.925682050 0.932362454 0.940468551 0.966687903 0.993621331 0.994511508 1.016602432 1.059420440 1.425502553 1.518770776</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">211</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62790056" y3="1.7891148" z3="5.18363103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.8319575" y3="2.59423401" z3="4.45279184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42875981" y3="1.88007789" z3="5.49895753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26371872" y3="1.97405954" z3="6.06512372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90122067" y3="0.41594085" z3="4.57202878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69419034" y3="-0.36568037" z3="5.32424604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19673757" y3="0.24166084" z3="3.73315789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.33085878" y3="0.24369228" z3="4.04773408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42698079" y3="-0.75895866" z3="3.58807184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49159078" y3="0.97689048" z3="3.23024426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45299847" y3="0.40644289" z3="5.08376067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.41974176" y3="0.38865113" z3="4.54576135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37637158" y3="1.38047389" z3="5.59602802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52399094" y3="-0.72477462" z3="6.11972291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54778685" y3="-1.7699666" z3="8.19530083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47202291" y3="-2.374374" z3="8.14075783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45119563" y3="-1.41779168" z3="9.24610329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34688449" y3="-2.68727346" z3="7.90138418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26099888" y3="-3.46495689" z3="8.68992735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42311491" y3="-2.07833192" z3="7.96197422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42624008" y3="-3.36932309" z3="6.536687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.52971145" y3="-2.59196313" z3="5.75802581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36250928" y3="-3.95232456" z3="6.4856186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.23733271" y3="-4.27432245" z3="6.19735742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.4506727" y3="-4.79547583" z3="5.24365428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.14121049" y3="-5.06720458" z3="6.96638705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09596803" y3="-3.53550343" z3="6.06602432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01469478" y3="-2.71174547" z3="5.3323411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40961889" y3="-3.09045998" z3="7.02466411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.90404832" y3="-4.21193601" z3="5.72858739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35527099" y3="-1.64245214" z3="5.9314233">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69262491" y3="-0.61240992" z3="7.25046926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88713439" y3="0.12813792" z3="7.24376938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7644134" y3="2.40567272" z3="7.76868327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46296614" y3="2.80605514" z3="7.01204541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.90948233" y3="3.09497071" z3="7.85528148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29730937" y3="2.38682891" z3="8.73958918">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26422393" y3="1.01181691" z3="7.38773143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12516686" y3="0.32937119" z3="7.26261134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76373025" y3="1.05490696" z3="6.40703245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29803019" y3="0.39984285" z3="8.40080662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.19273394" y3="-0.67892304" z3="8.20174952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.7159481" y3="0.4955661" z3="9.42713858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9130302" y3="1.04448791" z3="8.4159929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66978968" y3="2.12892978" z3="7.89063815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26726508" y3="0.66878235" z3="9.24687123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6279,1.7891,5.1836;-.832,2.5942,4.4528;.4288,1.8801,5.499;-1.2637,1.9741,6.0651;-.9012,.4159,4.572;-.6942,-.3657,5.3242;-.1967,.2417,3.7332;-2.3309,.2437,4.0477;-2.427,-.759,3.5881;-2.4916,.9769,3.2302;-3.453,.4064,5.0838;-4.4197,.3887,4.5458;-3.3764,1.3805,5.596;-3.524,-.7248,6.1197;-2.5478,-1.77,8.1953;-3.472,-2.3744,8.1408;-2.4512,-1.4178,9.2461;-1.3469,-2.6873,7.9014;-1.261,-3.465,8.6899;-.4231,-2.0783,7.962;-1.4262,-3.3693,6.5367;-1.5297,-2.592,5.758;-2.3625,-3.9523,6.4856;-.2373,-4.2743,6.1974;-.4507,-4.7955,5.2437;-.1412,-5.0672,6.9664;1.096,-3.5355,6.066;1.0147,-2.7117,5.3323;1.4096,-3.0905,7.0247;1.904,-4.2119,5.7286;-4.3553,-1.6425,5.9314;-2.6926,-.6124,7.2505;-1.8871,.1281,7.2438;-6.7644,2.4057,7.7687;-7.463,2.8061,7.012;-5.9095,3.095,7.8553;-7.2973,2.3868,8.7396;-6.2642,1.0118,7.3877;-7.1252,.3294,7.2626;-5.7637,1.0549,6.407;-5.298,.3998,8.4008;-5.1927,-.6789,8.2017;-5.7159,.4956,9.4271;-3.913,1.0445,8.416;-3.6698,2.1289,7.8906;-3.2673,.6688,9.2469;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723343237184</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005188622715 0.000926158198 0.030127744011 0.008515060174</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033927083 -0.001873173 0.000108398 0.000866308 0.001447749 0.001767149 0.002611693 0.003139777 0.004431734 0.005222579 0.005846352 0.008499496 0.009101977 0.009692690 0.010259751 0.010946222 0.011911230 0.012402334 0.014694180 0.017228476 0.017917626 0.019239009 0.020989769 0.022509071 0.024721513 0.026132078 0.028154306 0.030035905 0.038219469 0.040333062 0.041900898 0.046798175 0.047994030 0.050510660 0.050733349 0.051976026 0.054025654 0.056561192 0.057174774 0.057930410 0.059224012 0.060805262 0.063216619 0.064008905 0.066891561 0.067303741 0.068606385 0.072623502 0.074755392 0.076225119 0.078505042 0.081569064 0.082357234 0.084329855 0.085460910 0.090631984 0.097812457 0.098679901 0.104097564 0.108869317 0.113711091 0.115857888 0.117005396 0.118231743 0.122776277 0.125230849 0.137891443 0.138024019 0.141266980 0.143865544 0.146753627 0.148811850 0.159878523 0.162378501 0.172667940 0.178057844 0.180988561 0.184600502 0.186603795 0.201791574 0.202933858 0.214037412 0.221052818 0.225578437 0.230714252 0.245557143 0.261724477 0.271345891 0.295776871 0.324799813 0.329671905 0.338879069 0.371327867 0.435025723 0.450833334 0.479612297 0.523449312 0.580920457 0.619053747 0.624565355 0.659817363 0.700973162 0.739055097 0.748842825 0.757786157 0.764208430 0.775093573 0.787605474 0.798257827 0.805519859 0.817535881 0.820226839 0.824622182 0.837828242 0.853647873 0.864853333 0.868883453 0.877463769 0.892241508 0.909139892 0.912243078 0.923633652 0.926180384 0.932372469 0.940475187 0.966690661 0.993657726 0.994519189 1.016703160 1.059550438 1.425503227 1.518914030</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">212</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64182127" y3="1.80539675" z3="5.18179435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.85800892" y3="2.60983358" z3="4.4524667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41076088" y3="1.90983834" z3="5.49710473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27599007" y3="1.98562924" z3="6.06937214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90248876" y3="0.42877154" z3="4.57146825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68970291" y3="-0.34943362" z3="5.32501906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19413412" y3="0.26197819" z3="3.73843723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.33091504" y3="0.24199072" z3="4.04804612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41711643" y3="-0.762782" z3="3.59375587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49557502" y3="0.96928964" z3="3.2270772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45736355" y3="0.40253045" z3="5.08223117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.41647309" y3="0.37470736" z3="4.54112706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37959599" y3="1.38105451" z3="5.59499439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52356718" y3="-0.72675813" z3="6.12063812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53982558" y3="-1.76715927" z3="8.19796979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46552834" y3="-2.3707949" z3="8.15053045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.4383459" y3="-1.41191963" z3="9.24690214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34041805" y3="-2.68504958" z3="7.89874656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25192624" y3="-3.46467768" z3="8.68657253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41607473" y3="-2.0773972" z3="7.95742614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42479277" y3="-3.36481938" z3="6.53192849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.51775808" y3="-2.5869916" z3="5.75310317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.36765599" y3="-3.93851699" z3="6.4798127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.24616984" y3="-4.28181269" z3="6.1981175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.45827918" y3="-4.80295888" z3="5.24635526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.16187412" y3="-5.07452371" z3="6.96804447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09483174" y3="-3.5572952" z3="6.07208372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.02631135" y3="-2.73226173" z3="5.33999082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41367768" y3="-3.11659836" z3="7.03379037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8956903" y3="-4.24206375" z3="5.7386796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35137279" y3="-1.64767818" z3="5.93612555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6868714" y3="-0.61310101" z3="7.25111969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88432907" y3="0.13152022" z3="7.24112474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76253982" y3="2.40426531" z3="7.77191313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46246487" y3="2.80596404" z3="7.01393779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91072627" y3="3.09711637" z3="7.86429644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29506318" y3="2.37943682" z3="8.74206379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26229486" y3="1.01378168" z3="7.38353877">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12189484" y3="0.33102614" z3="7.25388104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75977015" y3="1.06346561" z3="6.40364173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29632971" y3="0.39810125" z3="8.39320531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.19113348" y3="-0.68004898" z3="8.18954912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.71440443" y3="0.49075078" z3="9.42101358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9116442" y3="1.04421523" z3="8.41321539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66594141" y3="2.129198" z3="7.88918583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26705915" y3="0.66523691" z3="9.24649024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6418,1.8054,5.1818;-.858,2.6098,4.4525;.4108,1.9098,5.4971;-1.276,1.9856,6.0694;-.9025,.4288,4.5715;-.6897,-.3494,5.325;-.1941,.262,3.7384;-2.3309,.242,4.048;-2.4171,-.7628,3.5938;-2.4956,.9693,3.2271;-3.4574,.4025,5.0822;-4.4165,.3747,4.5411;-3.3796,1.3811,5.595;-3.5236,-.7268,6.1206;-2.5398,-1.7672,8.198;-3.4655,-2.3708,8.1505;-2.4383,-1.4119,9.2469;-1.3404,-2.685,7.8987;-1.2519,-3.4647,8.6866;-.4161,-2.0774,7.9574;-1.4248,-3.3648,6.5319;-1.5178,-2.587,5.7531;-2.3677,-3.9385,6.4798;-.2462,-4.2818,6.1981;-.4583,-4.803,5.2464;-.1619,-5.0745,6.968;1.0948,-3.5573,6.0721;1.0263,-2.7323,5.34;1.4137,-3.1166,7.0338;1.8957,-4.2421,5.7387;-4.3514,-1.6477,5.9361;-2.6869,-.6131,7.2511;-1.8843,.1315,7.2411;-6.7625,2.4043,7.7719;-7.4625,2.806,7.0139;-5.9107,3.0971,7.8643;-7.2951,2.3794,8.7421;-6.2623,1.0138,7.3835;-7.1219,.331,7.2539;-5.7598,1.0635,6.4036;-5.2963,.3981,8.3932;-5.1911,-.68,8.1895;-5.7144,.4908,9.421;-3.9116,1.0442,8.4132;-3.6659,2.1292,7.8892;-3.2671,.6652,9.2465;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723341053786</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.006041143247 0.000961802742 0.033547672044 0.008515050447</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033827666 -0.001932756 0.000126406 0.000876048 0.001439833 0.001766142 0.002610019 0.003147552 0.004452618 0.005234921 0.005848380 0.008505827 0.009101209 0.009693326 0.010279904 0.010995180 0.011904127 0.012402047 0.014703069 0.017248962 0.017932596 0.019280016 0.021073897 0.022537725 0.024725938 0.026141035 0.028166579 0.030048277 0.038241525 0.040364672 0.041907935 0.046811973 0.048015659 0.050512275 0.050767368 0.051976417 0.054058538 0.056560170 0.057200245 0.057939053 0.059242306 0.060809030 0.063217989 0.064021463 0.067022276 0.067328695 0.068640841 0.072680399 0.074760089 0.076224658 0.078526440 0.081569734 0.082386350 0.084332976 0.085464115 0.090637151 0.097820448 0.098712035 0.104096162 0.108880405 0.113731396 0.115985206 0.117044411 0.118315036 0.123272276 0.125293747 0.138007216 0.138326302 0.141292246 0.143872757 0.146777627 0.148812287 0.160007359 0.162988766 0.173059977 0.178056831 0.181078805 0.184683487 0.186602857 0.201802227 0.202944993 0.214036752 0.221222134 0.225758020 0.230750207 0.245574976 0.261776985 0.271361784 0.295984157 0.324814584 0.329686574 0.338948183 0.371403632 0.435147540 0.450832072 0.479618547 0.523625229 0.580926805 0.619058982 0.624862080 0.659908206 0.700980796 0.739093022 0.748871521 0.757788052 0.765556845 0.775151769 0.787835518 0.798460624 0.805544182 0.817592098 0.820389178 0.824655449 0.837829796 0.853861055 0.864889635 0.868977055 0.877671960 0.894770468 0.909244523 0.912297973 0.923681931 0.926538986 0.932384886 0.940604295 0.966692414 0.993675050 0.994521494 1.016962594 1.059555721 1.425519139 1.519077071</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">213</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65328509" y3="1.82431093" z3="5.18597795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.87607611" y3="2.6228862" z3="4.45355904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40286499" y3="1.937875" z3="5.49750218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.29061017" y3="1.99822628" z3="6.06801192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.90005044" y3="0.44378897" z3="4.57834967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68002922" y3="-0.33206264" z3="5.33265644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.19095299" y3="0.27974993" z3="3.74104341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3248831" y3="0.24353175" z3="4.05147323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40366168" y3="-0.76441257" z3="3.5992971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49450674" y3="0.96754235" z3="3.22774658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.4532991" y3="0.39748181" z3="5.08124156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.41752918" y3="0.36472958" z3="4.53990269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39007205" y3="1.37496531" z3="5.58868425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51648968" y3="-0.72808521" z3="6.1232831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53095129" y3="-1.75985685" z3="8.20132032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4569276" y3="-2.36322333" z3="8.16134494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42166173" y3="-1.40280112" z3="9.24918238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33555418" y3="-2.68108525" z3="7.8980495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2500766" y3="-3.45999609" z3="8.68455451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40888282" y3="-2.07685979" z3="7.95466333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42617609" y3="-3.36113139" z3="6.53279344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.5108442" y3="-2.58200396" z3="5.75343978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37510937" y3="-3.92306249" z3="6.47843996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25582677" y3="-4.29131079" z3="6.19763928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47541186" y3="-4.80811201" z3="5.24355988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.17909037" y3="-5.08619342" z3="6.96689732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.09351941" y3="-3.5812446" z3="6.07157482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.03257247" y3="-2.75745652" z3="5.33549658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41306807" y3="-3.14036085" z3="7.03091443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88691652" y3="-4.27561142" z3="5.74270301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34395684" y3="-1.65044457" z3="5.9423806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68465071" y3="-0.60567394" z3="7.25355732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88096403" y3="0.13689546" z3="7.24030073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76603698" y3="2.39993719" z3="7.76972226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46215241" y3="2.8035544" z3="7.01200715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91323363" y3="3.09009065" z3="7.8662405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30403908" y3="2.37161541" z3="8.73742575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25992917" y3="1.01044704" z3="7.3809343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11787752" y3="0.32560753" z3="7.24940844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75776291" y3="1.06204244" z3="6.40197022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29333949" y3="0.39623402" z3="8.39180706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18768396" y3="-0.68183197" z3="8.18811802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.71120555" y3="0.48893016" z3="9.41839463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9086253" y3="1.04284424" z3="8.40813218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66777217" y3="2.12799322" z3="7.88193375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26572207" y3="0.67199715" z3="9.24425271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6533,1.8243,5.186;-.8761,2.6229,4.4536;.4029,1.9379,5.4975;-1.2906,1.9982,6.068;-.9001,.4438,4.5783;-.68,-.3321,5.3327;-.191,.2797,3.741;-2.3249,.2435,4.0515;-2.4037,-.7644,3.5993;-2.4945,.9675,3.2277;-3.4533,.3975,5.0812;-4.4175,.3647,4.5399;-3.3901,1.375,5.5887;-3.5165,-.7281,6.1233;-2.531,-1.7599,8.2013;-3.4569,-2.3632,8.1613;-2.4217,-1.4028,9.2492;-1.3356,-2.6811,7.898;-1.2501,-3.46,8.6846;-.4089,-2.0769,7.9547;-1.4262,-3.3611,6.5328;-1.5108,-2.582,5.7534;-2.3751,-3.9231,6.4784;-.2558,-4.2913,6.1976;-.4754,-4.8081,5.2436;-.1791,-5.0862,6.9669;1.0935,-3.5812,6.0716;1.0326,-2.7575,5.3355;1.4131,-3.1404,7.0309;1.8869,-4.2756,5.7427;-4.344,-1.6504,5.9424;-2.6847,-.6057,7.2536;-1.881,.1369,7.2403;-6.766,2.3999,7.7697;-7.4622,2.8036,7.012;-5.9132,3.0901,7.8662;-7.304,2.3716,8.7374;-6.2599,1.0104,7.3809;-7.1179,.3256,7.2494;-5.7578,1.062,6.402;-5.2933,.3962,8.3918;-5.1877,-.6818,8.1881;-5.7112,.4889,9.4184;-3.9086,1.0428,8.4081;-3.6678,2.128,7.8819;-3.2657,.672,9.2443;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723344924368</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005806741178 0.000922672277 0.028929288937 0.008514869327</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033721130 -0.001773182 0.000121756 0.000872939 0.001433697 0.001767462 0.002585869 0.003147950 0.004475963 0.005245401 0.005845695 0.008520087 0.009106485 0.009709517 0.010281034 0.011019214 0.011898429 0.012404204 0.014715143 0.017271081 0.017930194 0.019313602 0.021140627 0.022555469 0.024727303 0.026148666 0.028163798 0.030062348 0.038258709 0.040386406 0.041909032 0.046822415 0.048014227 0.050514597 0.050804545 0.051977129 0.054075636 0.056559211 0.057231301 0.057966994 0.059265303 0.060809706 0.063219184 0.064030551 0.067102435 0.067337143 0.068651038 0.072713020 0.074761315 0.076235919 0.078550354 0.081572021 0.082426198 0.084361876 0.085464870 0.090649649 0.097822931 0.098748593 0.104119668 0.108883319 0.113758553 0.115991614 0.117061749 0.118350291 0.123798779 0.125403094 0.138007136 0.138657446 0.141354910 0.143872266 0.146830833 0.148812697 0.160078371 0.163605062 0.173688267 0.178058277 0.181192265 0.184698986 0.186599816 0.201866168 0.202944714 0.214069358 0.221404435 0.225916056 0.230796192 0.245583545 0.261843408 0.271364603 0.296015852 0.324819201 0.329689490 0.339013818 0.371498107 0.435259691 0.450871317 0.479618943 0.523870090 0.580935412 0.619058787 0.625080037 0.660088263 0.700981775 0.739104209 0.748919392 0.757804746 0.767096568 0.775171384 0.788052423 0.798691311 0.805556265 0.817637135 0.820403943 0.824657495 0.837881017 0.854072129 0.864989882 0.869055583 0.877746612 0.897316244 0.909263690 0.912327076 0.923747496 0.926980877 0.932405067 0.940610837 0.966690796 0.993696441 0.994561775 1.017063189 1.059647771 1.425564937 1.519158093</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">214</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65983093" y3="1.83799821" z3="5.18677223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.89066194" y3="2.6358495" z3="4.45466588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.39067447" y3="1.96263394" z3="5.50149356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.29693245" y3="2.01038227" z3="6.07407271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89576997" y3="0.45486278" z3="4.58128231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67146654" y3="-0.31698777" z3="5.33823801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.18275717" y3="0.29621812" z3="3.75035811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.31983958" y3="0.24334488" z3="4.05374169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38916247" y3="-0.76598693" z3="3.60687473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.49128009" y3="0.96182488" z3="3.22637286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.45336771" y3="0.39708252" z3="5.0816964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40989976" y3="0.35668621" z3="4.53591972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38901563" y3="1.37872989" z3="5.5901983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51322981" y3="-0.72652885" z3="6.12624541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52216293" y3="-1.75183513" z3="8.2067838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44978228" y3="-2.35321059" z3="8.17450447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40524545" y3="-1.39184193" z3="9.25232742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3308455" y3="-2.67675402" z3="7.89625798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24188251" y3="-3.45754048" z3="8.68276898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4013122" y3="-2.07593009" z3="7.94837774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.42938352" y3="-3.35558889" z3="6.53011655">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.50530185" y3="-2.57639554" z3="5.75099183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38430324" y3="-3.90835214" z3="6.47740209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26984176" y3="-4.29762154" z3="6.19578915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.4949385" y3="-4.81467171" z3="5.2438681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.20161581" y3="-5.0912888" z3="6.96590359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.08601765" y3="-3.60181387" z3="6.06749952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.0350252" y3="-2.77815065" z3="5.33285006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41292314" y3="-3.16514356" z3="7.02744741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87341008" y3="-4.30454071" z3="5.73359906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33601342" y3="-1.6527659" z3="5.94767362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67913882" y3="-0.60017529" z3="7.25767913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87714085" y3="0.14466066" z3="7.24072452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76910308" y3="2.39035355" z3="7.76272922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.46603985" y3="2.78750609" z3="7.00091359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92093275" y3="3.08746248" z3="7.85787713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30708407" y3="2.36499679" z3="8.7301493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25987449" y3="1.00183686" z3="7.37992043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11550546" y3="0.31378636" z3="7.25188726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7566322" y3="1.05079766" z3="6.4006482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29098477" y3="0.39465226" z3="8.39258749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18404437" y3="-0.68444272" z3="8.19418986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70864523" y3="0.49290074" z3="9.41914089">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90741391" y3="1.04463971" z3="8.40555287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66971549" y3="2.13072992" z3="7.87757035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.26392101" y3="0.67808707" z3="9.24422471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6598,1.838,5.1868;-.8907,2.6358,4.4547;.3907,1.9626,5.5015;-1.2969,2.0104,6.0741;-.8958,.4549,4.5813;-.6715,-.317,5.3382;-.1828,.2962,3.7504;-2.3198,.2433,4.0537;-2.3892,-.766,3.6069;-2.4913,.9618,3.2264;-3.4534,.3971,5.0817;-4.4099,.3567,4.5359;-3.389,1.3787,5.5902;-3.5132,-.7265,6.1262;-2.5222,-1.7518,8.2068;-3.4498,-2.3532,8.1745;-2.4052,-1.3918,9.2523;-1.3308,-2.6768,7.8963;-1.2419,-3.4575,8.6828;-.4013,-2.0759,7.9484;-1.4294,-3.3556,6.5301;-1.5053,-2.5764,5.751;-2.3843,-3.9084,6.4774;-.2698,-4.2976,6.1958;-.4949,-4.8147,5.2439;-.2016,-5.0913,6.9659;1.086,-3.6018,6.0675;1.035,-2.7782,5.3329;1.4129,-3.1651,7.0274;1.8734,-4.3045,5.7336;-4.336,-1.6528,5.9477;-2.6791,-.6002,7.2577;-1.8771,.1447,7.2407;-6.7691,2.3904,7.7627;-7.466,2.7875,7.0009;-5.9209,3.0875,7.8579;-7.3071,2.365,8.7301;-6.2599,1.0018,7.3799;-7.1155,.3138,7.2519;-5.7566,1.0508,6.4006;-5.291,.3947,8.3926;-5.184,-.6844,8.1942;-5.7086,.4929,9.4191;-3.9074,1.0446,8.4056;-3.6697,2.1307,7.8776;-3.2639,.6781,9.2442;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723359133543</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.005513923038 0.000822285545 0.024434768140 0.008511663729</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033662840 -0.001470192 0.000107543 0.000870851 0.001427879 0.001769986 0.002580161 0.003148410 0.004476591 0.005259665 0.005846994 0.008531413 0.009110173 0.009744374 0.010281895 0.011022975 0.011895200 0.012403790 0.014716586 0.017289977 0.017932173 0.019339247 0.021172370 0.022555028 0.024740967 0.026164385 0.028165830 0.030081795 0.038264110 0.040400186 0.041908930 0.046834688 0.048013517 0.050528887 0.050814444 0.051979596 0.054082406 0.056558987 0.057248933 0.058004596 0.059262520 0.060809859 0.063220286 0.064040249 0.067146150 0.067346622 0.068655373 0.072739680 0.074761465 0.076241814 0.078608899 0.081580245 0.082468974 0.084411964 0.085460611 0.090646056 0.097866580 0.098778554 0.104190805 0.108882535 0.113783378 0.115991261 0.117067493 0.118362965 0.124201292 0.125574194 0.138005536 0.138922610 0.141400864 0.143886415 0.146898386 0.148813304 0.160089101 0.164023180 0.174396876 0.178047679 0.181256859 0.184731427 0.186597916 0.201866191 0.202951898 0.214065626 0.221523026 0.226167953 0.230801071 0.245596702 0.261854181 0.271366028 0.296013869 0.324822187 0.329704919 0.339012876 0.371568700 0.435323716 0.450872086 0.479620836 0.524045725 0.580969605 0.619065643 0.625220801 0.660251575 0.700982305 0.739117135 0.748947595 0.757813766 0.768647028 0.775179051 0.788195857 0.798922246 0.805628829 0.817709004 0.820415070 0.824683060 0.838040117 0.854189435 0.865014890 0.869203621 0.877754757 0.899778329 0.909279878 0.912331136 0.923766825 0.927237675 0.932409150 0.940650493 0.966689796 0.993697976 0.994569183 1.017103063 1.059645410 1.425639999 1.519188244</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">215</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66319357" y3="1.85195542" z3="5.19338587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.89504555" y3="2.64452544" z3="4.45730866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.39060468" y3="1.98070807" z3="5.5063371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.30424113" y3="2.02153115" z3="6.07386015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89113427" y3="0.4659338" z3="4.59062717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66442895" y3="-0.30427016" z3="5.34859331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.17704197" y3="0.30699244" z3="3.7570459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.31133082" y3="0.24653778" z3="4.05921247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37706093" y3="-0.7654894" z3="3.61403707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.48440616" y3="0.96213616" z3="3.22909203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44713385" y3="0.39676829" z3="5.08181531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40695099" y3="0.35259007" z3="4.53492254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39396406" y3="1.37750162" z3="5.58521186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50693313" y3="-0.72357603" z3="6.12943449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5142219" y3="-1.74431628" z3="8.21028806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44294916" y3="-2.34470632" z3="8.18571882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.389528" y3="-1.3834746" z3="9.25502633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32660642" y3="-2.67199549" z3="7.8941424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23791525" y3="-3.45194362" z3="8.68006331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39538792" y3="-2.07383998" z3="7.94190754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43435885" y3="-3.3514468" z3="6.52916136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.50619848" y3="-2.57212065" z3="5.74877484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.394578" y3="-3.89459307" z3="6.47821008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28348538" y3="-4.30388376" z3="6.19236996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51519482" y3="-4.81971295" z3="5.2414596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.21816189" y3="-5.09803609" z3="6.96355754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07822326" y3="-3.61949041" z3="6.0593479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.02989011" y3="-2.79615067" z3="5.32202043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.41031397" y3="-3.18240118" z3="7.01720255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85744665" y3="-4.32897548" z3="5.73075874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32854128" y3="-1.65128819" z3="5.95206155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67615715" y3="-0.59235013" z3="7.26130816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87422152" y3="0.15204696" z3="7.24290133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77514558" y3="2.37954641" z3="7.75169629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47087869" y3="2.76908394" z3="6.98509964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92795365" y3="3.07691614" z3="7.84415007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31776183" y3="2.35898163" z3="8.71686296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25875063" y3="0.98938532" z3="7.3806512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11156549" y3="0.29607854" z3="7.25822844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75808583" y3="1.03131039" z3="6.40040867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28627222" y3="0.39541465" z3="8.39825998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17616769" y3="-0.68558136" z3="8.2094578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70280848" y3="0.50253832" z3="9.42398736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90428711" y3="1.04942565" z3="8.40484162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67207639" y3="2.13393934" z3="7.87255694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2583225" y3="0.68825129" z3="9.24452283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6632,1.852,5.1934;-.895,2.6445,4.4573;.3906,1.9807,5.5063;-1.3042,2.0215,6.0739;-.8911,.4659,4.5906;-.6644,-.3043,5.3486;-.177,.307,3.757;-2.3113,.2465,4.0592;-2.3771,-.7655,3.614;-2.4844,.9621,3.2291;-3.4471,.3968,5.0818;-4.407,.3526,4.5349;-3.394,1.3775,5.5852;-3.5069,-.7236,6.1294;-2.5142,-1.7443,8.2103;-3.4429,-2.3447,8.1857;-2.3895,-1.3835,9.255;-1.3266,-2.672,7.8941;-1.2379,-3.4519,8.6801;-.3954,-2.0738,7.9419;-1.4344,-3.3514,6.5292;-1.5062,-2.5721,5.7488;-2.3946,-3.8946,6.4782;-.2835,-4.3039,6.1924;-.5152,-4.8197,5.2415;-.2182,-5.098,6.9636;1.0782,-3.6195,6.0593;1.0299,-2.7962,5.322;1.4103,-3.1824,7.0172;1.8574,-4.329,5.7308;-4.3285,-1.6513,5.9521;-2.6762,-.5924,7.2613;-1.8742,.152,7.2429;-6.7751,2.3795,7.7517;-7.4709,2.7691,6.9851;-5.928,3.0769,7.8442;-7.3178,2.359,8.7169;-6.2588,.9894,7.3807;-7.1116,.2961,7.2582;-5.7581,1.0313,6.4004;-5.2863,.3954,8.3983;-5.1762,-.6856,8.2095;-5.7028,.5025,9.424;-3.9043,1.0494,8.4048;-3.6721,2.1339,7.8726;-3.2583,.6883,9.2445;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723374107592</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004596349479 0.000739677566 0.027390125088 0.008515290047</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033638232 -0.001111553 0.000103640 0.000868361 0.001428611 0.001768988 0.002581696 0.003148422 0.004476732 0.005264163 0.005847433 0.008539129 0.009114972 0.009793329 0.010281800 0.011038792 0.011896964 0.012404665 0.014716075 0.017309583 0.017928850 0.019367651 0.021188045 0.022555090 0.024754391 0.026168544 0.028170911 0.030111376 0.038264199 0.040404402 0.041909724 0.046842618 0.048013974 0.050555908 0.050813654 0.051983787 0.054084240 0.056554760 0.057254248 0.058051344 0.059263211 0.060810880 0.063221471 0.064044935 0.067172335 0.067347583 0.068656202 0.072739580 0.074759547 0.076248905 0.078641421 0.081590569 0.082495817 0.084460269 0.085453668 0.090640389 0.097929848 0.098806820 0.104292960 0.108887037 0.113808280 0.116002240 0.117067544 0.118357003 0.124414245 0.125762565 0.138004790 0.139091251 0.141452232 0.143910062 0.146978346 0.148824329 0.160083756 0.164280385 0.175046594 0.178037188 0.181315340 0.184731280 0.186596941 0.201867254 0.203004619 0.214069428 0.221621249 0.226330226 0.230802227 0.245580186 0.261869375 0.271406725 0.295990470 0.324825183 0.329739380 0.339002087 0.371639646 0.435355268 0.450875849 0.479626504 0.524120355 0.581039446 0.619082169 0.625279546 0.660398542 0.700982885 0.739182012 0.748957938 0.757830296 0.769822860 0.775183879 0.788262192 0.799129871 0.805728635 0.817746250 0.820427297 0.824775018 0.838326859 0.854255292 0.865123797 0.869321080 0.877768300 0.901578462 0.909279792 0.912343851 0.923761911 0.927418276 0.932439819 0.940649766 0.966685839 0.993709509 0.994613408 1.017104901 1.059645157 1.425837503 1.519191235</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">216</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.6602448" y3="1.85903654" z3="5.19530791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.89293171" y3="2.6525798" z3="4.45927432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.38873069" y3="1.9908985" z3="5.51341143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.30215127" y3="2.03038177" z3="6.07880321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88551447" y3="0.47231405" z3="4.59388645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65886547" y3="-0.2955898" z3="5.35403629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16911197" y3="0.31463763" z3="3.76488525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30651513" y3="0.25043789" z3="4.06182497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36823114" y3="-0.76129286" z3="3.6187545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47892495" y3="0.96452181" z3="3.23066083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44536989" y3="0.40204417" z3="5.08401027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39989118" y3="0.35513582" z3="4.53378838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38938232" y3="1.38534933" z3="5.58961609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5035945" y3="-0.71824597" z3="6.13198338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50796411" y3="-1.73568368" z3="8.21408111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43765651" y3="-2.334305" z3="8.19461993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37730743" y3="-1.3733511" z3="9.2570865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32484938" y3="-2.66773082" z3="7.89312272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23495296" y3="-3.44728066" z3="8.67982779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39092015" y3="-2.07302536" z3="7.9361451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44014243" y3="-3.3487206" z3="6.5297474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.50876796" y3="-2.57075432" z3="5.74878288">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4028424" y3="-3.88720368" z3="6.48236951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29575721" y3="-4.3081503" z3="6.19027275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53548731" y3="-4.82398032" z3="5.2406861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.23335905" y3="-5.10093962" z3="6.96173143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06893347" y3="-3.63211256" z3="6.05080642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.02433456" y3="-2.81094778" z3="5.31270119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40660871" y3="-3.19613808" z3="7.00642806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84383648" y3="-4.34755547" z3="5.71470559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32220003" y3="-1.64818901" z3="5.95464528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67276852" y3="-0.58416403" z3="7.26491866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87157614" y3="0.1612939" z3="7.24486363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77987287" y3="2.36522418" z3="7.73677378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47680175" y3="2.74169382" z3="6.96540527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93745078" y3="3.07066429" z3="7.82138699">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32183628" y3="2.35503147" z3="8.70255581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25834098" y3="0.97323858" z3="7.38267882">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10862333" y3="0.27557245" z3="7.27052012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75734934" y3="1.00501161" z3="6.40168241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28324203" y3="0.3944907" z3="8.40672612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16927017" y3="-0.6878149" z3="8.23082369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.7006471" y3="0.51238895" z3="9.43087584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90309784" y3="1.05262688" z3="8.40514603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6775155" y3="2.13885534" z3="7.87002146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25508437" y3="0.70020263" z3="9.24550657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6602,1.859,5.1953;-.8929,2.6526,4.4593;.3887,1.9909,5.5134;-1.3022,2.0304,6.0788;-.8855,.4723,4.5939;-.6589,-.2956,5.354;-.1691,.3146,3.7649;-2.3065,.2504,4.0618;-2.3682,-.7613,3.6188;-2.4789,.9645,3.2307;-3.4454,.402,5.084;-4.3999,.3551,4.5338;-3.3894,1.3853,5.5896;-3.5036,-.7182,6.132;-2.508,-1.7357,8.2141;-3.4377,-2.3343,8.1946;-2.3773,-1.3734,9.2571;-1.3248,-2.6677,7.8931;-1.235,-3.4473,8.6798;-.3909,-2.073,7.9361;-1.4401,-3.3487,6.5297;-1.5088,-2.5708,5.7488;-2.4028,-3.8872,6.4824;-.2958,-4.3082,6.1903;-.5355,-4.824,5.2407;-.2334,-5.1009,6.9617;1.0689,-3.6321,6.0508;1.0243,-2.8109,5.3127;1.4066,-3.1961,7.0064;1.8438,-4.3476,5.7147;-4.3222,-1.6482,5.9546;-2.6728,-.5842,7.2649;-1.8716,.1613,7.2449;-6.7799,2.3652,7.7368;-7.4768,2.7417,6.9654;-5.9375,3.0707,7.8214;-7.3218,2.355,8.7026;-6.2583,.9732,7.3827;-7.1086,.2756,7.2705;-5.7573,1.005,6.4017;-5.2832,.3945,8.4067;-5.1693,-.6878,8.2308;-5.7006,.5124,9.4309;-3.9031,1.0526,8.4051;-3.6775,2.1389,7.87;-3.2551,.7002,9.2455;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723389163736</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.004064977623 0.000664671583 0.030164751131 0.008514053673</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033626223 -0.000935124 0.000105105 0.000869693 0.001434892 0.001771289 0.002584311 0.003150527 0.004478928 0.005269500 0.005848340 0.008554434 0.009115513 0.009822867 0.010289131 0.011055850 0.011901812 0.012404933 0.014716255 0.017315562 0.017927312 0.019396144 0.021189073 0.022559426 0.024762360 0.026170366 0.028179487 0.030141263 0.038265293 0.040405160 0.041914585 0.046846897 0.048015374 0.050605753 0.050826000 0.051988434 0.054082733 0.056550367 0.057255725 0.058081096 0.059262227 0.060811113 0.063223876 0.064044280 0.067183803 0.067343968 0.068655751 0.072738058 0.074757095 0.076251673 0.078667848 0.081595988 0.082519151 0.084504550 0.085444146 0.090643832 0.097996906 0.098828388 0.104393566 0.108900069 0.113825195 0.116022288 0.117069259 0.118350562 0.124536286 0.125916953 0.138005167 0.139208782 0.141471857 0.143922656 0.147033578 0.148841487 0.160076120 0.164436585 0.175577811 0.178023901 0.181341735 0.184731914 0.186598205 0.201867653 0.203094679 0.214121624 0.221658623 0.226488663 0.230801299 0.245563934 0.261869013 0.271489341 0.295967098 0.324831961 0.329810041 0.338981214 0.371666531 0.435373489 0.450873905 0.479629650 0.524125205 0.581160453 0.619091413 0.625292713 0.660484060 0.700983577 0.739270667 0.748958252 0.757834318 0.770597877 0.775207669 0.788274680 0.799292604 0.805811574 0.817776857 0.820453202 0.824870867 0.838595473 0.854278887 0.865149009 0.869377490 0.877797110 0.902962921 0.909280888 0.912376609 0.923755989 0.927469195 0.932443959 0.940635379 0.966686540 0.993739659 0.994655987 1.017107692 1.059641169 1.426193954 1.519286862</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">217</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65563873" y3="1.86530397" z3="5.20132884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.88360626" y3="2.65687814" z3="4.46276698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.39620063" y3="1.99401198" z3="5.51952205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.30053094" y3="2.03728271" z3="6.07921212">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88181372" y3="0.47839184" z3="4.60025264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65649545" y3="-0.29032384" z3="5.36012995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16546792" y3="0.31856309" z3="3.76944092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30085418" y3="0.25748742" z3="4.06613483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36400967" y3="-0.75480846" z3="3.62210321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47239971" y3="0.97159443" z3="3.23465279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44008173" y3="0.4074195" z3="5.08586553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39686046" y3="0.36035893" z3="4.53520205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39029184" y3="1.38887117" z3="5.58873504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50048135" y3="-0.71236405" z3="6.13428123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50519307" y3="-1.73078985" z3="8.2159136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43627978" y3="-2.32779439" z3="8.20007637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3704519" y3="-1.36850918" z3="9.25866753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32428024" y3="-2.66466067" z3="7.89130662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23137088" y3="-3.44342728" z3="8.67905231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38964134" y3="-2.07090353" z3="7.9291132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44715194" y3="-3.34768288" z3="6.52902371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.51793865" y3="-2.5710634" z3="5.74617333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41216137" y3="-3.88339117" z3="6.48735302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30733758" y3="-4.31079481" z3="6.18741352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55062435" y3="-4.82840983" z3="5.24086428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.24276079" y3="-5.10245009" z3="6.96106745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05891108" y3="-3.63886367" z3="6.04073557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01209065" y3="-2.81750244" z3="5.30181213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40386341" y3="-3.20218816" z3="6.99501519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82961736" y3="-4.35575822" z3="5.70702547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31861605" y3="-1.64238107" z3="5.95540831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67004314" y3="-0.57934429" z3="7.26741554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86942795" y3="0.16642996" z3="7.24808511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7843126" y3="2.35117401" z3="7.72013093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48158128" y3="2.71473187" z3="6.94107528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94312026" y3="3.05782755" z3="7.79618502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32941804" y3="2.35169434" z3="8.68408104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25634492" y3="0.95611432" z3="7.38594177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10345604" y3="0.252033" z3="7.28319303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75792911" y3="0.97484686" z3="6.40356917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27738341" y3="0.39729625" z3="8.41771519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1589189" y3="-0.68799222" z3="8.2580976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69410463" y3="0.52871988" z3="9.44085256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90028269" y3="1.06129501" z3="8.40902259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.679654" y3="2.14432256" z3="7.86924881">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24633505" y3="0.70921093" z3="9.2476248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6556,1.8653,5.2013;-.8836,2.6569,4.4628;.3962,1.994,5.5195;-1.3005,2.0373,6.0792;-.8818,.4784,4.6003;-.6565,-.2903,5.3601;-.1655,.3186,3.7694;-2.3009,.2575,4.0661;-2.364,-.7548,3.6221;-2.4724,.9716,3.2347;-3.4401,.4074,5.0859;-4.3969,.3604,4.5352;-3.3903,1.3889,5.5887;-3.5005,-.7124,6.1343;-2.5052,-1.7308,8.2159;-3.4363,-2.3278,8.2001;-2.3705,-1.3685,9.2587;-1.3243,-2.6647,7.8913;-1.2314,-3.4434,8.6791;-.3896,-2.0709,7.9291;-1.4472,-3.3477,6.529;-1.5179,-2.5711,5.7462;-2.4122,-3.8834,6.4874;-.3073,-4.3108,6.1874;-.5506,-4.8284,5.2409;-.2428,-5.1025,6.9611;1.0589,-3.6389,6.0407;1.0121,-2.8175,5.3018;1.4039,-3.2022,6.995;1.8296,-4.3558,5.707;-4.3186,-1.6424,5.9554;-2.67,-.5793,7.2674;-1.8694,.1664,7.2481;-6.7843,2.3512,7.7201;-7.4816,2.7147,6.9411;-5.9431,3.0578,7.7962;-7.3294,2.3517,8.6841;-6.2563,.9561,7.3859;-7.1035,.252,7.2832;-5.7579,.9748,6.4036;-5.2774,.3973,8.4177;-5.1589,-.688,8.2581;-5.6941,.5287,9.4409;-3.9003,1.0613,8.409;-3.6797,2.1443,7.8692;-3.2463,.7092,9.2476;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723399232753</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003206531678 0.000648970986 0.031113401832 0.008512023120</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033627298 -0.000714657 0.000090795 0.000884322 0.001433861 0.001769325 0.002595657 0.003155694 0.004490266 0.005268099 0.005859030 0.008563294 0.009114848 0.009850702 0.010291683 0.011098444 0.011907954 0.012408539 0.014720720 0.017331261 0.017929519 0.019436651 0.021196281 0.022579230 0.024769833 0.026168762 0.028190339 0.030183211 0.038273156 0.040406809 0.041936401 0.046848048 0.048020249 0.050644739 0.050866518 0.051991443 0.054082405 0.056549276 0.057255656 0.058097385 0.059261973 0.060812525 0.063223671 0.064044356 0.067193899 0.067343779 0.068654948 0.072734673 0.074752270 0.076250255 0.078672793 0.081598508 0.082525613 0.084516082 0.085441713 0.090622677 0.098046869 0.098848123 0.104464913 0.108933412 0.113839039 0.116079806 0.117076968 0.118337272 0.124600839 0.126013657 0.138004721 0.139283088 0.141487955 0.143926272 0.147072085 0.148875619 0.160068469 0.164514850 0.175973668 0.178007237 0.181368081 0.184731219 0.186597795 0.201880115 0.203212651 0.214217787 0.221683049 0.226566051 0.230829432 0.245552783 0.261867765 0.271606655 0.295992442 0.324861585 0.329862359 0.339002368 0.371684445 0.435382016 0.450869548 0.479636131 0.524134515 0.581340613 0.619153150 0.625295482 0.660515746 0.700985344 0.739376109 0.748960933 0.757838199 0.770974273 0.775284848 0.788274507 0.799391408 0.805883853 0.817794525 0.820507036 0.825006455 0.838905954 0.854281740 0.865159581 0.869428814 0.877922749 0.903824127 0.909292854 0.912401492 0.923763065 0.927506651 0.932445842 0.940621914 0.966697743 0.993828970 0.994720018 1.017133052 1.059642433 1.426652284 1.519439393</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">218</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64674665" y3="1.86748881" z3="5.203118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.87087831" y3="2.66132306" z3="4.46497766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40186814" y3="1.99389659" z3="5.52633366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.292645" y3="2.04268562" z3="6.08226854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87646785" y3="0.48133028" z3="4.60146928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65394121" y3="-0.2878677" z3="5.36160588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15966723" y3="0.32070151" z3="3.77252531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29751387" y3="0.26486545" z3="4.06714028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3615568" y3="-0.74569541" z3="3.62044499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46799805" y3="0.98231647" z3="3.2380808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43704132" y3="0.41565414" z3="5.08835579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.3915941" y3="0.36999793" z3="4.53660803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38161397" y3="1.39845685" z3="5.59573307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49565467" y3="-0.70635904" z3="6.1347989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5012895" y3="-1.72319197" z3="8.21786354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43310362" y3="-2.31893099" z3="8.20491782">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36288607" y3="-1.36059683" z3="9.25991379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32414087" y3="-2.66108785" z3="7.8912989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23222583" y3="-3.43705277" z3="8.68040971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38764342" y3="-2.06996203" z3="7.92450955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45359812" y3="-3.34791826" z3="6.53216644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.52563916" y3="-2.57300248" z3="5.74817279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41922278" y3="-3.88115779" z3="6.49439168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31655969" y3="-4.31468634" z3="6.18682952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.56770584" y3="-4.83344459" z3="5.24164335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.25068615" y3="-5.10446725" z3="6.96125387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05002107" y3="-3.64570693" z3="6.03197108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.0013068" y3="-2.82691301" z3="5.29065981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39740519" y3="-3.20717394" z3="6.98215148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81811749" y3="-4.36602554" z3="5.69305518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31030247" y3="-1.63885623" z3="5.95384832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66853682" y3="-0.57047754" z3="7.26966493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86809708" y3="0.17592508" z3="7.25070393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78977487" y3="2.33521725" z3="7.70452718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48948528" y3="2.68361847" z3="6.92302121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95322008" y3="3.04965027" z3="7.76984003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33246364" y3="2.34763388" z3="8.67019202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25634093" y3="0.93827632" z3="7.38947513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10058231" y3="0.2302061" z3="7.29850828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75828488" y3="0.94588203" z3="6.40699635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2747519" y3="0.39686787" z3="8.4278813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15079467" y3="-0.68858457" z3="8.28214072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69253585" y3="0.53859733" z3="9.44871469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8996202" y3="1.06500848" z3="8.41053328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68624368" y3="2.15065968" z3="7.86851788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24363275" y3="0.72335582" z3="9.2486543">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6467,1.8675,5.2031;-.8709,2.6613,4.465;.4019,1.9939,5.5263;-1.2926,2.0427,6.0823;-.8765,.4813,4.6015;-.6539,-.2879,5.3616;-.1597,.3207,3.7725;-2.2975,.2649,4.0671;-2.3616,-.7457,3.6204;-2.468,.9823,3.2381;-3.437,.4157,5.0884;-4.3916,.37,4.5366;-3.3816,1.3985,5.5957;-3.4957,-.7064,6.1348;-2.5013,-1.7232,8.2179;-3.4331,-2.3189,8.2049;-2.3629,-1.3606,9.2599;-1.3241,-2.6611,7.8913;-1.2322,-3.4371,8.6804;-.3876,-2.07,7.9245;-1.4536,-3.3479,6.5322;-1.5256,-2.573,5.7482;-2.4192,-3.8812,6.4944;-.3166,-4.3147,6.1868;-.5677,-4.8334,5.2416;-.2507,-5.1045,6.9613;1.05,-3.6457,6.032;1.0013,-2.8269,5.2907;1.3974,-3.2072,6.9822;1.8181,-4.366,5.6931;-4.3103,-1.6389,5.9538;-2.6685,-.5705,7.2697;-1.8681,.1759,7.2507;-6.7898,2.3352,7.7045;-7.4895,2.6836,6.923;-5.9532,3.0497,7.7698;-7.3325,2.3476,8.6702;-6.2563,.9383,7.3895;-7.1006,.2302,7.2985;-5.7583,.9459,6.407;-5.2748,.3969,8.4279;-5.1508,-.6886,8.2821;-5.6925,.5386,9.4487;-3.8996,1.065,8.4105;-3.6862,2.1507,7.8685;-3.2436,.7234,9.2487;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723402806881</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003321751022 0.000673934862 0.028557580239 0.008513092573</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033620926 -0.000793302 0.000085124 0.000882326 0.001434470 0.001768007 0.002609832 0.003156203 0.004497807 0.005267754 0.005861447 0.008577928 0.009115109 0.009856904 0.010300339 0.011137391 0.011922137 0.012408510 0.014723805 0.017340744 0.017927475 0.019454429 0.021190096 0.022611561 0.024787945 0.026177021 0.028201569 0.030246899 0.038282795 0.040409690 0.041975936 0.046857830 0.048032981 0.050662207 0.050968637 0.051993228 0.054083855 0.056546911 0.057255413 0.058107982 0.059261685 0.060812099 0.063225134 0.064051343 0.067209188 0.067340405 0.068654890 0.072741746 0.074749173 0.076249201 0.078672607 0.081597278 0.082528101 0.084520733 0.085429887 0.090637907 0.098070693 0.098865163 0.104498408 0.108978561 0.113848593 0.116148666 0.117083005 0.118327878 0.124658986 0.126057055 0.138008113 0.139335912 0.141492917 0.143931576 0.147080567 0.148912483 0.160058789 0.164576996 0.176343895 0.178001662 0.181391793 0.184729537 0.186598206 0.201887267 0.203342508 0.214353478 0.221681263 0.226584350 0.230887365 0.245537056 0.261871508 0.271811107 0.296003485 0.324921628 0.329925954 0.339009962 0.371687373 0.435381748 0.450866979 0.479637366 0.524186610 0.581554140 0.619187712 0.625295900 0.660518427 0.700992901 0.739541414 0.748986804 0.757837870 0.771100265 0.775439844 0.788289440 0.799442192 0.805898578 0.817797494 0.820551943 0.825099154 0.839092819 0.854281961 0.865161295 0.869426760 0.878045928 0.904402549 0.909316790 0.912399978 0.923771058 0.927504973 0.932451531 0.940622538 0.966695542 0.993980694 0.994810838 1.017178215 1.059636383 1.427306714 1.519800773</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">219</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63926483" y3="1.87107008" z3="5.20847012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.85751008" y3="2.66501189" z3="4.46919059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41118152" y3="1.99216252" z3="5.53348776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28775955" y3="2.04742643" z3="6.08348309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87178383" y3="0.4859972" z3="4.60567756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65184293" y3="-0.28449931" z3="5.36525463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15466989" y3="0.32373764" z3="3.77686831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29144629" y3="0.27256725" z3="4.06992219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35728188" y3="-0.73767314" z3="3.62260451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45974979" y3="0.99017705" z3="3.24115497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43081999" y3="0.42178968" z3="5.0900944">
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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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.58270797" y3="-4.83855958" z3="5.24428262">
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                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66382865" y3="-0.56699772" z3="7.27179613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86497559" y3="0.18099039" z3="7.25458895">
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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="-7.33993922" y3="2.34290192" z3="8.65502202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76129863" y3="0.91741684" z3="6.40980294">
                           <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="-5.14024822" y3="-0.68778017" z3="8.30792197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69030373" y3="2.1566156" z3="7.86561482">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23526183" y3="0.73309895" z3="9.24930673">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6393,1.8711,5.2085;-.8575,2.665,4.4692;.4112,1.9922,5.5335;-1.2878,2.0474,6.0835;-.8718,.486,4.6057;-.6518,-.2845,5.3653;-.1547,.3237,3.7769;-2.2914,.2726,4.0699;-2.3573,-.7377,3.6226;-2.4597,.9902,3.2412;-3.4308,.4218,5.0901;-4.3868,.3761,4.5384;-3.3816,1.402,5.5947;-3.4913,-.7007,6.1359;-2.4996,-1.718,8.22;-3.433,-2.3116,8.209;-2.3589,-1.3545,9.2612;-1.3246,-2.658,7.8903;-1.2275,-3.4341,8.6808;-.3873,-2.0677,7.9179;-1.4612,-3.3469,6.5319;-1.5357,-2.5745,5.7459;-2.4288,-3.8792,6.5015;-.3282,-4.3162,6.1854;-.5827,-4.8386,5.2443;-.2594,-5.1032,6.9626;1.0389,-3.6505,6.0211;.9884,-2.8337,5.2787;1.3966,-3.2102,6.9697;1.8037,-4.3724,5.6814;-4.3039,-1.6341,5.9515;-2.6638,-.567,7.2718;-1.865,.181,7.2546;-6.7965,2.3207,7.6905;-7.4989,2.6551,6.9025;-5.9621,3.0373,7.7456;-7.3399,2.3429,8.655;-6.2559,.922,7.394;-7.0963,.2067,7.3131;-5.7613,.9174,6.4098;-5.2695,.4004,8.438;-5.1402,-.6878,8.3079;-5.6865,.5545,9.4582;-3.8983,1.0757,8.4134;-3.6903,2.1566,7.8656;-3.2353,.7331,9.2493;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723398805242</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003431741199 0.000723293606 0.032047887814 0.008510205452</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033617567 -0.000984800 0.000086720 0.000897012 0.001440630 0.001767617 0.002626740 0.003156915 0.004506564 0.005267140 0.005864894 0.008590683 0.009124219 0.009859935 0.010296826 0.011190168 0.011939727 0.012409316 0.014728826 0.017360873 0.017929549 0.019485807 0.021189872 0.022661605 0.024820235 0.026214221 0.028211270 0.030318227 0.038298491 0.040411659 0.042042562 0.046893830 0.048050500 0.050671436 0.051116954 0.051992879 0.054093478 0.056555593 0.057254989 0.058114425 0.059261868 0.060812007 0.063230012 0.064068841 0.067224744 0.067337677 0.068651758 0.072780606 0.074743624 0.076248372 0.078688091 0.081597170 0.082528103 0.084518611 0.085438045 0.090629196 0.098088847 0.098880321 0.104509890 0.109037115 0.113854102 0.116242627 0.117089448 0.118316003 0.124715870 0.126070980 0.138011825 0.139364558 0.141498283 0.143986222 0.147081588 0.148955376 0.160059612 0.164626408 0.176628931 0.177990627 0.181411249 0.184729308 0.186597197 0.201904223 0.203448965 0.214527827 0.221677650 0.226589621 0.230963697 0.245526792 0.261871871 0.271995413 0.296066493 0.325003741 0.329955881 0.339079193 0.371687065 0.435381444 0.450862523 0.479637624 0.524332382 0.581825479 0.619254552 0.625304951 0.660519889 0.701004454 0.739645339 0.749016416 0.757840882 0.771128208 0.775623712 0.788336772 0.799465827 0.805904698 0.817821831 0.820603664 0.825164685 0.839224598 0.854284359 0.865203168 0.869435522 0.878210094 0.904914694 0.909356123 0.912397772 0.923830364 0.927504686 0.932523147 0.940606438 0.966723801 0.994082580 0.994995429 1.017234319 1.059640160 1.428018335 1.520290474</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">220</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63001241" y3="1.8745511" z3="5.21069115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.84494464" y3="2.66980735" z3="4.47163814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41824833" y3="1.99406984" z3="5.53900739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27955694" y3="2.0531804" z3="6.08586847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86591733" y3="0.49017186" z3="4.6068574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64778872" y3="-0.28144621" z3="5.36587834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.149244" y3="0.32712085" z3="3.77736915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28746192" y3="0.28131118" z3="4.07058714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35521396" y3="-0.72720575" z3="3.6186251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45549718" y3="1.00365407" z3="3.24498215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42703404" y3="0.43070859" z3="5.0915524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48571458" y3="-0.693699" z3="6.1351667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49548358" y3="-1.71019723" z3="8.22086674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42994474" y3="-2.30233817" z3="8.21330401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35028265" y3="-1.34723487" z3="9.26245036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32433526" y3="-2.65438965" z3="7.89002192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22971277" y3="-3.42611959" z3="8.68254251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38544557" y3="-2.06660408" z3="7.91267805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46766072" y3="-3.34861881" z3="6.53608769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33764862" y3="-4.32226895" z3="6.18692909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.59974483" y3="-4.84748537" z3="5.24856543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.26596738" y3="-5.10664525" z3="6.96700984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0298477" y3="-3.65917741" z3="6.01297449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97478201" y3="-2.84513966" z3="5.26580605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38734298" y3="-3.21447927" z3="6.95580937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79177052" y3="-4.38424262" z3="5.67364397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29505932" y3="-1.62960338" z3="5.94851458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66308571" y3="-0.55645836" z3="7.27298951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86351404" y3="0.19070965" z3="7.25657455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80354208" y3="2.3028697" z3="7.67810618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5094109" y3="2.623013" z3="6.89005577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.97433975" y3="3.02745994" z3="7.722275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34346896" y3="2.33478127" z3="8.64498205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25594799" y3="0.9045503" z3="7.39741066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09328423" y3="0.18615552" z3="7.32655104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76043009" y3="0.89121984" z3="6.41378062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26609482" y3="0.39932562" z3="8.44609313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.13036319" y3="-0.68775353" z3="8.32752507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68311053" y3="0.56149788" z3="9.46404325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89751395" y3="1.07943831" z3="8.41312425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69702068" y3="2.1635595" z3="7.86301957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2324652" y3="0.74838436" z3="9.24849759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.63,1.8746,5.2107;-.8449,2.6698,4.4716;.4182,1.9941,5.539;-1.2796,2.0532,6.0859;-.8659,.4902,4.6069;-.6478,-.2814,5.3659;-.1492,.3271,3.7774;-2.2875,.2813,4.0706;-2.3552,-.7272,3.6186;-2.4555,1.0037,3.245;-3.427,.4307,5.0916;-4.3816,.387,4.5392;-3.3713,1.4125,5.6015;-3.4857,-.6937,6.1352;-2.4955,-1.7102,8.2209;-3.4299,-2.3023,8.2133;-2.3503,-1.3472,9.2625;-1.3243,-2.6544,7.89;-1.2297,-3.4261,8.6825;-.3854,-2.0666,7.9127;-1.4677,-3.3486,6.5361;-1.5441,-2.5778,5.7479;-2.4357,-3.8777,6.5089;-.3376,-4.3223,6.1869;-.5997,-4.8475,5.2486;-.266,-5.1066,6.967;1.0298,-3.6592,6.013;.9748,-2.8451,5.2658;1.3873,-3.2145,6.9558;1.7918,-4.3842,5.6736;-4.2951,-1.6296,5.9485;-2.6631,-.5565,7.273;-1.8635,.1907,7.2566;-6.8035,2.3029,7.6781;-7.5094,2.623,6.8901;-5.9743,3.0275,7.7223;-7.3435,2.3348,8.645;-6.2559,.9046,7.3974;-7.0933,.1862,7.3266;-5.7604,.8912,6.4138;-5.2661,.3993,8.4461;-5.1304,-.6878,8.3275;-5.6831,.5615,9.464;-3.8975,1.0794,8.4131;-3.697,2.1636,7.863;-3.2325,.7484,9.2485;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723391417003</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003905049645 0.000796642841 0.029915891798 0.008517168602</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033605936 -0.001151760 0.000087239 0.000900251 0.001438256 0.001766283 0.002640307 0.003157304 0.004509659 0.005268553 0.005877568 0.008604796 0.009137326 0.009860529 0.010296575 0.011218263 0.011958491 0.012409765 0.014736072 0.017376787 0.017931675 0.019488662 0.021179762 0.022711782 0.024855634 0.026263321 0.028227593 0.030380710 0.038314818 0.040414144 0.042121480 0.046977396 0.048082612 0.050670687 0.051254172 0.051995282 0.054103579 0.056560097 0.057255031 0.058115692 0.059262575 0.060811886 0.063245664 0.064107101 0.067254626 0.067339130 0.068648489 0.072862185 0.074750627 0.076248040 0.078754011 0.081602075 0.082528628 0.084526890 0.085436027 0.090657017 0.098095572 0.098893922 0.104511155 0.109103200 0.113852888 0.116343158 0.117097054 0.118313075 0.124767839 0.126070443 0.138012832 0.139377943 0.141497999 0.144150498 0.147090444 0.148974918 0.160047452 0.164676808 0.176874877 0.177988355 0.181438656 0.184731791 0.186594895 0.201909609 0.203536318 0.214668034 0.221671280 0.226591420 0.231078859 0.245507938 0.261884492 0.272217395 0.296115275 0.325139186 0.329979848 0.339097561 0.371687076 0.435382373 0.450862582 0.479651672 0.524572824 0.582145834 0.619300414 0.625331491 0.660537691 0.701023817 0.739837983 0.749079238 0.757871685 0.771127280 0.775903765 0.788466529 0.799475592 0.805907047 0.817833439 0.820626537 0.825182485 0.839276026 0.854289211 0.865284695 0.869577293 0.878347908 0.905327102 0.909448747 0.912407438 0.923865795 0.927510163 0.932725982 0.940613509 0.966724509 0.994169566 0.995209603 1.017277679 1.059631638 1.428890705 1.520892442</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">221</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62356822" y3="1.88030605" z3="5.21444878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.8346145" y3="2.67678343" z3="4.47550334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42572003" y3="1.9953906" z3="5.5447032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27474388" y3="2.05915587" z3="6.08744389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86123698" y3="0.49729565" z3="4.60905814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64598649" y3="-0.27536167" z3="5.3676489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14353531" y3="0.33359294" z3="3.78166104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28144118" y3="0.29067353" z3="4.07178553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34967028" y3="-0.71733814" z3="3.62074859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44713237" y3="1.01195472" z3="3.24599732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42083485" y3="0.4385472" z3="5.09271469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.3762779" y3="0.39437972" z3="4.54031933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37241508" y3="1.41739333" z3="5.59950373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48082453" y3="-0.68687016" z3="6.13557426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.4936331" y3="-1.70398758" z3="8.22254787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42970269" y3="-2.29331681" z3="8.21596332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34824508" y3="-1.33883604" z3="9.2617496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32584139" y3="-2.65161761" z3="7.8903304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22761573" y3="-3.42390431" z3="8.68444345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38521695" y3="-2.0664343" z3="7.90846094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.47551802" y3="-3.34806896" z3="6.53726095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55216893" y3="-2.5808172" z3="5.74713497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4457737" y3="-3.87623981" z3="6.51776462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34969989" y3="-4.32490747" z3="6.18810955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.61648195" y3="-4.85487918" z3="5.25419087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27663206" y3="-5.10496997" z3="6.97141483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.01786927" y3="-3.66630872" z3="6.00365572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.96397534" y3="-2.85717877" z3="5.25412606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38790985" y3="-3.21821611" z3="6.94441153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.77660692" y3="-4.39503093" z3="5.66080309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.2887576" y3="-1.62325008" z3="5.94582729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65609866" y3="-0.55337959" z3="7.27404054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85914368" y3="0.19711221" z3="7.25946798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80990337" y3="2.28758453" z3="7.66584921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52005436" y3="2.59309711" z3="6.87361489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.98420027" y3="3.01544681" z3="7.69987507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34887392" y3="2.32750431" z3="8.63217286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25432577" y3="0.88800728" z3="7.40153405">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08710901" y3="0.16160098" z3="7.3411698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7627351" y3="0.86366541" z3="6.41620512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25993795" y3="0.40125193" z3="8.45461093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11814869" y3="-0.68802627" z3="8.3500236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67751912" y3="0.57393906" z3="9.47165386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89563677" y3="1.08890037" z3="8.41478387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70097144" y3="2.16840691" z3="7.85945519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22382344" y3="0.75740594" z3="9.24812549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6236,1.8803,5.2144;-.8346,2.6768,4.4755;.4257,1.9954,5.5447;-1.2747,2.0592,6.0874;-.8612,.4973,4.6091;-.646,-.2754,5.3676;-.1435,.3336,3.7817;-2.2814,.2907,4.0718;-2.3497,-.7173,3.6207;-2.4471,1.012,3.246;-3.4208,.4385,5.0927;-4.3763,.3944,4.5403;-3.3724,1.4174,5.5995;-3.4808,-.6869,6.1356;-2.4936,-1.704,8.2225;-3.4297,-2.2933,8.216;-2.3482,-1.3388,9.2617;-1.3258,-2.6516,7.8903;-1.2276,-3.4239,8.6844;-.3852,-2.0664,7.9085;-1.4755,-3.3481,6.5373;-1.5522,-2.5808,5.7471;-2.4458,-3.8762,6.5178;-.3497,-4.3249,6.1881;-.6165,-4.8549,5.2542;-.2766,-5.105,6.9714;1.0179,-3.6663,6.0037;.964,-2.8572,5.2541;1.3879,-3.2182,6.9444;1.7766,-4.395,5.6608;-4.2888,-1.6233,5.9458;-2.6561,-.5534,7.274;-1.8591,.1971,7.2595;-6.8099,2.2876,7.6658;-7.5201,2.5931,6.8736;-5.9842,3.0154,7.6999;-7.3489,2.3275,8.6322;-6.2543,.888,7.4015;-7.0871,.1616,7.3412;-5.7627,.8637,6.4162;-5.2599,.4013,8.4546;-5.1181,-.688,8.35;-5.6775,.5739,9.4717;-3.8956,1.0889,8.4148;-3.701,2.1684,7.8595;-3.2238,.7574,9.2481;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723378947018</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003201327225 0.000798344420 0.031141238946 0.008514203389</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033595902 -0.001247494 0.000089533 0.000904809 0.001437715 0.001768771 0.002651182 0.003157727 0.004511865 0.005268897 0.005884244 0.008606590 0.009164730 0.009871446 0.010305345 0.011234505 0.011990521 0.012409625 0.014744737 0.017397645 0.017939069 0.019490228 0.021171411 0.022751570 0.024914139 0.026315062 0.028251443 0.030438295 0.038329072 0.040417460 0.042210264 0.047108228 0.048135740 0.050670024 0.051354029 0.052005864 0.054122643 0.056574341 0.057255778 0.058115605 0.059265863 0.060811706 0.063263850 0.064149501 0.067266343 0.067359563 0.068646138 0.072979743 0.074788690 0.076250146 0.078875566 0.081620861 0.082539518 0.084555070 0.085454245 0.090648334 0.098098986 0.098912992 0.104513804 0.109171716 0.113852126 0.116457285 0.117098880 0.118302319 0.124820914 0.126071579 0.138013280 0.139381485 0.141501551 0.144472242 0.147139691 0.148986260 0.160043821 0.164718886 0.177110818 0.177970868 0.181466658 0.184742643 0.186595573 0.201918103 0.203585167 0.214808669 0.221664080 0.226609342 0.231176144 0.245485780 0.261915940 0.272377506 0.296152879 0.325295049 0.329978717 0.339136857 0.371688075 0.435398551 0.450857901 0.479695345 0.524857753 0.582502036 0.619378054 0.625397238 0.660575967 0.701049191 0.739983791 0.749130546 0.757916748 0.771153760 0.776198576 0.788674950 0.799479484 0.805928715 0.817873549 0.820630467 0.825183854 0.839285715 0.854297227 0.865520657 0.869792832 0.878514634 0.905709627 0.909538184 0.912436016 0.923991803 0.927526619 0.933156759 0.940617511 0.966760598 0.994236984 0.995494778 1.017295323 1.059621852 1.429578173 1.521395345</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">222</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61688983" y3="1.88659278" z3="5.21784292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.82654397" y3="2.68362917" z3="4.47940478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43106961" y3="2.00172213" z3="5.54938023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26870511" y3="2.06589105" z3="6.0907544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85578579" y3="0.50423873" z3="4.61075723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64034852" y3="-0.26990493" z3="5.36813286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13894664" y3="0.34123918" z3="3.78101155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27704929" y3="0.30031497" z3="4.07261905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34628964" y3="-0.70613297" z3="3.61597671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44365484" y3="1.02672949" z3="3.24998472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41699014" y3="0.44639452" z3="5.09320561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37109219" y3="0.403525" z3="4.53976698">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36296488" y3="1.42705986" z3="5.60534646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47544999" y3="-0.68048168" z3="6.1343081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48980474" y3="-1.69657499" z3="8.22276098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42747052" y3="-2.28402074" z3="8.22047262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33783219" y3="-1.33210345" z3="9.26353042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32519785" y3="-2.6484745" z3="7.88959986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22861064" y3="-3.4163293" z3="8.68638673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38313685" y3="-2.0652959" z3="7.90228317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.48163003" y3="-3.35011322" z3="6.54079468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.5597275" y3="-2.58382535" z3="5.74807255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.45298263" y3="-3.87337566" z3="6.52360473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36003101" y3="-4.33280421" z3="6.19055751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.63297145" y3="-4.86639777" z3="5.26055707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28390241" y3="-5.10971132" z3="6.97822611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.00897705" y3="-3.67820403" z3="5.99649375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.94972065" y3="-2.87174714" z3="5.24080974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37687397" y3="-3.22470519" z3="6.93093858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.76409383" y3="-4.41012523" z3="5.65975084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28138957" y3="-1.61837655" z3="5.94341295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65522759" y3="-0.54340337" z3="7.27372668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85647844" y3="0.2041111" z3="7.26002147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.81619507" y3="2.26864041" z3="7.65526733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5297507" y3="2.56195587" z3="6.86288108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.99519138" y3="3.0034402" z3="7.67825416">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35262228" y3="2.31634723" z3="8.62346868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25349616" y3="0.8711181" z3="7.40447722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08284387" y3="0.14211352" z3="7.35218245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76077421" y3="0.83927697" z3="6.41996868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25529053" y3="0.40050636" z3="8.46166006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10731262" y3="-0.68742243" z3="8.36783334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67176337" y3="0.58085115" z3="9.4770584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89463763" y3="1.09453583" z3="8.41359141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70846029" y3="2.1764712" z3="7.85544117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21926154" y3="0.77328133" z3="9.24531222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6169,1.8866,5.2178;-.8265,2.6836,4.4794;.4311,2.0017,5.5494;-1.2687,2.0659,6.0908;-.8558,.5042,4.6108;-.6403,-.2699,5.3681;-.1389,.3412,3.781;-2.277,.3003,4.0726;-2.3463,-.7061,3.616;-2.4437,1.0267,3.25;-3.417,.4464,5.0932;-4.3711,.4035,4.5398;-3.363,1.4271,5.6053;-3.4754,-.6805,6.1343;-2.4898,-1.6966,8.2228;-3.4275,-2.284,8.2205;-2.3378,-1.3321,9.2635;-1.3252,-2.6485,7.8896;-1.2286,-3.4163,8.6864;-.3831,-2.0653,7.9023;-1.4816,-3.3501,6.5408;-1.5597,-2.5838,5.7481;-2.453,-3.8734,6.5236;-.36,-4.3328,6.1906;-.633,-4.8664,5.2606;-.2839,-5.1097,6.9782;1.009,-3.6782,5.9965;.9497,-2.8717,5.2408;1.3769,-3.2247,6.9309;1.7641,-4.4101,5.6598;-4.2814,-1.6184,5.9434;-2.6552,-.5434,7.2737;-1.8565,.2041,7.26;-6.8162,2.2686,7.6553;-7.5298,2.562,6.8629;-5.9952,3.0034,7.6783;-7.3526,2.3163,8.6235;-6.2535,.8711,7.4045;-7.0828,.1421,7.3522;-5.7608,.8393,6.42;-5.2553,.4005,8.4617;-5.1073,-.6874,8.3678;-5.6718,.5809,9.4771;-3.8946,1.0945,8.4136;-3.7085,2.1765,7.8554;-3.2193,.7733,9.2453;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723364660219</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002980248826 0.000789895389 0.027870590343 0.008520817420</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.033581949 -0.001163733 0.000090870 0.000906858 0.001435536 0.001765890 0.002652855 0.003158330 0.004514558 0.005272033 0.005885733 0.008606410 0.009183902 0.009893655 0.010321361 0.011239283 0.012000837 0.012411771 0.014745499 0.017420779 0.017950140 0.019489232 0.021161097 0.022766172 0.024958631 0.026352380 0.028282301 0.030463565 0.038334021 0.040419212 0.042271503 0.047242926 0.048220658 0.050669951 0.051391949 0.052029862 0.054140432 0.056581685 0.057261936 0.058117205 0.059274774 0.060814883 0.063284787 0.064194140 0.067275991 0.067382420 0.068647129 0.073094613 0.074868629 0.076255039 0.079059057 0.081645582 0.082559806 0.084609209 0.085456928 0.090665444 0.098100802 0.098941312 0.104524926 0.109225136 0.113856925 0.116558325 0.117099063 0.118293592 0.124872816 0.126081360 0.138010478 0.139380279 0.141503503 0.144902699 0.147214957 0.148985433 0.160033447 0.164747836 0.177301803 0.177959602 0.181500120 0.184761695 0.186599563 0.201917663 0.203612702 0.214874474 0.221658357 0.226660299 0.231253003 0.245476760 0.261976540 0.272485270 0.296137686 0.325441156 0.329978906 0.339116171 0.371693739 0.435429310 0.450859431 0.479765139 0.525086904 0.582831423 0.619398813 0.625503014 0.660630739 0.701069164 0.740153807 0.749163122 0.757999660 0.771217419 0.776532094 0.788963650 0.799479994 0.805991498 0.817914505 0.820632542 0.825191616 0.839286882 0.854298141 0.865731002 0.870247954 0.878634653 0.906012880 0.909674758 0.912490535 0.924063894 0.927547882 0.933786826 0.940677247 0.966762172 0.994268199 0.995709583 1.017294850 1.059647096 1.430153077 1.521814130</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">223</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61352497" y3="1.89569327" z3="5.22147196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.82222572" y3="2.69454391" z3="4.48433751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43492514" y3="2.00887234" z3="5.55448287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26628318" y3="2.0731662" z3="6.09371275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85177314" y3="0.51453454" z3="4.61172244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63824796" y3="-0.2609018" z3="5.36806093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13344932" y3="0.35289532" z3="3.78457779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27196757" y3="0.31101498" z3="4.0725913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33989455" y3="-0.69483112" z3="3.61654445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43726488" y3="1.0364143" z3="3.25030931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41190008" y3="0.45429902" z3="5.09385663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.36679663" y3="0.40979444" z3="4.54052505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36534313" y3="1.43216416" z3="5.60366319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.46949809" y3="-0.67414272" z3="6.13387176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48501875" y3="-1.68924193" z3="8.22416726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42384832" y3="-2.2744101" z3="8.2236375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33430324" y3="-1.32151362" z3="9.26105685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32482163" y3="-2.64534715" z3="7.89048665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22798711" y3="-3.41307468" z3="8.68827779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38051993" y3="-2.06617124" z3="7.89978583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.48781334" y3="-3.34931515" z3="6.54289043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.56254541" y3="-2.58652829" z3="5.74844787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.46268116" y3="-3.86892179" z3="6.53206383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37233122" y3="-4.33836774" z3="6.19392915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.65227849" y3="-4.87682145" z3="5.26813298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.29779551" y3="-5.11017345" z3="6.9848648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9978162" y3="-3.69143347" z3="5.98930723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.94304029" y3="-2.89255181" z3="5.22915526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37826531" y3="-3.23254064" z3="6.92056505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74908918" y3="-4.43006267" z3="5.6491818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27319795" y3="-1.61351022" z3="5.94061242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.64709443" y3="-0.53971338" z3="7.27388854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85251816" y3="0.2140517" z3="7.26120573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.82151788" y3="2.25408057" z3="7.6440589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.53906116" y3="2.53408528" z3="6.85007342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-6.00403417" y3="2.99173482" z3="7.65878897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.35603893" y3="2.30818457" z3="8.61237244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25146015" y3="0.8552091" z3="7.40763778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.07625844" y3="0.11854049" z3="7.365816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76211731" y3="0.81425222" z3="6.42188596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25010666" y3="0.40091478" z3="8.46818576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09569437" y3="-0.68812299" z3="8.38611066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.66858171" y3="0.58919994" z3="9.48183949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89333002" y3="1.10145037" z3="8.41406278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.71344388" y3="2.18005934" z3="7.85132664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21253639" y3="0.78299795" z3="9.24434452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6135,1.8957,5.2215;-.8222,2.6945,4.4843;.4349,2.0089,5.5545;-1.2663,2.0732,6.0937;-.8518,.5145,4.6117;-.6382,-.2609,5.3681;-.1334,.3529,3.7846;-2.272,.311,4.0726;-2.3399,-.6948,3.6165;-2.4373,1.0364,3.2503;-3.4119,.4543,5.0939;-4.3668,.4098,4.5405;-3.3653,1.4322,5.6037;-3.4695,-.6741,6.1339;-2.485,-1.6892,8.2242;-3.4238,-2.2744,8.2236;-2.3343,-1.3215,9.2611;-1.3248,-2.6453,7.8905;-1.228,-3.4131,8.6883;-.3805,-2.0662,7.8998;-1.4878,-3.3493,6.5429;-1.5625,-2.5865,5.7484;-2.4627,-3.8689,6.5321;-.3723,-4.3384,6.1939;-.6523,-4.8768,5.2681;-.2978,-5.1102,6.9849;.9978,-3.6914,5.9893;.943,-2.8926,5.2292;1.3783,-3.2325,6.9206;1.7491,-4.4301,5.6492;-4.2732,-1.6135,5.9406;-2.6471,-.5397,7.2739;-1.8525,.2141,7.2612;-6.8215,2.2541,7.6441;-7.5391,2.5341,6.8501;-6.004,2.9917,7.6588;-7.356,2.3082,8.6124;-6.2515,.8552,7.4076;-7.0763,.1185,7.3658;-5.7621,.8143,6.4219;-5.2501,.4009,8.4682;-5.0957,-.6881,8.3861;-5.6686,.5892,9.4818;-3.8933,1.1015,8.4141;-3.7134,2.1801,7.8513;-3.2125,.783,9.2443;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723345630109</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003296187214 0.000727147736 0.028898718824 0.008525866265</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.021086661 -0.001642066 -0.000492119 0.000251220 0.000931726 0.001810919 0.001900472 0.003021195 0.004457501 0.005259879 0.005871131 0.006459713 0.008664778 0.009412123 0.010312925 0.011025852 0.011613542 0.012184333 0.014736546 0.017349121 0.017925344 0.018988333 0.021101775 0.022776950 0.023858683 0.026413057 0.028293139 0.030471727 0.038302405 0.040424673 0.042260247 0.047374433 0.048285864 0.050438927 0.051118963 0.052072630 0.054116577 0.056600783 0.057243068 0.058147232 0.058923473 0.060842813 0.063285775 0.064178734 0.067134082 0.067397110 0.068613467 0.073224044 0.075198510 0.076030756 0.079275668 0.081537139 0.082587426 0.084742600 0.085570599 0.090392743 0.098132850 0.099073586 0.104554696 0.109304085 0.113876410 0.116574762 0.117094603 0.118374832 0.124002691 0.126133662 0.137745727 0.139373526 0.141457398 0.145150046 0.147316925 0.148957458 0.160164605 0.164771932 0.177205707 0.177920894 0.181443469 0.184753002 0.186611785 0.201789687 0.203629578 0.214079865 0.221386474 0.226661315 0.231097252 0.244327254 0.261671077 0.271930758 0.295655714 0.325620556 0.329978686 0.339130397 0.371723156 0.435395924 0.450099543 0.479743136 0.525110746 0.583104893 0.619406880 0.625639035 0.660640225 0.701086837 0.739282413 0.749146064 0.757965550 0.771275603 0.776718394 0.789142705 0.799486104 0.806055625 0.818012879 0.820631925 0.825274405 0.839319303 0.854251903 0.862589431 0.870509586 0.878676737 0.906217512 0.909668064 0.912508988 0.923978636 0.927505916 0.934277697 0.940735407 0.966802820 0.994287413 0.995806000 1.017126771 1.056630950 1.429583225 1.521636809</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">224</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.60475053" y3="1.89647134" z3="5.22472022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.8097328" y3="2.69535434" z3="4.486648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.44277784" y3="2.00695751" z3="5.55867527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25755888" y3="2.07782515" z3="6.0967695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8476426" y3="0.51581569" z3="4.61595185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63601064" y3="-0.26024693" z3="5.37249349">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13043005" y3="0.35147451" z3="3.78769383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.26831493" y3="0.31771532" z3="4.07579958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33924172" y3="-0.68641153" z3="3.61467257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43262009" y3="1.04825627" z3="3.25643423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.40853375" y3="0.46110358" z3="5.0957116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.36212384" y3="0.42300587" z3="4.54055429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35543731" y3="1.43810617" z3="5.61302248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47039041" y3="-0.67020775" z3="6.13144661">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49406242" y3="-1.6895249" z3="8.22330565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43205634" y3="-2.27557838" z3="8.21907468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34239222" y3="-1.32589883" z3="9.26467722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33070473" y3="-2.64339545" z3="7.89046043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22909194" y3="-3.40643839" z3="8.69243145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38837262" y3="-2.06060138" z3="7.89456359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.49395225" y3="-3.35519005" z3="6.54781005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.57889189" y3="-2.59607257" z3="5.74908673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.46430475" y3="-3.88110953" z3="6.54229291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.37360193" y3="-4.33898287" z3="6.19891891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.65500315" y3="-4.88720197" z3="5.28070049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28468211" y3="-5.10405663" z3="6.99730735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.99058003" y3="-3.68288688" z3="5.97815814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.91917183" y3="-2.88828644" z3="5.21158183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.36987919" y3="-3.21467734" z3="6.90123714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.74362047" y3="-4.41696866" z3="5.64214625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.27332735" y3="-1.60841049" z3="5.93436117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65697629" y3="-0.53343293" z3="7.27727798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85185335" y3="0.20673208" z3="7.26224623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.8173859" y3="2.24418378" z3="7.6340642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5422625" y3="2.51506985" z3="6.84228678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.99851278" y3="2.98172194" z3="7.62989025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3436967" y3="2.31344859" z3="8.6071137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25305056" y3="0.84319763" z3="7.41268653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08112519" y3="0.11070341" z3="7.38530524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76941355" y3="0.78680074" z3="6.4252427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.24589183" y3="0.39889747" z3="8.47326658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.09747628" y3="-0.69179694" z3="8.40156484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65731156" y3="0.60140054" z3="9.48663653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88539608" y3="1.09378814" z3="8.40375523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.71048974" y3="2.17491381" z3="7.83905765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20592462" y3="0.78488933" z3="9.23878626">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6048,1.8965,5.2247;-.8097,2.6954,4.4866;.4428,2.007,5.5587;-1.2576,2.0778,6.0968;-.8476,.5158,4.616;-.636,-.2602,5.3725;-.1304,.3515,3.7877;-2.2683,.3177,4.0758;-2.3392,-.6864,3.6147;-2.4326,1.0483,3.2564;-3.4085,.4611,5.0957;-4.3621,.423,4.5406;-3.3554,1.4381,5.613;-3.4704,-.6702,6.1314;-2.4941,-1.6895,8.2233;-3.4321,-2.2756,8.2191;-2.3424,-1.3259,9.2647;-1.3307,-2.6434,7.8905;-1.2291,-3.4064,8.6924;-.3884,-2.0606,7.8946;-1.494,-3.3552,6.5478;-1.5789,-2.5961,5.7491;-2.4643,-3.8811,6.5423;-.3736,-4.339,6.1989;-.655,-4.8872,5.2807;-.2847,-5.1041,6.9973;.9906,-3.6829,5.9782;.9192,-2.8883,5.2116;1.3699,-3.2147,6.9012;1.7436,-4.417,5.6421;-4.2733,-1.6084,5.9344;-2.657,-.5334,7.2773;-1.8519,.2067,7.2622;-6.8174,2.2442,7.6341;-7.5423,2.5151,6.8423;-5.9985,2.9817,7.6299;-7.3437,2.3134,8.6071;-6.2531,.8432,7.4127;-7.0811,.1107,7.3853;-5.7694,.7868,6.4252;-5.2459,.3989,8.4733;-5.0975,-.6918,8.4016;-5.6573,.6014,9.4866;-3.8854,1.0938,8.4038;-3.7105,2.1749,7.8391;-3.2059,.7849,9.2388;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723337090229</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002913722650 0.000734869786 0.028897354392 0.008510508418</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.021163700 -0.001542674 0.000024137 0.000253959 0.000941598 0.001812871 0.001913679 0.003023741 0.004463088 0.005264076 0.005869831 0.006488823 0.008667143 0.009412064 0.010322655 0.011028842 0.011632572 0.012184962 0.014745839 0.017376987 0.017927554 0.018997653 0.021100904 0.022777127 0.023874297 0.026407380 0.028337731 0.030474283 0.038301826 0.040425393 0.042259700 0.047437028 0.048365934 0.050442587 0.051117242 0.052088862 0.054131174 0.056622511 0.057257356 0.058152341 0.058935229 0.060845636 0.063292002 0.064201828 0.067132512 0.067409428 0.068625965 0.073266463 0.075283981 0.076046134 0.079414327 0.081563934 0.082651269 0.084799601 0.085586594 0.090388775 0.098136986 0.099126459 0.104559714 0.109317505 0.113903970 0.116610604 0.117098123 0.118367320 0.124033149 0.126133089 0.137751421 0.139374550 0.141461177 0.145437255 0.147465739 0.149012232 0.160172381 0.164770106 0.177301897 0.177911783 0.181446173 0.184800917 0.186618626 0.201838404 0.203642279 0.214077130 0.221381180 0.226710197 0.231096504 0.244327850 0.261863310 0.271929607 0.295633964 0.325773953 0.329983918 0.339144564 0.371759682 0.435425496 0.450132446 0.479837770 0.525111162 0.583386758 0.619416311 0.625802198 0.660650759 0.701086411 0.739452362 0.749150734 0.758054624 0.771313121 0.776941015 0.789386842 0.799487677 0.806102655 0.818025124 0.820851370 0.825293444 0.839418318 0.854251230 0.862581997 0.871115828 0.878708242 0.906375192 0.909785119 0.912507151 0.924044238 0.927578540 0.934744293 0.941235836 0.966799815 0.994334681 0.995837009 1.017198646 1.056979543 1.429611776 1.521748353</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">225</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.60105185" y3="1.89009832" z3="5.22522444">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.80295793" y3="2.69001882" z3="4.48707058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.44813812" y3="1.99522103" z3="5.55865933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25319316" y3="2.07361867" z3="6.09685647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.84947051" y3="0.51068705" z3="4.61524911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63991331" y3="-0.26705386" z3="5.3708126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.13325869" y3="0.34420258" z3="3.78733365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27122331" y3="0.31823394" z3="4.07584469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34531044" y3="-0.68476511" z3="3.61407238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43266939" y3="1.04927574" z3="3.2575461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41049964" y3="0.46368526" z3="5.09710265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.36504169" y3="0.43087796" z3="4.54240625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35668639" y3="1.43681471" z3="5.6167221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.47771775" y3="-0.67019137" z3="6.12930895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50565192" y3="-1.69753862" z3="8.22158539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44182352" y3="-2.28644442" z3="8.20748344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36765085" y3="-1.33660442" z3="9.262357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3377265" y3="-2.64634821" z3="7.89367621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23658417" y3="-3.40814657" z3="8.69564175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39788916" y3="-2.06061088" z3="7.90086717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.49376915" y3="-3.36161609" z3="6.55139544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.586661" y3="-2.60570281" z3="5.75205671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.45842028" y3="-3.8998744" z3="6.54907187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.36202085" y3="-4.33307868" z3="6.20348163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.64104503" y3="-4.88855823" z3="5.28770181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.26340528" y3="-5.09370036" z3="7.00310792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.9927027" y3="-3.66148068" z3="5.97575341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.91188151" y3="-2.86945197" z3="5.21037079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37711358" y3="-3.18850007" z3="6.8976976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7530208" y3="-4.38807131" z3="5.63119013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.28130518" y3="-1.60605218" z3="5.92913294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66544452" y3="-0.53832064" z3="7.28033545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85430628" y3="0.19806097" z3="7.2608516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80718247" y3="2.25463278" z3="7.63211125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5370923" y3="2.52515155" z3="6.84656237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.98251043" y3="2.98444476" z3="7.61830971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32462217" y3="2.333715" z3="8.6093172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25501115" y3="0.84609894" z3="7.41614061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.08963729" y3="0.11867718" z3="7.39980308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77962124" y3="0.77842739" z3="6.42507038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.24595384" y3="0.39753801" z3="8.47254946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.10761422" y3="-0.69596007" z3="8.40102792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.65266634" y3="0.60576488" z3="9.48518494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.87782728" y3="1.07906338" z3="8.39533286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70018363" y3="2.16173744" z3="7.83225357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2042054" y3="0.77248081" z3="9.23625733">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6011,1.8901,5.2252;-.803,2.69,4.4871;.4481,1.9952,5.5587;-1.2532,2.0736,6.0969;-.8495,.5107,4.6152;-.6399,-.2671,5.3708;-.1333,.3442,3.7873;-2.2712,.3182,4.0758;-2.3453,-.6848,3.6141;-2.4327,1.0493,3.2575;-3.4105,.4637,5.0971;-4.365,.4309,4.5424;-3.3567,1.4368,5.6167;-3.4777,-.6702,6.1293;-2.5057,-1.6975,8.2216;-3.4418,-2.2864,8.2075;-2.3677,-1.3366,9.2624;-1.3377,-2.6463,7.8937;-1.2366,-3.4081,8.6956;-.3979,-2.0606,7.9009;-1.4938,-3.3616,6.5514;-1.5867,-2.6057,5.7521;-2.4584,-3.8999,6.5491;-.362,-4.3331,6.2035;-.641,-4.8886,5.2877;-.2634,-5.0937,7.0031;.9927,-3.6615,5.9758;.9119,-2.8695,5.2104;1.3771,-3.1885,6.8977;1.753,-4.3881,5.6312;-4.2813,-1.6061,5.9291;-2.6654,-.5383,7.2803;-1.8543,.1981,7.2609;-6.8072,2.2546,7.6321;-7.5371,2.5252,6.8466;-5.9825,2.9844,7.6183;-7.3246,2.3337,8.6093;-6.255,.8461,7.4161;-7.0896,.1187,7.3998;-5.7796,.7784,6.4251;-5.246,.3975,8.4725;-5.1076,-.696,8.401;-5.6527,.6058,9.4852;-3.8778,1.0791,8.3953;-3.7002,2.1617,7.8323;-3.2042,.7725,9.2363;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723353250291</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003864375305 0.000766063103 0.024535590183 0.008513066511</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.021190895 -0.000972575 0.000155045 0.000264699 0.000948960 0.001814062 0.001939486 0.003024363 0.004457315 0.005259557 0.005878845 0.006572133 0.008675216 0.009414251 0.010323166 0.011028292 0.011642249 0.012185328 0.014746921 0.017379617 0.017941479 0.019007894 0.021115520 0.022778550 0.023920733 0.026405882 0.028361624 0.030475208 0.038299483 0.040425099 0.042277348 0.047458464 0.048465926 0.050442848 0.051116588 0.052103762 0.054141369 0.056649253 0.057261629 0.058153215 0.058948683 0.060845538 0.063302679 0.064204399 0.067145712 0.067421909 0.068625502 0.073276817 0.075400693 0.076091972 0.079454418 0.081606497 0.082702648 0.084883765 0.085613516 0.090404699 0.098156250 0.099172859 0.104569559 0.109324758 0.113927499 0.116641358 0.117103487 0.118378602 0.124101044 0.126132961 0.137767119 0.139382328 0.141475469 0.145640005 0.147614290 0.149047253 0.160165837 0.164780687 0.177382180 0.177932906 0.181458072 0.184806018 0.186649074 0.201850344 0.203640753 0.214128395 0.221386504 0.226718281 0.231094993 0.244341476 0.262005947 0.271929500 0.295790585 0.325783327 0.329981606 0.339131134 0.371790195 0.435608376 0.450227116 0.479900775 0.525131133 0.583487523 0.619427009 0.625919039 0.660660877 0.701090549 0.739501205 0.749184667 0.758086766 0.771334603 0.776996624 0.789642980 0.799492614 0.806117650 0.818213280 0.820903880 0.825367278 0.839457460 0.854251632 0.863339085 0.871197614 0.878754559 0.906516164 0.909897050 0.912505043 0.924301088 0.927585868 0.935406274 0.941281939 0.966833365 0.994335750 0.995839310 1.017214175 1.056988794 1.429660962 1.521757131</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">226</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.60284261" y3="1.88245567" z3="5.21919926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.80591435" y3="2.68235774" z3="4.48177669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4468583" y3="1.9872456" z3="5.54940149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25215039" y3="2.06671825" z3="6.09343344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85481441" y3="0.50311515" z3="4.61081458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64533912" y3="-0.27379722" z3="5.36663189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14031499" y3="0.33484136" z3="3.78059573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.27781081" y3="0.31189694" z3="4.07409865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35469472" y3="-0.69125776" z3="3.61270358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43968357" y3="1.04303128" z3="3.25538017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41578534" y3="0.45979151" z3="5.09658242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37052036" y3="0.42984506" z3="4.54287185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35640351" y3="1.43392432" z3="5.61715425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48432629" y3="-0.67451478" z3="6.12861025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51422428" y3="-1.70842472" z3="8.21691002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4495198" y3="-2.29808215" z3="8.19577774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3780582" y3="-1.35126707" z3="9.26265803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34167784" y3="-2.65411942" z3="7.89395266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24099392" y3="-3.41665664" z3="8.69665192">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40327407" y3="-2.06491629" z3="7.90627266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.48743434" y3="-3.36732994" z3="6.55036825">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.58518731" y3="-2.60922044" z3="5.75223632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.44672828" y3="-3.91398827" z3="6.54299993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.34679093" y3="-4.3287451" z3="6.20221973">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.61650944" y3="-4.88156606" z3="5.28343415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.24438489" y3="-5.0927535" z3="6.99977154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.00521938" y3="-3.64693838" z3="5.98335244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.91950007" y3="-2.84919414" z3="5.22212641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.37842563" y3="-3.17799648" z3="6.90883507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.77094088" y3="-4.36597496" z3="5.64085241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29345628" y3="-1.60608405" z3="5.9292311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67009648" y3="-0.54673423" z3="7.27661904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85683037" y3="0.18485299" z3="7.26051229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80110352" y3="2.26877209" z3="7.64029158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52848464" y3="2.54854656" z3="6.85416896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.97340417" y3="2.99608431" z3="7.62988525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31865964" y3="2.34440503" z3="8.61729512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25648959" y3="0.86027812" z3="7.41468949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09450822" y3="0.13915392" z3="7.39058558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77886749" y3="0.79817303" z3="6.42480048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25047445" y3="0.40042698" z3="8.4704676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11464344" y3="-0.69246168" z3="8.39106633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.6570614" y3="0.60297023" z3="9.48462115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.88133961" y3="1.07954576" z3="8.40224875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69584508" y3="2.16308203" z3="7.844364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.20826493" y3="0.76096556" z3="9.239368">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6028,1.8825,5.2192;-.8059,2.6824,4.4818;.4469,1.9872,5.5494;-1.2522,2.0667,6.0934;-.8548,.5031,4.6108;-.6453,-.2738,5.3666;-.1403,.3348,3.7806;-2.2778,.3119,4.0741;-2.3547,-.6913,3.6127;-2.4397,1.043,3.2554;-3.4158,.4598,5.0966;-4.3705,.4298,4.5429;-3.3564,1.4339,5.6172;-3.4843,-.6745,6.1286;-2.5142,-1.7084,8.2169;-3.4495,-2.2981,8.1958;-2.3781,-1.3513,9.2627;-1.3417,-2.6541,7.894;-1.241,-3.4167,8.6967;-.4033,-2.0649,7.9063;-1.4874,-3.3673,6.5504;-1.5852,-2.6092,5.7522;-2.4467,-3.914,6.543;-.3468,-4.3287,6.2022;-.6165,-4.8816,5.2834;-.2444,-5.0928,6.9998;1.0052,-3.6469,5.9834;.9195,-2.8492,5.2221;1.3784,-3.178,6.9088;1.7709,-4.366,5.6409;-4.2935,-1.6061,5.9292;-2.6701,-.5467,7.2766;-1.8568,.1849,7.2605;-6.8011,2.2688,7.6403;-7.5285,2.5485,6.8542;-5.9734,2.9961,7.6299;-7.3187,2.3444,8.6173;-6.2565,.8603,7.4147;-7.0945,.1392,7.3906;-5.7789,.7982,6.4248;-5.2505,.4004,8.4705;-5.1146,-.6925,8.3911;-5.6571,.603,9.4846;-3.8813,1.0795,8.4022;-3.6958,2.1631,7.8444;-3.2083,.761,9.2394;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723360919987</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003459697480 0.000688995763 0.029440214950 0.008511943041</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020247274 -0.000743689 0.000110169 0.000442986 0.000950265 0.001830393 0.001911750 0.003048174 0.004465480 0.005257494 0.005881827 0.006548304 0.008673562 0.009420781 0.010323744 0.011025348 0.011646379 0.012185509 0.014747055 0.017382303 0.017916192 0.019009598 0.021120981 0.022792708 0.023922367 0.026399115 0.028381957 0.030474710 0.038292857 0.040425660 0.042271342 0.047468921 0.048526947 0.050473778 0.051128372 0.052131683 0.054170641 0.056655923 0.057266368 0.058162247 0.058965785 0.060852047 0.063303439 0.064215416 0.067148104 0.067422663 0.068627778 0.073294927 0.075477229 0.076113844 0.079499895 0.081620606 0.082731800 0.084930804 0.085621994 0.090446787 0.098184975 0.099237594 0.104569201 0.109328525 0.113954036 0.116676453 0.117103209 0.118382002 0.124153060 0.126133024 0.137776381 0.139397217 0.141476915 0.145802660 0.147680327 0.149163896 0.160187309 0.164785553 0.177396869 0.177948723 0.181461937 0.184807191 0.186663918 0.201854310 0.203642079 0.214132724 0.221390609 0.226743990 0.231097657 0.244365129 0.262115757 0.271945222 0.295792893 0.325841283 0.329982675 0.339195292 0.371823886 0.435604523 0.450276441 0.479946655 0.525130770 0.583603737 0.619433338 0.626022784 0.660661533 0.701091624 0.739687592 0.749182667 0.758107837 0.771337558 0.777059214 0.789888579 0.799499251 0.806134178 0.818224136 0.820974346 0.825428271 0.839542280 0.854269009 0.863322524 0.871379863 0.878764208 0.906581545 0.910036748 0.912516244 0.924302336 0.927690465 0.935530332 0.941809998 0.966917858 0.994341035 0.995840980 1.017227295 1.057388795 1.429667066 1.521756858</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">227</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.60671028" y3="1.87177548" z3="5.21579369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.81176353" y3="2.67270075" z3="4.47993252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.44387763" y3="1.97602801" z3="5.54377681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25394297" y3="2.05437686" z3="6.09113551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.85956925" y3="0.49352671" z3="4.60574844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.649833" y3="-0.28494761" z3="5.36057928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14566798" y3="0.32662232" z3="3.7756937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28328395" y3="0.30394946" z3="4.0704836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3612372" y3="-0.69926792" z3="3.6096266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44626171" y3="1.03526067" z3="3.25197578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.41881442" y3="0.45258114" z3="5.09570624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37542391" y3="0.42118734" z3="4.54456404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35933673" y3="1.42772494" z3="5.61193818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48560914" y3="-0.68093073" z3="6.12957023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50963786" y3="-1.71415973" z3="8.2154052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44583091" y3="-2.30349591" z3="8.19413775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3788468" y3="-1.35437859" z3="9.25779402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33767479" y3="-2.66072839" z3="7.89496894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24421622" y3="-3.42729767" z3="8.69307759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39924145" y3="-2.07334751" z3="7.91578228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.47923285" y3="-3.3664151" z3="6.54569477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.57320846" y3="-2.60401855" z3="5.75247276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43880935" y3="-3.91290052" z3="6.53195622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33722138" y3="-4.32530801" z3="6.19738794">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.60262282" y3="-4.87202869" z3="5.27224777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.24169096" y3="-5.09413993" z3="6.98918718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.01478802" y3="-3.64145543" z3="5.9916667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.93656932" y3="-2.84225823" z3="5.23290867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38454164" y3="-3.17457958" z3="6.92249206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.78418004" y3="-4.35847063" z3="5.65004364">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29767203" y3="-1.61191103" z3="5.93200401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66290481" y3="-0.55813357" z3="7.27036215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8603223" y3="0.18726484" z3="7.25981275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80460469" y3="2.28299344" z3="7.65038328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52483064" y3="2.57215438" z3="6.86256379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.97717377" y3="3.00920495" z3="7.65794978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33055085" y3="2.3463459" z3="8.62332144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25585568" y3="0.87676868" z3="7.41149945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09228785" y3="0.15305536" z3="7.37347669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77147" y3="0.82761324" z3="6.4236844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.25756864" y3="0.4060832" z3="8.46771834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11665894" y3="-0.68362413" z3="8.37882023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67214311" y3="0.59528938" z3="9.48268213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89214342" y3="1.08997695" z3="8.41573757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69972421" y3="2.17066394" z3="7.85973628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.21632659" y3="0.76110573" z3="9.24438783">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6067,1.8718,5.2158;-.8118,2.6727,4.4799;.4439,1.976,5.5438;-1.2539,2.0544,6.0911;-.8596,.4935,4.6057;-.6498,-.2849,5.3606;-.1457,.3266,3.7757;-2.2833,.3039,4.0705;-2.3612,-.6993,3.6096;-2.4463,1.0353,3.252;-3.4188,.4526,5.0957;-4.3754,.4212,4.5446;-3.3593,1.4277,5.6119;-3.4856,-.6809,6.1296;-2.5096,-1.7142,8.2154;-3.4458,-2.3035,8.1941;-2.3788,-1.3544,9.2578;-1.3377,-2.6607,7.895;-1.2442,-3.4273,8.6931;-.3992,-2.0733,7.9158;-1.4792,-3.3664,6.5457;-1.5732,-2.604,5.7525;-2.4388,-3.9129,6.532;-.3372,-4.3253,6.1974;-.6026,-4.872,5.2722;-.2417,-5.0941,6.9892;1.0148,-3.6415,5.9917;.9366,-2.8423,5.2329;1.3845,-3.1746,6.9225;1.7842,-4.3585,5.65;-4.2977,-1.6119,5.932;-2.6629,-.5581,7.2704;-1.8603,.1873,7.2598;-6.8046,2.283,7.6504;-7.5248,2.5722,6.8626;-5.9772,3.0092,7.6579;-7.3306,2.3463,8.6233;-6.2559,.8768,7.4115;-7.0923,.1531,7.3735;-5.7715,.8276,6.4237;-5.2576,.4061,8.4677;-5.1167,-.6836,8.3788;-5.6721,.5953,9.4827;-3.8921,1.09,8.4157;-3.6997,2.1707,7.8597;-3.2163,.7611,9.2444;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723376556107</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001959075650 0.000479325255 0.032254842750 0.008512528486</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020165210 -0.000516861 0.000086028 0.000419542 0.000949985 0.001824325 0.001903953 0.003062739 0.004491772 0.005258671 0.005883854 0.006542448 0.008679550 0.009424285 0.010325587 0.011026158 0.011649760 0.012186404 0.014749663 0.017381159 0.017899155 0.019013516 0.021122625 0.022805542 0.023930765 0.026406199 0.028396694 0.030480303 0.038307121 0.040430678 0.042270919 0.047469435 0.048573250 0.050473747 0.051141990 0.052140870 0.054203715 0.056666219 0.057265136 0.058175121 0.058970697 0.060858527 0.063303789 0.064245274 0.067152657 0.067422253 0.068633404 0.073313037 0.075554673 0.076134763 0.079522744 0.081646461 0.082770504 0.084966587 0.085629750 0.090468315 0.098196818 0.099275821 0.104570278 0.109330230 0.113960614 0.116737329 0.117102997 0.118389564 0.124209351 0.126132910 0.137777362 0.139416801 0.141486779 0.145918220 0.147728340 0.149319467 0.160199270 0.164809796 0.177405410 0.177970168 0.181470740 0.184806132 0.186694086 0.201842651 0.203644461 0.214223682 0.221396406 0.226759739 0.231107286 0.244418051 0.262274059 0.271998137 0.295814570 0.325864316 0.329984302 0.339245049 0.371889928 0.435626895 0.450274508 0.479990123 0.525130512 0.583657890 0.619474418 0.626205775 0.660663932 0.701096215 0.739695800 0.749215833 0.758113576 0.771338770 0.777093113 0.790242587 0.799507688 0.806138134 0.818320314 0.821005704 0.825529959 0.839607104 0.854269860 0.863428849 0.871434656 0.878799207 0.906617802 0.910294542 0.912520460 0.924317430 0.927719013 0.935836519 0.941884827 0.966971763 0.994342782 0.995838127 1.017243318 1.057411626 1.429666320 1.521759308</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">228</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61177494" y3="1.862587" z3="5.21317819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.8196303" y3="2.66483622" z3="4.47955299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43902128" y3="1.9676622" z3="5.53971667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25717816" y3="2.0427178" z3="6.09033314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86412632" y3="0.48452865" z3="4.60209179">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65462868" y3="-0.29328842" z3="5.35698679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15042206" y3="0.31794617" z3="3.77087025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.28800713" y3="0.29366955" z3="4.06766294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36701523" y3="-0.71112851" z3="3.60999098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44959384" y3="1.02213658" z3="3.24723961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.4227893" y3="0.44467203" z3="5.09285281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37932129" y3="0.41151464" z3="4.54287121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36127942" y3="1.42212262" z3="5.60636886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48648711" y3="-0.68782301" z3="6.1288402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50819934" y3="-1.71762982" z3="8.21278894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44393859" y3="-2.30710781" z3="8.19292895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37224639" y3="-1.35661528" z3="9.25749031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33494631" y3="-2.66280672" z3="7.89306511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2398864" y3="-3.4321743" z3="8.69058652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39631946" y3="-2.0730391" z3="7.9155531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.47239919" y3="-3.36213521" z3="6.54122297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.56310326" y3="-2.59529902" z3="5.75105567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43287365" y3="-3.90659284" z3="6.52094939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33041748" y3="-4.32066727" z3="6.19195557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.59007086" y3="-4.85798466" z3="5.26011397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.24049242" y3="-5.09701713" z3="6.97841161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.02544127" y3="-3.63900111" z3="6.00200213">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95335214" y3="-2.83430078" z3="5.24697284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38344999" y3="-3.17892812" z3="6.93809531">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.7955412" y3="-4.35652819" z3="5.6645939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29971753" y3="-1.61966271" z3="5.9328291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66015763" y3="-0.56513861" z3="7.26384116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86402147" y3="0.18539398" z3="7.25928607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80734502" y3="2.29425702" z3="7.66399573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.52070672" y3="2.59542298" z3="6.87336584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.98051934" y3="3.022602" z3="7.68723975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34019348" y3="2.34332412" z3="8.6330468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25620353" y3="0.89209723" z3="7.40752135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09139149" y3="0.16991859" z3="7.35172311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76302861" y3="0.85986809" z3="6.4231719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.263178" y3="0.40929351" z3="8.46382908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.11848762" y3="-0.67855566" z3="8.36433552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68204769" y3="0.58426502" z3="9.48047479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90152191" y3="1.09896555" z3="8.42655203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70310323" y3="2.17674448" z3="7.87184248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.22200431" y3="0.75733448" z3="9.2484908">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6118,1.8626,5.2132;-.8196,2.6648,4.4796;.439,1.9677,5.5397;-1.2572,2.0427,6.0903;-.8641,.4845,4.6021;-.6546,-.2933,5.357;-.1504,.3179,3.7709;-2.288,.2937,4.0677;-2.367,-.7111,3.61;-2.4496,1.0221,3.2472;-3.4228,.4447,5.0929;-4.3793,.4115,4.5429;-3.3613,1.4221,5.6064;-3.4865,-.6878,6.1288;-2.5082,-1.7176,8.2128;-3.4439,-2.3071,8.1929;-2.3722,-1.3566,9.2575;-1.3349,-2.6628,7.8931;-1.2399,-3.4322,8.6906;-.3963,-2.073,7.9156;-1.4724,-3.3621,6.5412;-1.5631,-2.5953,5.7511;-2.4329,-3.9066,6.5209;-.3304,-4.3207,6.192;-.5901,-4.858,5.2601;-.2405,-5.097,6.9784;1.0254,-3.639,6.002;.9534,-2.8343,5.247;1.3834,-3.1789,6.9381;1.7955,-4.3565,5.6646;-4.2997,-1.6197,5.9328;-2.6602,-.5651,7.2638;-1.864,.1854,7.2593;-6.8073,2.2943,7.664;-7.5207,2.5954,6.8734;-5.9805,3.0226,7.6872;-7.3402,2.3433,8.633;-6.2562,.8921,7.4075;-7.0914,.1699,7.3517;-5.763,.8599,6.4232;-5.2632,.4093,8.4638;-5.1185,-.6786,8.3643;-5.682,.5843,9.4805;-3.9015,1.099,8.4266;-3.7031,2.1767,7.8718;-3.222,.7573,9.2485;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723395922048</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001879216615 0.000503408649 0.030781854238 0.008514438426</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020304495 -0.000364583 0.000102216 0.000460067 0.000967898 0.001826803 0.001913134 0.003087331 0.004510163 0.005266073 0.005886828 0.006555361 0.008700125 0.009434094 0.010326637 0.011029246 0.011653502 0.012186703 0.014750568 0.017380948 0.017977432 0.019016859 0.021130963 0.022810809 0.023939740 0.026418179 0.028406603 0.030490255 0.038321025 0.040439884 0.042272811 0.047469701 0.048595890 0.050477233 0.051151556 0.052145801 0.054239965 0.056688363 0.057266971 0.058180269 0.058977790 0.060868548 0.063304212 0.064275199 0.067160652 0.067422957 0.068643009 0.073319932 0.075595391 0.076164613 0.079522824 0.081670059 0.082786517 0.084988411 0.085636297 0.090490585 0.098200326 0.099317547 0.104574762 0.109345320 0.113960928 0.116774312 0.117102660 0.118399942 0.124245989 0.126132834 0.137778535 0.139425468 0.141530833 0.145930503 0.147751755 0.149398800 0.160211874 0.164835656 0.177412261 0.177989669 0.181486967 0.184806367 0.186746026 0.201852890 0.203647235 0.214247931 0.221402155 0.226768630 0.231109551 0.244485969 0.262469611 0.272063220 0.295964613 0.325872499 0.329989811 0.339310482 0.371947427 0.435726184 0.450305738 0.479993512 0.525132012 0.583658925 0.619478928 0.626375039 0.660695974 0.701097728 0.739699927 0.749300350 0.758116671 0.771341331 0.777105047 0.790488915 0.799507504 0.806180215 0.818415799 0.821063427 0.825632503 0.839657793 0.854283340 0.863565903 0.871472321 0.878852754 0.906636464 0.910463437 0.912535192 0.924328110 0.927719912 0.936121192 0.941896950 0.967021089 0.994342632 0.995837358 1.017250352 1.057428184 1.429880073 1.521765784</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">229</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61725872" y3="1.85229538" z3="5.21077094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.82635006" y3="2.65440458" z3="4.4777954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43377149" y3="1.95876299" z3="5.53596285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26181727" y3="2.03124995" z3="6.08864355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86841044" y3="0.47441008" z3="4.59907077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65834569" y3="-0.30385657" z3="5.35361769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1542899" y3="0.30928102" z3="3.76867002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29199944" y3="0.28338904" z3="4.06410381">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36992019" y3="-0.72090389" z3="3.60556853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45593697" y3="1.01368263" z3="3.24417136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42602296" y3="0.43474193" z3="5.09043121">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38409184" y3="0.39964557" z3="4.54229704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36455787" y3="1.41364887" z3="5.59973124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48923593" y3="-0.69437562" z3="6.1294679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50628979" y3="-1.72172556" z3="8.21336435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44203181" y3="-2.31205572" z3="8.19331396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37607223" y3="-1.35877889" z3="9.25511026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33252752" y3="-2.66681659" z3="7.89471337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24384477" y3="-3.43982955" z3="8.68700602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39516034" y3="-2.07871351" z3="7.92668404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46557495" y3="-3.35990136" z3="6.53812311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55384019" y3="-2.58897784" z3="5.7520397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.425745" y3="-3.9043235" z3="6.51141717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32132811" y3="-4.31556239" z3="6.18864577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.57588394" y3="-4.84819145" z3="5.25250322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.23557943" y3="-5.09557158" z3="6.97073173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.03389626" y3="-3.62983943" z3="6.00862301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.96555585" y3="-2.82294333" z3="5.25638722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38859538" y3="-3.17198012" z3="6.9492853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.80869584" y3="-4.34316451" z3="5.67352544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30313278" y3="-1.62630811" z3="5.93613026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65940549" y3="-0.57142966" z3="7.26205762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86744911" y3="0.18476219" z3="7.2580452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80541799" y3="2.30953573" z3="7.67771069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51370695" y3="2.62418074" z3="6.88896078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.97651857" y3="3.03348242" z3="7.71664517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34399367" y3="2.34632191" z3="8.64470115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25640825" y3="0.90969569" z3="7.40374499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09287269" y3="0.18921316" z3="7.33512746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75941664" y3="0.89064994" z3="6.42067926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26908295" y3="0.41028113" z3="8.45625286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.12512602" y3="-0.67564119" z3="8.34358131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69104512" y3="0.57181377" z3="9.47394966">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9062515" y3="1.09728875" z3="8.42987229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70190621" y3="2.17585719" z3="7.87773582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23063433" y3="0.75275191" z3="9.25091775">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6173,1.8523,5.2108;-.8264,2.6544,4.4778;.4338,1.9588,5.536;-1.2618,2.0312,6.0886;-.8684,.4744,4.5991;-.6583,-.3039,5.3536;-.1543,.3093,3.7687;-2.292,.2834,4.0641;-2.3699,-.7209,3.6056;-2.4559,1.0137,3.2442;-3.426,.4347,5.0904;-4.3841,.3996,4.5423;-3.3646,1.4136,5.5997;-3.4892,-.6944,6.1295;-2.5063,-1.7217,8.2134;-3.442,-2.3121,8.1933;-2.3761,-1.3588,9.2551;-1.3325,-2.6668,7.8947;-1.2438,-3.4398,8.687;-.3952,-2.0787,7.9267;-1.4656,-3.3599,6.5381;-1.5538,-2.589,5.752;-2.4257,-3.9043,6.5114;-.3213,-4.3156,6.1886;-.5759,-4.8482,5.2525;-.2356,-5.0956,6.9707;1.0339,-3.6298,6.0086;.9656,-2.8229,5.2564;1.3886,-3.172,6.9493;1.8087,-4.3432,5.6735;-4.3031,-1.6263,5.9361;-2.6594,-.5714,7.2621;-1.8674,.1848,7.258;-6.8054,2.3095,7.6777;-7.5137,2.6242,6.889;-5.9765,3.0335,7.7166;-7.344,2.3463,8.6447;-6.2564,.9097,7.4037;-7.0929,.1892,7.3351;-5.7594,.8906,6.4207;-5.2691,.4103,8.4563;-5.1251,-.6756,8.3436;-5.691,.5718,9.4739;-3.9063,1.0973,8.4299;-3.7019,2.1759,7.8777;-3.2306,.7528,9.2509;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723406716957</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002116963020 0.000516116014 0.029532237726 0.008508544532</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020267152 -0.000486677 0.000098630 0.000522492 0.000981409 0.001837636 0.001929962 0.003142645 0.004566400 0.005283761 0.005888677 0.006553299 0.008708495 0.009448267 0.010327173 0.011028317 0.011654139 0.012186836 0.014751415 0.017380853 0.017982985 0.019026810 0.021155489 0.022830133 0.023941587 0.026432225 0.028411557 0.030512318 0.038343101 0.040453528 0.042275295 0.047473538 0.048603553 0.050488552 0.051163189 0.052161383 0.054333798 0.056711805 0.057270628 0.058183333 0.058992273 0.060870795 0.063309070 0.064316926 0.067167667 0.067423790 0.068650274 0.073331866 0.075616789 0.076184753 0.079522734 0.081678993 0.082787459 0.084996285 0.085647139 0.090523010 0.098209333 0.099375297 0.104581741 0.109360196 0.113966654 0.116814779 0.117102975 0.118412712 0.124283399 0.126132895 0.137793147 0.139434935 0.141578939 0.145944809 0.147749173 0.149462520 0.160230925 0.164850616 0.177413012 0.178009734 0.181503418 0.184825452 0.186785834 0.201854006 0.203651180 0.214344625 0.221407519 0.226786490 0.231117953 0.244509095 0.262594364 0.272170147 0.295974169 0.325929644 0.329993599 0.339366454 0.372005074 0.435738537 0.450334611 0.479997218 0.525140528 0.583659245 0.619498613 0.626516349 0.660729634 0.701098707 0.739727357 0.749380043 0.758119466 0.771367169 0.777107110 0.790695802 0.799509940 0.806255093 0.818436542 0.821068032 0.825662036 0.839714436 0.854284414 0.863574653 0.871484127 0.878888184 0.906644769 0.910619000 0.912541037 0.924365718 0.927732504 0.936137332 0.942141522 0.967142833 0.994347575 0.995836217 1.017254806 1.057503103 1.430127959 1.521799493</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">230</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62366014" y3="1.84840016" z3="5.20756413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.83681227" y3="2.6497823" z3="4.47468406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42795258" y3="1.95737888" z3="5.53067463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26704142" y3="2.025858" z3="6.08665911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87240907" y3="0.46929717" z3="4.59739852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66040909" y3="-0.30692955" z3="5.35317367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15826422" y3="0.30392199" z3="3.76642955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29601524" y3="0.27360037" z3="4.06377256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37409688" y3="-0.73356361" z3="3.61125617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45778362" y3="0.9970732" z3="3.23966302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43090347" y3="0.42831794" z3="5.08836712">
                           <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="-3.36900991" y3="1.40742496" z3="5.59794646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49440338" y3="-0.7005607" z3="6.12830966">
                           <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="C" id="a18" x3="-1.33477858" y3="-2.66851801" z3="7.89382091">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3981655" y3="-2.07531921" z3="7.92524334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46018295" y3="-3.35977232" z3="6.53684595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54902128" y3="-2.58785749" z3="5.75176495">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31043815" y3="-4.30933153" z3="6.18814066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55995046" y3="-4.83809201" z3="5.24802762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.22449996" y3="-5.09372533" z3="6.96668057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04372257" y3="-3.61958109" z3="6.01847874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.8210732" y3="-4.33036" z3="5.68034798">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31069674" y3="-1.63089838" z3="5.93689344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66584123" y3="-0.57715232" z3="7.26128822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87017007" y3="0.17350832" z3="7.25554329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79918497" y3="2.32582654" z3="7.69112623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50580792" y3="2.65371298" z3="6.90585133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96694008" y3="3.04632619" z3="7.73723164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33600284" y3="2.35414939" z3="8.65857426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09840713" y3="0.21157709" z3="7.3234493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7617002" y3="0.91659701" z3="6.41776563">
                           <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="-5.13532624" y3="-0.67768169" z3="8.32167643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69205492" y3="0.56141575" z3="9.46672624">
                           <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="O" id="a45" x3="-3.69379907" y3="2.16719609" z3="7.87789256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23387565" y3="0.7366254" z3="9.25103661">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6237,1.8484,5.2076;-.8368,2.6498,4.4747;.428,1.9574,5.5307;-1.267,2.0259,6.0867;-.8724,.4693,4.5974;-.6604,-.3069,5.3532;-.1583,.3039,3.7664;-2.296,.2736,4.0638;-2.3741,-.7336,3.6113;-2.4578,.9971,3.2397;-3.4309,.4283,5.0884;-4.3878,.3933,4.5394;-3.369,1.4074,5.5979;-3.4944,-.7006,6.1283;-2.5132,-1.729,8.2108;-3.4468,-2.3219,8.1876;-2.3823,-1.3682,9.2563;-1.3348,-2.6685,7.8938;-1.2422,-3.4417,8.6876;-.3982,-2.0753,7.9252;-1.4602,-3.3598,6.5368;-1.549,-2.5879,5.7518;-2.4177,-3.9093,6.5065;-.3104,-4.3093,6.1881;-.56,-4.8381,5.248;-.2245,-5.0937,6.9667;1.0437,-3.6196,6.0185;.9761,-2.8076,5.2714;1.3908,-3.1674,6.963;1.8211,-4.3304,5.6803;-4.3107,-1.6309,5.9369;-2.6658,-.5772,7.2613;-1.8702,.1735,7.2555;-6.7992,2.3258,7.6911;-7.5058,2.6537,6.9059;-5.9669,3.0463,7.7372;-7.336,2.3541,8.6586;-6.2582,.9257,7.4008;-7.0984,.2116,7.3234;-5.7617,.9166,6.4178;-5.2725,.409,8.4475;-5.1353,-.6777,8.3217;-5.6921,.5614,9.4667;-3.9054,1.0889,8.4266;-3.6938,2.1672,7.8779;-3.2339,.7366,9.251;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723411143524</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001852054701 0.000489480689 0.030551698454 0.008513504722</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020146985 -0.000512670 0.000098276 0.000521385 0.000980718 0.001837590 0.001920815 0.003178183 0.004628288 0.005321448 0.005891913 0.006551178 0.008714712 0.009464878 0.010331686 0.011025347 0.011656153 0.012186144 0.014753347 0.017382186 0.018036661 0.019042472 0.021163161 0.022853055 0.023948511 0.026439661 0.028415203 0.030545939 0.038362186 0.040472493 0.042282986 0.047484991 0.048609419 0.050489081 0.051161845 0.052166221 0.054439430 0.056722339 0.057279357 0.058182813 0.058992020 0.060871811 0.063324712 0.064366362 0.067176852 0.067425103 0.068660003 0.073339881 0.075636799 0.076202595 0.079529226 0.081693789 0.082787624 0.085009443 0.085669898 0.090563673 0.098219181 0.099415028 0.104595352 0.109385339 0.113985234 0.116860265 0.117104269 0.118424533 0.124304926 0.126133494 0.137805872 0.139442129 0.141634813 0.145950510 0.147768320 0.149480793 0.160250469 0.164870904 0.177424755 0.178027672 0.181526212 0.184868106 0.186855725 0.201859802 0.203660659 0.214481099 0.221413403 0.226788306 0.231120087 0.244536180 0.262805308 0.272324435 0.296012388 0.325957103 0.330002943 0.339395021 0.372080216 0.435763289 0.450339083 0.480002938 0.525142986 0.583661126 0.619511577 0.626709063 0.660767131 0.701101613 0.739757197 0.749542948 0.758129104 0.771422396 0.777108361 0.790954370 0.799513278 0.806525979 0.818496728 0.821069060 0.825669679 0.839746562 0.854301031 0.863636055 0.871489033 0.878928960 0.906645544 0.910840357 0.912572473 0.924371271 0.927744380 0.936175428 0.942168585 0.967265050 0.994347457 0.995842430 1.017264458 1.057509330 1.430304500 1.521806360</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">231</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63033958" y3="1.8450903" z3="5.20391751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.84575901" y3="2.64409087" z3="4.46946456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42091977" y3="1.95828034" z3="5.52584269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27356113" y3="2.02288738" z3="6.08333638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87582471" y3="0.46408868" z3="4.59670307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66187052" y3="-0.31072424" z3="5.35347408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16111589" y3="0.29909299" z3="3.76646516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29865662" y3="0.26517067" z3="4.0622328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37263278" y3="-0.74141535" z3="3.60834581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46516073" y3="0.99120528" z3="3.23850619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43393262" y3="0.41851877" z3="5.08697141">
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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="-3.49919287" y3="-0.70737406" z3="6.12893728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51521754" y3="-1.73547649" z3="8.21159592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44780372" y3="-2.32998942" z3="8.18523696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3916719" y3="-1.37460516" z3="9.25501023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33445279" y3="-2.67279739" z3="7.89625671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24576119" y3="-3.44872891" z3="8.68611367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40104006" y3="-2.07962183" z3="7.93696968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45444403" y3="-3.36110921" z3="6.53604682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54374831" y3="-2.58729979" z3="5.75260612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41055136" y3="-3.9127458" z3="6.50153031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30087122" y3="-4.30625071" z3="6.18885477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.54341756" y3="-4.83395298" z3="5.24790264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.21494241" y3="-5.09113154" z3="6.96637534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05114809" y3="-3.6093699" z3="6.02374768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98197003" y3="-2.79608883" z3="5.27799063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.395869" y3="-3.15758229" z3="6.97053957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83280264" y3="-4.31419496" z3="5.68863718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31785751" y3="-1.63565532" z3="5.94111906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66881615" y3="-0.5836658" z3="7.26196601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8712083" y3="0.16644814" z3="7.25251022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79164814" y3="2.34148281" z3="7.70609155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49703217" y3="2.68426468" z3="6.9257478">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95470591" y3="3.05525931" z3="7.76111108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32920926" y3="2.3602957" z3="8.6743991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25940514" y3="0.94299593" z3="7.39727036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10421409" y3="0.23431827" z3="7.31158054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76349529" y3="0.94371629" z3="6.41336492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27637984" y3="0.40637197" z3="8.43591835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14759143" y3="-0.67849737" z3="8.29445987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69410013" y3="0.54948721" z3="9.45782376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90492735" y3="1.07829048" z3="8.41966977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68845061" y3="2.15897232" z3="7.87432123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24087969" y3="0.72765032" z3="9.24751091">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6303,1.8451,5.2039;-.8458,2.6441,4.4695;.4209,1.9583,5.5258;-1.2736,2.0229,6.0833;-.8758,.4641,4.5967;-.6619,-.3107,5.3535;-.1611,.2991,3.7665;-2.2987,.2652,4.0622;-2.3726,-.7414,3.6083;-2.4652,.9912,3.2385;-3.4339,.4185,5.087;-4.3918,.3823,4.5384;-3.373,1.3984,5.5951;-3.4992,-.7074,6.1289;-2.5152,-1.7355,8.2116;-3.4478,-2.33,8.1852;-2.3917,-1.3746,9.255;-1.3345,-2.6728,7.8963;-1.2458,-3.4487,8.6861;-.401,-2.0796,7.937;-1.4544,-3.3611,6.536;-1.5437,-2.5873,5.7526;-2.4106,-3.9127,6.5015;-.3009,-4.3063,6.1889;-.5434,-4.834,5.2479;-.2149,-5.0911,6.9664;1.0511,-3.6094,6.0237;.982,-2.7961,5.278;1.3959,-3.1576,6.9705;1.8328,-4.3142,5.6886;-4.3179,-1.6357,5.9411;-2.6688,-.5837,7.262;-1.8712,.1664,7.2525;-6.7916,2.3415,7.7061;-7.497,2.6843,6.9257;-5.9547,3.0553,7.7611;-7.3292,2.3603,8.6744;-6.2594,.943,7.3973;-7.1042,.2343,7.3116;-5.7635,.9437,6.4134;-5.2764,.4064,8.4359;-5.1476,-.6785,8.2945;-5.6941,.5495,9.4578;-3.9049,1.0783,8.4197;-3.6885,2.159,7.8743;-3.2409,.7277,9.2475;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723412736625</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002114855203 0.000528766211 0.029298437397 0.008519895055</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020106927 -0.000527392 0.000101350 0.000522084 0.000982791 0.001837449 0.001916275 0.003203736 0.004675414 0.005362066 0.005895621 0.006554484 0.008715191 0.009473802 0.010335512 0.011023798 0.011661605 0.012185559 0.014753270 0.017382898 0.018046950 0.019055254 0.021185518 0.022869204 0.023955069 0.026448126 0.028417784 0.030590097 0.038387068 0.040489995 0.042293554 0.047489048 0.048611025 0.050491708 0.051162637 0.052178857 0.054589639 0.056738265 0.057291681 0.058190066 0.058995753 0.060871748 0.063354574 0.064430360 0.067185253 0.067427174 0.068669888 0.073353383 0.075647004 0.076218013 0.079535002 0.081704384 0.082789090 0.085017768 0.085682783 0.090601944 0.098224157 0.099464237 0.104610490 0.109407802 0.114016693 0.116917569 0.117107659 0.118437991 0.124314296 0.126134728 0.137818202 0.139443106 0.141706345 0.145949869 0.147802258 0.149480351 0.160263077 0.164884205 0.177445531 0.178046362 0.181543607 0.184925987 0.186938828 0.201860964 0.203664211 0.214668512 0.221417783 0.226792228 0.231126270 0.244551446 0.262949350 0.272463541 0.296033631 0.325997046 0.330006528 0.339423465 0.372141336 0.435767318 0.450381221 0.480004539 0.525143249 0.583661319 0.619548631 0.626881841 0.660806708 0.701103894 0.739766946 0.749672576 0.758168514 0.771524963 0.777116746 0.791187991 0.799542133 0.806878257 0.818525711 0.821108149 0.825693571 0.839759928 0.854337293 0.863644734 0.871498462 0.878966333 0.906649346 0.910943711 0.912586779 0.924390463 0.927760427 0.936183444 0.942352480 0.967421135 0.994347259 0.995841957 1.017296948 1.057516397 1.430596677 1.521811685</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">232</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63652315" y3="1.83931355" z3="5.20271774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.85485706" y3="2.63749405" z3="4.46760587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41520281" y3="1.95405272" z3="5.52359517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27932128" y3="2.01650147" z3="6.0822178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87941066" y3="0.45763369" z3="4.59648714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66366377" y3="-0.31622136" z3="5.35413679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16471928" y3="0.29270634" z3="3.76611084">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30199663" y3="0.25541935" z3="4.06257612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37685142" y3="-0.75414704" z3="3.61425618">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46477651" y3="0.97457795" z3="3.23503722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43863586" y3="0.41237611" z3="5.08483891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.3948889" y3="0.37569834" z3="4.53507563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37715081" y3="1.39231929" z3="5.59275336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50505623" y3="-0.7127021" z3="6.12796771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52209353" y3="-1.74163809" z3="8.20975664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.4523201" y3="-2.33932916" z3="8.18048153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3983681" y3="-1.38351924" z3="9.25668863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33640765" y3="-2.67296149" z3="7.8956673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.244919" y3="-3.44850108" z3="8.68643202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4031418" y3="-2.07501671" z3="7.93519457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44883031" y3="-3.35978306" z3="6.53535502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.53866367" y3="-2.58522446" z3="5.75307703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40142968" y3="-3.91665172" z3="6.49683691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28955479" y3="-4.29884515" z3="6.18917461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53061245" y3="-4.8249141" z3="5.24455019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.20267683" y3="-5.0861799" z3="6.96414645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05973581" y3="-3.59786805" z3="6.03155989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.9900579" y3="-2.78090831" z3="5.29057149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39979753" y3="-3.15039272" z3="6.98133803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84423333" y3="-4.30010519" z3="5.69120127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32540186" y3="-1.6398776" z3="5.94193963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67710538" y3="-0.58727755" z3="7.26258831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87397587" y3="0.15565107" z3="7.24957826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78481493" y3="2.35792723" z3="7.71929676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48950432" y3="2.71356312" z3="6.9445984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94335781" y3="3.06634901" z3="7.78100202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31931854" y3="2.36871269" z3="8.68857606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26132918" y3="0.95869471" z3="7.39419695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11070769" y3="0.25676791" z3="7.30176109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76709048" y3="0.96831747" z3="6.40997472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27992977" y3="0.40424649" z3="8.42597234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1606559" y3="-0.68137052" z3="8.2713802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.6946204" y3="0.53909727" z3="9.44922702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90281302" y3="1.0668282" z3="8.41282975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68095063" y3="2.14827367" z3="7.87116807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24455098" y3="0.71136911" z3="9.2463906">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6365,1.8393,5.2027;-.8549,2.6375,4.4676;.4152,1.9541,5.5236;-1.2793,2.0165,6.0822;-.8794,.4576,4.5965;-.6637,-.3162,5.3541;-.1647,.2927,3.7661;-2.302,.2554,4.0626;-2.3769,-.7541,3.6143;-2.4648,.9746,3.235;-3.4386,.4124,5.0848;-4.3949,.3757,4.5351;-3.3772,1.3923,5.5928;-3.5051,-.7127,6.128;-2.5221,-1.7416,8.2098;-3.4523,-2.3393,8.1805;-2.3984,-1.3835,9.2567;-1.3364,-2.673,7.8957;-1.2449,-3.4485,8.6864;-.4031,-2.075,7.9352;-1.4488,-3.3598,6.5354;-1.5387,-2.5852,5.7531;-2.4014,-3.9167,6.4968;-.2896,-4.2988,6.1892;-.5306,-4.8249,5.2446;-.2027,-5.0862,6.9641;1.0597,-3.5979,6.0316;.9901,-2.7809,5.2906;1.3998,-3.1504,6.9813;1.8442,-4.3001,5.6912;-4.3254,-1.6399,5.9419;-2.6771,-.5873,7.2626;-1.874,.1557,7.2496;-6.7848,2.3579,7.7193;-7.4895,2.7136,6.9446;-5.9434,3.0663,7.781;-7.3193,2.3687,8.6886;-6.2613,.9587,7.3942;-7.1107,.2568,7.3018;-5.7671,.9683,6.41;-5.2799,.4042,8.426;-5.1607,-.6814,8.2714;-5.6946,.5391,9.4492;-3.9028,1.0668,8.4128;-3.681,2.1483,7.8712;-3.2446,.7114,9.2464;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723408688492</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002370186065 0.000493281421 0.028825274744 0.008495895895</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020102362 -0.000450142 0.000103885 0.000527346 0.000985860 0.001839695 0.001918697 0.003203625 0.004714414 0.005392147 0.005898982 0.006558155 0.008715700 0.009480631 0.010339142 0.011024451 0.011664677 0.012185436 0.014754727 0.017383512 0.018067484 0.019061595 0.021198896 0.022881056 0.023966288 0.026451727 0.028418607 0.030628554 0.038400095 0.040503933 0.042314204 0.047491069 0.048612667 0.050491844 0.051166444 0.052193695 0.054745303 0.056747159 0.057301493 0.058228780 0.058997834 0.060871916 0.063387526 0.064500383 0.067192796 0.067428787 0.068680906 0.073365664 0.075652296 0.076227105 0.079541820 0.081709925 0.082792070 0.085031986 0.085698160 0.090640555 0.098228707 0.099506707 0.104623489 0.109417555 0.114049692 0.116969364 0.117113381 0.118451270 0.124320054 0.126138121 0.137829056 0.139444252 0.141776497 0.145948517 0.147869737 0.149506475 0.160278079 0.164886249 0.177465538 0.178063086 0.181553041 0.184982366 0.187030771 0.201884244 0.203664206 0.214792628 0.221422731 0.226793809 0.231127707 0.244564108 0.263090039 0.272586740 0.296066341 0.326019251 0.330009758 0.339448586 0.372184747 0.435775119 0.450391017 0.480005896 0.525149495 0.583662830 0.619550358 0.627003826 0.660830153 0.701105850 0.739781853 0.749807955 0.758226351 0.771619456 0.777127687 0.791428784 0.799602783 0.807370881 0.818576878 0.821178607 0.825782033 0.839760625 0.854406004 0.863650094 0.871516827 0.879000953 0.906657767 0.911012542 0.912595661 0.924394257 0.927832137 0.936191551 0.942437423 0.967566897 0.994354863 0.995842700 1.017336455 1.057523902 1.430807816 1.521812282</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">233</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64074285" y3="1.8333104" z3="5.20002267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.85963721" y3="2.63011856" z3="4.4640894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41089722" y3="1.94968805" z3="5.51977484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28294895" y3="2.01119409" z3="6.08035384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88383647" y3="0.45061128" z3="4.5953894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66816379" y3="-0.32250098" z3="5.35329932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16917587" y3="0.28484545" z3="3.76509169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30649645" y3="0.24853226" z3="4.06111095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37951515" y3="-0.75983194" z3="3.6112532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47221134" y3="0.97074817" z3="3.23437807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44293026" y3="0.40578975" z3="5.08407278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40035938" y3="0.37076348" z3="4.53453493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38071853" y3="1.38552744" z3="5.59226452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51159978" y3="-0.71816087" z3="6.12738452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52714128" y3="-1.74927558" z3="8.20874646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45570263" y3="-2.34932209" z3="8.17417586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41169925" y3="-1.39149604" z3="9.25445905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33719322" y3="-2.67610321" z3="7.8974389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2464032" y3="-3.45360487" z3="8.68617415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40840203" y3="-2.07577149" z3="7.94499982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44289907" y3="-3.36194407" z3="6.5349419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.53496039" y3="-2.58717324" z3="5.75288896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39356698" y3="-3.92344676" z3="6.49458064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27821819" y3="-4.29489899" z3="6.19131415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.50946639" y3="-4.82158782" z3="5.24775102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.18814919" y3="-5.08201436" z3="6.96647326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06824136" y3="-3.58463793" z3="6.03584821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.99405256" y3="-2.76737278" z3="5.29487021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40444576" y3="-3.13564974" z3="6.98634551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85724683" y3="-4.28068519" z3="5.69961993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33436531" y3="-1.64284735" z3="5.94309714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68207357" y3="-0.59432426" z3="7.26269805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87644728" y3="0.14706335" z3="7.2466048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77558089" y3="2.37281148" z3="7.73253391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47957735" y3="2.74238839" z3="6.9628601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92884566" y3="3.07424485" z3="7.79957326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30905005" y3="2.37707701" z3="8.70349343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26278993" y3="0.97467653" z3="7.39149597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11751416" y3="0.27980881" z3="7.29208418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76848203" y3="0.99151826" z3="6.40664891">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28428098" y3="0.40184367" z3="8.415826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17410289" y3="-0.68231597" z3="8.24812109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69691054" y3="0.52937769" z3="9.4409557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90205576" y3="1.05502228" z3="8.40644641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67406395" y3="2.13867856" z3="7.86867534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25057434" y3="0.69978194" z3="9.24312579">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6407,1.8333,5.2;-.8596,2.6301,4.4641;.4109,1.9497,5.5198;-1.2829,2.0112,6.0804;-.8838,.4506,4.5954;-.6682,-.3225,5.3533;-.1692,.2848,3.7651;-2.3065,.2485,4.0611;-2.3795,-.7598,3.6113;-2.4722,.9707,3.2344;-3.4429,.4058,5.0841;-4.4004,.3708,4.5345;-3.3807,1.3855,5.5923;-3.5116,-.7182,6.1274;-2.5271,-1.7493,8.2087;-3.4557,-2.3493,8.1742;-2.4117,-1.3915,9.2545;-1.3372,-2.6761,7.8974;-1.2464,-3.4536,8.6862;-.4084,-2.0758,7.945;-1.4429,-3.3619,6.5349;-1.535,-2.5872,5.7529;-2.3936,-3.9234,6.4946;-.2782,-4.2949,6.1913;-.5095,-4.8216,5.2478;-.1881,-5.082,6.9665;1.0682,-3.5846,6.0358;.9941,-2.7674,5.2949;1.4044,-3.1356,6.9863;1.8572,-4.2807,5.6996;-4.3344,-1.6428,5.9431;-2.6821,-.5943,7.2627;-1.8764,.1471,7.2466;-6.7756,2.3728,7.7325;-7.4796,2.7424,6.9629;-5.9288,3.0742,7.7996;-7.3091,2.3771,8.7035;-6.2628,.9747,7.3915;-7.1175,.2798,7.2921;-5.7685,.9915,6.4066;-5.2843,.4018,8.4158;-5.1741,-.6823,8.2481;-5.6969,.5294,9.441;-3.9021,1.055,8.4064;-3.6741,2.1387,7.8687;-3.2506,.6998,9.2431;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723401821085</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002423456598 0.000468599358 0.028432846789 0.008683738938</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020113086 -0.000413457 0.000130760 0.000529882 0.001006796 0.001840840 0.001918294 0.003202898 0.004722976 0.005411685 0.005905954 0.006564409 0.008715719 0.009487080 0.010337789 0.011024759 0.011672611 0.012184913 0.014763062 0.017383496 0.018080257 0.019063951 0.021213452 0.022885703 0.023968057 0.026452558 0.028419540 0.030638615 0.038408307 0.040513428 0.042341289 0.047490091 0.048613742 0.050491411 0.051176104 0.052203333 0.054860983 0.056758807 0.057310376 0.058314167 0.058998232 0.060872896 0.063419440 0.064560549 0.067200911 0.067430274 0.068690980 0.073372065 0.075656818 0.076229509 0.079546012 0.081717534 0.082793714 0.085045503 0.085707689 0.090681577 0.098232277 0.099533828 0.104631861 0.109423940 0.114083585 0.117004093 0.117115483 0.118461967 0.124326898 0.126142237 0.137833876 0.139446247 0.141829795 0.145946789 0.147915644 0.149602904 0.160284759 0.164886328 0.177484602 0.178080119 0.181558688 0.185002556 0.187110975 0.201922062 0.203669693 0.214882073 0.221426004 0.226794089 0.231130809 0.244572400 0.263195831 0.272676850 0.296082834 0.326035006 0.330010532 0.339486429 0.372213040 0.435782141 0.450397580 0.480008169 0.525158816 0.583665778 0.619568831 0.627078967 0.660835199 0.701108064 0.739809904 0.749880383 0.758306416 0.771677192 0.777137256 0.791614505 0.799658745 0.807893644 0.818611024 0.821316813 0.825996172 0.839763018 0.854461998 0.863661740 0.871555305 0.879022595 0.906665447 0.911027696 0.912597408 0.924428742 0.927903186 0.936199720 0.942494371 0.967604108 0.994371470 0.995844255 1.017378547 1.057543580 1.430931242 1.521815473</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">234</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64074501" y3="1.8201955" z3="5.19993254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.85812994" y3="2.61946162" z3="4.46557707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4121624" y3="1.93120108" z3="5.51815767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28098566" y3="1.9991484" z3="6.08114054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88932615" y3="0.44000976" z3="4.5931582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67465712" y3="-0.33515129" z3="5.34980256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.17675319" y3="0.27312384" z3="3.76132032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.31316492" y3="0.24366819" z3="4.06096723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39241226" y3="-0.7648028" z3="3.61103632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47519339" y3="0.96501632" z3="3.23443372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44807758" y3="0.40437251" z3="5.08486409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40510461" y3="0.37301657" z3="4.53608522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38076958" y3="1.38304812" z3="5.59461259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51987506" y3="-0.72086058" z3="6.12685557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53811559" y3="-1.7594365" z3="8.20505651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46441028" y3="-2.36225749" z3="8.16193469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42826714" y3="-1.40719889" z3="9.25533535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34262155" y3="-2.68106546" z3="7.8984317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25314731" y3="-3.45820119" z3="8.68698542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41457745" y3="-2.07689654" z3="7.94921031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43719249" y3="-3.36538641" z3="6.53537068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.53516145" y3="-2.58942044" z3="5.75508138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38018081" y3="-3.93738105" z3="6.49013128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26157702" y3="-4.2858499" z3="6.19190909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49184729" y3="-4.81506844" z3="5.24594502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.1647758" y3="-5.072341" z3="6.96626911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07680152" y3="-3.56339335" z3="6.0386959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.99579801" y3="-2.74466438" z3="5.30108923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40986804" y3="-3.11440327" z3="6.99081375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87267195" y3="-4.25225235" z3="5.69680229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34584277" y3="-1.64253629" z3="5.94151464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69129089" y3="-0.60011616" z3="7.26271958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88072245" y3="0.13482437" z3="7.2465103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76677612" y3="2.38667913" z3="7.73494118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4710541" y3="2.76078368" z3="6.96917972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91612127" y3="3.08333505" z3="7.8010977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29632591" y3="2.39279517" z3="8.70716264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26279121" y3="0.98557375" z3="7.39092135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12206686" y3="0.29654062" z3="7.29134652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76951045" y3="1.00068603" z3="6.40632861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28756315" y3="0.40469266" z3="8.41367931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18436947" y3="-0.68009111" z3="8.24294671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69956877" y3="0.53192042" z3="9.43848518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90081563" y3="1.04922448" z3="8.40661369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66611549" y3="2.13295016" z3="7.87215165">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25326755" y3="0.68696371" z3="9.2452841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6407,1.8202,5.1999;-.8581,2.6195,4.4656;.4122,1.9312,5.5182;-1.281,1.9991,6.0811;-.8893,.44,4.5932;-.6747,-.3352,5.3498;-.1768,.2731,3.7613;-2.3132,.2437,4.061;-2.3924,-.7648,3.611;-2.4752,.965,3.2344;-3.4481,.4044,5.0849;-4.4051,.373,4.5361;-3.3808,1.383,5.5946;-3.5199,-.7209,6.1269;-2.5381,-1.7594,8.2051;-3.4644,-2.3623,8.1619;-2.4283,-1.4072,9.2553;-1.3426,-2.6811,7.8984;-1.2531,-3.4582,8.687;-.4146,-2.0769,7.9492;-1.4372,-3.3654,6.5354;-1.5352,-2.5894,5.7551;-2.3802,-3.9374,6.4901;-.2616,-4.2858,6.1919;-.4918,-4.8151,5.2459;-.1648,-5.0723,6.9663;1.0768,-3.5634,6.0387;.9958,-2.7447,5.3011;1.4099,-3.1144,6.9908;1.8727,-4.2523,5.6968;-4.3458,-1.6425,5.9415;-2.6913,-.6001,7.2627;-1.8807,.1348,7.2465;-6.7668,2.3867,7.7349;-7.4711,2.7608,6.9692;-5.9161,3.0833,7.8011;-7.2963,2.3928,8.7072;-6.2628,.9856,7.3909;-7.1221,.2965,7.2913;-5.7695,1.0007,6.4063;-5.2876,.4047,8.4137;-5.1844,-.6801,8.2429;-5.6996,.5319,9.4385;-3.9008,1.0492,8.4066;-3.6661,2.133,7.8722;-3.2533,.687,9.2453;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723393628910</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002170021614 0.000459909547 0.031242708065 0.008513110441</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020132548 -0.000458911 0.000152902 0.000516817 0.001013542 0.001845739 0.001927391 0.003201024 0.004729865 0.005418804 0.005907958 0.006592811 0.008719303 0.009486032 0.010337645 0.011028120 0.011698481 0.012186479 0.014778454 0.017385562 0.018085308 0.019063449 0.021243926 0.022889330 0.023971178 0.026455414 0.028420398 0.030640944 0.038408448 0.040518436 0.042368235 0.047494433 0.048616962 0.050492319 0.051182711 0.052225486 0.054967698 0.056762184 0.057310520 0.058394143 0.058999493 0.060873749 0.063450988 0.064593256 0.067206877 0.067428912 0.068695774 0.073382244 0.075658660 0.076228488 0.079547025 0.081716434 0.082797209 0.085062767 0.085712692 0.090703707 0.098236296 0.099562577 0.104637637 0.109424420 0.114101355 0.117046915 0.117119446 0.118466996 0.124330980 0.126146221 0.137838599 0.139449293 0.141859958 0.145947966 0.147955056 0.149747324 0.160290235 0.164887835 0.177490449 0.178088545 0.181560348 0.185012707 0.187186177 0.201959082 0.203689360 0.214928622 0.221427824 0.226791531 0.231130009 0.244579717 0.263234129 0.272734939 0.296088583 0.326042188 0.330009742 0.339541013 0.372218454 0.435781161 0.450418711 0.480012548 0.525173335 0.583687398 0.619568176 0.627098047 0.660836478 0.701107992 0.739811233 0.749918868 0.758389076 0.771706554 0.777145866 0.791739935 0.799728100 0.808286556 0.818670147 0.821480781 0.826248421 0.839782005 0.854487627 0.863695439 0.871607675 0.879033364 0.906668251 0.911031624 0.912596179 0.924476049 0.927980402 0.936214136 0.942556898 0.967652185 0.994379681 0.995843977 1.017427507 1.057547294 1.430962029 1.521816146</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">235</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62787289" y3="1.80429721" z3="5.19946729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.83855088" y3="2.60640173" z3="4.46693145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42593324" y3="1.90604256" z3="5.51693361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26560793" y3="1.98691926" z3="6.08212479">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.89007467" y3="0.42710322" z3="4.59029481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68297213" y3="-0.35179137" z3="5.34495488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.17925306" y3="0.25526548" z3="3.75797937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.31668394" y3="0.24503179" z3="4.05892811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40367755" y3="-0.76039058" z3="3.60507307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47504945" y3="0.97247588" z3="3.2362295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44798511" y3="0.41007238" z3="5.08632799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.4077131" y3="0.38752578" z3="4.53976004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37399145" y3="1.38668904" z3="5.59854709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52363494" y3="-0.71931421" z3="6.12387071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54668459" y3="-1.76591774" z3="8.20077326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47252758" y3="-2.36931881" z3="8.14944043">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44607958" y3="-1.41494689" z3="9.25097613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34771459" y3="-2.68415164" z3="7.89904452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25685522" y3="-3.46173586" z3="8.68823639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42318301" y3="-2.07678331" z3="7.95358758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.43728044" y3="-3.36980874" z3="6.53528556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54332429" y3="-2.59604131" z3="5.7542943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.37624766" y3="-3.95172277" z3="6.49354101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25355482" y3="-4.27949574" z3="6.1925326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.47453403" y3="-4.81299355" z3="5.25053392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.14616405" y3="-5.06337703" z3="6.96899017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07803859" y3="-3.54240612" z3="6.03362576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98630316" y3="-2.72939531" z3="5.28999524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40607028" y3="-3.08316056" z3="6.98156591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.88022299" y3="-4.22429438" z3="5.69854108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.35063185" y3="-1.63905816" z3="5.93295557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69399044" y3="-0.60609207" z3="7.25977279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88566585" y3="0.1322296" z3="7.24879359">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.76518635" y3="2.38747804" z3="7.73158086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47031337" y3="2.75832086" z3="6.96340045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.91329901" y3="3.08279568" z3="7.79186519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29454309" y3="2.40039215" z3="8.70404945">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26331782" y3="0.98470372" z3="7.39535816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12350276" y3="0.29636548" z3="7.29916289">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76865175" y3="0.99236885" z3="6.41125706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28977366" y3="0.40866738" z3="8.4220235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.18446192" y3="-0.67575401" z3="8.2576372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70399263" y3="0.54048655" z3="9.4460167">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90414798" y3="1.05312276" z3="8.41532634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.66796113" y3="2.13634053" z3="7.88199854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2538805" y3="0.68731046" z3="9.24830336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6279,1.8043,5.1995;-.8386,2.6064,4.4669;.4259,1.906,5.5169;-1.2656,1.9869,6.0821;-.8901,.4271,4.5903;-.683,-.3518,5.345;-.1793,.2553,3.758;-2.3167,.245,4.0589;-2.4037,-.7604,3.6051;-2.475,.9725,3.2362;-3.448,.4101,5.0863;-4.4077,.3875,4.5398;-3.374,1.3867,5.5985;-3.5236,-.7193,6.1239;-2.5467,-1.7659,8.2008;-3.4725,-2.3693,8.1494;-2.4461,-1.4149,9.251;-1.3477,-2.6842,7.899;-1.2569,-3.4617,8.6882;-.4232,-2.0768,7.9536;-1.4373,-3.3698,6.5353;-1.5433,-2.596,5.7543;-2.3762,-3.9517,6.4935;-.2536,-4.2795,6.1925;-.4745,-4.813,5.2505;-.1462,-5.0634,6.969;1.078,-3.5424,6.0336;.9863,-2.7294,5.29;1.4061,-3.0832,6.9816;1.8802,-4.2243,5.6985;-4.3506,-1.6391,5.933;-2.694,-.6061,7.2598;-1.8857,.1322,7.2488;-6.7652,2.3875,7.7316;-7.4703,2.7583,6.9634;-5.9133,3.0828,7.7919;-7.2945,2.4004,8.704;-6.2633,.9847,7.3954;-7.1235,.2964,7.2992;-5.7687,.9924,6.4113;-5.2898,.4087,8.422;-5.1845,-.6758,8.2576;-5.704,.5405,9.446;-3.9041,1.0531,8.4153;-3.668,2.1363,7.882;-3.2539,.6873,9.2483;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723394072232</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002051245752 0.000474721251 0.028143532778 0.008506466140</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020191546 -0.000466069 0.000071908 0.000517787 0.001022818 0.001864616 0.001916935 0.003207256 0.004729774 0.005419359 0.005909881 0.006617805 0.008719587 0.009487040 0.010337581 0.011060460 0.011694876 0.012192884 0.014785924 0.017386650 0.018089545 0.019064349 0.021245644 0.022889428 0.023976585 0.026452014 0.028421316 0.030640117 0.038414384 0.040527920 0.042374703 0.047504610 0.048622963 0.050488998 0.051198704 0.052233810 0.055047117 0.056767711 0.057310339 0.058505561 0.058999853 0.060879402 0.063473848 0.064629254 0.067208302 0.067425234 0.068706152 0.073383445 0.075672433 0.076227385 0.079553280 0.081723501 0.082795237 0.085066915 0.085716205 0.090700064 0.098239625 0.099567610 0.104643719 0.109426804 0.114119560 0.117064892 0.117120903 0.118464525 0.124332323 0.126153088 0.137839214 0.139453406 0.141869447 0.145946825 0.147984603 0.149939208 0.160291092 0.164895456 0.177496890 0.178100614 0.181560367 0.185010194 0.187210398 0.201971384 0.203772803 0.215024781 0.221430437 0.226786333 0.231153856 0.244583275 0.263255472 0.272775141 0.296087198 0.326049365 0.330009312 0.339535886 0.372221228 0.435783414 0.450425476 0.480020554 0.525183102 0.583713872 0.619588150 0.627102243 0.660836904 0.701107476 0.739814242 0.749916780 0.758452494 0.771705984 0.777148115 0.791816589 0.799757612 0.808608831 0.818699654 0.821674184 0.826473770 0.839803917 0.854498565 0.863713915 0.871618731 0.879033246 0.906671405 0.911039456 0.912662419 0.924556535 0.928037057 0.936219660 0.942672027 0.967700867 0.994380117 0.995879205 1.017441947 1.057650717 1.430978010 1.521812120</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">236</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61332181" y3="1.791591" z3="5.20023008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.81610244" y3="2.59755091" z3="4.46908619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.44134813" y3="1.88268156" z3="5.51904981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25006565" y3="1.97859833" z3="6.08209619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88680846" y3="0.41787589" z3="4.58941074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68596259" y3="-0.36280357" z3="5.34388552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1776311" y3="0.2415041" z3="3.7564692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.31441224" y3="0.24787331" z3="4.05859875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.4102188" y3="-0.75571891" z3="3.60076631">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46844144" y3="0.97927599" z3="3.23859836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44342911" y3="0.41655077" z3="5.08776104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.40269668" y3="0.39872284" z3="4.54228715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36290404" y3="1.39246836" z3="5.60112754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52210197" y3="-0.71463007" z3="6.12315003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55136823" y3="-1.76450286" z3="8.19976107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47692614" y3="-2.36730221" z3="8.14459562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45191113" y3="-1.41722397" z3="9.2525128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35296858" y3="-2.68410448" z3="7.89918919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26457919" y3="-3.46097642" z3="8.68777585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42754068" y3="-2.07742261" z3="7.95386379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44129473" y3="-3.36902111" z3="6.53595098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55329867" y3="-2.59409451" z3="5.75611649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.3758431" y3="-3.95386448" z3="6.49270563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.25387303" y3="-4.27277549" z3="6.19001296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.48096678" y3="-4.81015779" z3="5.24790138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.14073973" y3="-5.05325872" z3="6.96797513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.07157631" y3="-3.52996829" z3="6.02507757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97452746" y3="-2.72024975" z3="5.27957861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40094401" y3="-3.06586981" z3="6.97141202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.87758437" y3="-4.20868673" z3="5.6879477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34659813" y3="-1.63567572" z3="5.92606845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69631584" y3="-0.6024318" z3="7.26034347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88855088" y3="0.13581849" z3="7.2541576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77044082" y3="2.37880016" z3="7.7193283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.47711472" y3="2.73664596" z3="6.94782205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.92136374" y3="3.07850795" z3="7.77141001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29857199" y3="2.40258254" z3="8.69191439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26380674" y3="0.97243589" z3="7.40117309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.12136698" y3="0.27980961" z3="7.31385308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76947417" y3="0.96851795" z3="6.41706864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28890409" y3="0.41258337" z3="8.43558768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17818075" y3="-0.67351888" z3="8.28578074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70461669" y3="0.55434603" z3="9.45825714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90627195" y3="1.06226009" z3="8.42526227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6725643" y3="2.14447088" z3="7.8907299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25040097" y3="0.69324242" z3="9.25423774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6133,1.7916,5.2002;-.8161,2.5976,4.4691;.4413,1.8827,5.519;-1.2501,1.9786,6.0821;-.8868,.4179,4.5894;-.686,-.3628,5.3439;-.1776,.2415,3.7565;-2.3144,.2479,4.0586;-2.4102,-.7557,3.6008;-2.4684,.9793,3.2386;-3.4434,.4166,5.0878;-4.4027,.3987,4.5423;-3.3629,1.3925,5.6011;-3.5221,-.7146,6.1232;-2.5514,-1.7645,8.1998;-3.4769,-2.3673,8.1446;-2.4519,-1.4172,9.2525;-1.353,-2.6841,7.8992;-1.2646,-3.461,8.6878;-.4275,-2.0774,7.9539;-1.4413,-3.369,6.536;-1.5533,-2.5941,5.7561;-2.3758,-3.9539,6.4927;-.2539,-4.2728,6.19;-.481,-4.8102,5.2479;-.1407,-5.0533,6.968;1.0716,-3.53,6.0251;.9745,-2.7202,5.2796;1.4009,-3.0659,6.9714;1.8776,-4.2087,5.6879;-4.3466,-1.6357,5.9261;-2.6963,-.6024,7.2603;-1.8886,.1358,7.2542;-6.7704,2.3788,7.7193;-7.4771,2.7366,6.9478;-5.9214,3.0785,7.7714;-7.2986,2.4026,8.6919;-6.2638,.9724,7.4012;-7.1214,.2798,7.3139;-5.7695,.9685,6.4171;-5.2889,.4126,8.4356;-5.1782,-.6735,8.2858;-5.7046,.5543,9.4583;-3.9063,1.0623,8.4253;-3.6726,2.1445,7.8907;-3.2504,.6932,9.2542;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723398843111</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001983276875 0.000487288307 0.028465459702 0.008513283924</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020164379 -0.000368079 0.000043230 0.000520302 0.001051014 0.001869437 0.001921663 0.003210112 0.004734445 0.005420443 0.005908651 0.006630203 0.008720053 0.009486764 0.010337939 0.011093585 0.011694585 0.012208642 0.014806426 0.017388116 0.018102754 0.019062524 0.021244703 0.022890560 0.023975349 0.026449528 0.028421352 0.030648742 0.038411902 0.040533134 0.042392394 0.047537163 0.048625533 0.050486355 0.051216919 0.052247151 0.055075593 0.056767607 0.057310347 0.058620769 0.059000145 0.060888239 0.063482154 0.064638559 0.067207734 0.067421331 0.068714697 0.073385043 0.075687813 0.076229086 0.079565351 0.081727038 0.082794968 0.085104786 0.085704590 0.090672101 0.098245926 0.099580552 0.104644595 0.109426289 0.114135893 0.117079663 0.117128638 0.118459087 0.124329364 0.126157455 0.137839129 0.139455703 0.141883840 0.145947071 0.147987321 0.150199979 0.160283472 0.164902292 0.177495077 0.178090757 0.181559741 0.185010892 0.187234469 0.202065689 0.203863998 0.215035460 0.221425508 0.226791443 0.231152232 0.244580354 0.263262332 0.272786141 0.296115615 0.326049813 0.330008639 0.339555366 0.372222078 0.435789685 0.450421910 0.480028555 0.525200001 0.583769650 0.619587789 0.627106592 0.660850621 0.701106769 0.739858206 0.749918609 0.758512065 0.771709051 0.777150980 0.791879210 0.799802222 0.808880677 0.818881271 0.821830738 0.826763037 0.839861944 0.854508670 0.863710345 0.871714119 0.879035374 0.906674334 0.911043866 0.912703340 0.924791391 0.928130822 0.936221613 0.942662579 0.967697733 0.994430423 0.995879855 1.017449763 1.057645910 1.431004736 1.521810470</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">237</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.60007351" y3="1.79034884" z3="5.20291265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.79761929" y3="2.59623023" z3="4.47099846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.45413099" y3="1.87690868" z3="5.52324692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23716538" y3="1.98089708" z3="6.08419107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88052493" y3="0.41766659" z3="4.59172856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68480233" y3="-0.36478926" z3="5.34601012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1710531" y3="0.23747404" z3="3.76038617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30913083" y3="0.25500207" z3="4.05952879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40776608" y3="-0.74733843" z3="3.60167602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45890211" y3="0.98750357" z3="3.24037352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43745576" y3="0.42611454" z3="5.08885008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39780586" y3="0.41286065" z3="4.54322401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35630054" y3="1.40032107" z3="5.60384039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51751621" y3="-0.70777179" z3="6.12158815">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55063895" y3="-1.75874774" z3="8.20068886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47825494" y3="-2.359424" z3="8.14739697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45007679" y3="-1.40952704" z3="9.25169201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35437521" y3="-2.6802899" z3="7.89856465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26199271" y3="-3.45599052" z3="8.68955686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42848808" y3="-2.07391154" z3="7.94799723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44992958" y3="-3.36908833" z3="6.53690039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.56427245" y3="-2.59851548" z3="5.75476028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38663667" y3="-3.95568133" z3="6.50333749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26414686" y3="-4.27397074" z3="6.18893122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.4905885" y3="-4.81386585" z3="5.25150619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.14556559" y3="-5.05258386" z3="6.96904914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06141359" y3="-3.53006535" z3="6.01427972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95952297" y3="-2.72475561" z3="5.2634138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39146075" y3="-3.05973246" z3="6.95585712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86602131" y3="-4.20989386" z3="5.68066023">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33934307" y3="-1.63007241" z3="5.91988217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6930669" y3="-0.59769879" z3="7.26110572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88733525" y3="0.14378115" z3="7.2577511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77799849" y3="2.36307696" z3="7.70827773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48725236" y3="2.70818051" z3="6.93200098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93197848" y3="3.06692196" z3="7.7502601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30597117" y3="2.39640161" z3="8.68107485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26471901" y3="0.95581307" z3="7.40709027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11936366" y3="0.25859878" z3="7.32915204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77169942" y3="0.941747" z3="6.42245729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28586254" y3="0.41322225" z3="8.44665407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16870293" y3="-0.67434269" z3="8.31038014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70139088" y3="0.5647101" z3="9.46746949">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90620301" y3="1.06855385" z3="8.4281035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67977948" y3="2.15005275" z3="7.88938068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24476952" y3="0.70612587" z3="9.25370105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6001,1.7903,5.2029;-.7976,2.5962,4.471;.4541,1.8769,5.5232;-1.2372,1.9809,6.0842;-.8805,.4177,4.5917;-.6848,-.3648,5.346;-.1711,.2375,3.7604;-2.3091,.255,4.0595;-2.4078,-.7473,3.6017;-2.4589,.9875,3.2404;-3.4375,.4261,5.0889;-4.3978,.4129,4.5432;-3.3563,1.4003,5.6038;-3.5175,-.7078,6.1216;-2.5506,-1.7587,8.2007;-3.4783,-2.3594,8.1474;-2.4501,-1.4095,9.2517;-1.3544,-2.6803,7.8986;-1.262,-3.456,8.6896;-.4285,-2.0739,7.948;-1.4499,-3.3691,6.5369;-1.5643,-2.5985,5.7548;-2.3866,-3.9557,6.5033;-.2641,-4.274,6.1889;-.4906,-4.8139,5.2515;-.1456,-5.0526,6.969;1.0614,-3.5301,6.0143;.9595,-2.7248,5.2634;1.3915,-3.0597,6.9559;1.866,-4.2099,5.6807;-4.3393,-1.6301,5.9199;-2.6931,-.5977,7.2611;-1.8873,.1438,7.2578;-6.778,2.3631,7.7083;-7.4873,2.7082,6.932;-5.932,3.0669,7.7503;-7.306,2.3964,8.6811;-6.2647,.9558,7.4071;-7.1194,.2586,7.3292;-5.7717,.9417,6.4225;-5.2859,.4132,8.4467;-5.1687,-.6743,8.3104;-5.7014,.5647,9.4675;-3.9062,1.0686,8.4281;-3.6798,2.1501,7.8894;-3.2448,.7061,9.2537;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723401304383</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001664766538 0.000471146173 0.029778591954 0.008512980056</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020117915 -0.000460614 0.000063536 0.000519730 0.001052000 0.001879525 0.001921240 0.003217324 0.004746134 0.005420330 0.005908261 0.006660057 0.008720805 0.009487238 0.010339442 0.011119993 0.011693957 0.012220466 0.014817057 0.017392173 0.018095946 0.019065325 0.021244650 0.022891102 0.023973566 0.026446653 0.028420899 0.030667465 0.038415289 0.040543255 0.042402455 0.047588198 0.048629613 0.050485593 0.051232803 0.052260861 0.055103138 0.056765960 0.057311252 0.058726080 0.059000955 0.060906477 0.063485509 0.064642232 0.067208577 0.067418844 0.068729547 0.073382547 0.075720804 0.076240358 0.079601045 0.081734086 0.082795011 0.085134538 0.085698192 0.090641742 0.098255696 0.099593627 0.104646266 0.109426570 0.114157729 0.117087677 0.117135176 0.118448788 0.124336316 0.126163059 0.137837379 0.139457389 0.141888418 0.145947892 0.147988931 0.150474896 0.160279833 0.164910544 0.177493637 0.178088109 0.181559529 0.185027882 0.187243841 0.202094540 0.203986606 0.215069975 0.221426444 0.226828537 0.231183636 0.244572836 0.263266071 0.272787332 0.296133804 0.326057760 0.330008813 0.339540076 0.372221921 0.435790493 0.450419962 0.480055546 0.525203140 0.583853112 0.619594934 0.627127218 0.660861616 0.701106447 0.739897621 0.749921441 0.758534300 0.771734913 0.777150567 0.791961007 0.799826498 0.809086127 0.818969938 0.822042200 0.826982282 0.839910482 0.854508933 0.863744805 0.871759277 0.879055461 0.906678123 0.911052782 0.912808524 0.925010526 0.928167189 0.936229397 0.942746369 0.967699117 0.994429913 0.995946638 1.017461498 1.057684219 1.431011295 1.521811542</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">238</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59435938" y3="1.79692396" z3="5.20441317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.7884307" y3="2.60297514" z3="4.47112013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.45952524" y3="1.88160841" z3="5.52758776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23360982" y3="1.98947174" z3="6.0832468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87416619" y3="0.42388988" z3="4.59521798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67936649" y3="-0.35628317" z3="5.35137823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16445219" y3="0.2423254" z3="3.76356059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30145545" y3="0.26083063" z3="4.06196752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40056563" y3="-0.74129145" z3="3.60163535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45206095" y3="0.99508673" z3="3.24333686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43107342" y3="0.43115745" z3="5.09029567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38959855" y3="0.41588011" z3="4.54347843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3497058" y3="1.40642047" z3="5.60513551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51149729" y3="-0.70153184" z3="6.12371078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54639756" y3="-1.7500941" z3="8.20397077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47496419" y3="-2.34864408" z3="8.15448316">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44036448" y3="-1.40126981" z3="9.25525072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35489292" y3="-2.67717916" z3="7.89888564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26518788" y3="-3.45155978" z3="8.68980724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42644018" y3="-2.07501589" z3="7.94561291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45641712" y3="-3.36690671" z3="6.53899198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.57118517" y3="-2.59424305" z3="5.75682244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39413762" y3="-3.94652534" z3="6.50446694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27638309" y3="-4.27767066" z3="6.18768589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51364996" y3="-4.82038313" z3="5.25163118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.15924641" y3="-5.05342886" z3="6.96984529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05068571" y3="-3.54099146" z3="6.00549509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95083903" y3="-2.73790543" z3="5.25339036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38901111" y3="-3.06940424" z3="6.94522668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85180407" y3="-4.22491778" z3="5.66825464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33109864" y3="-1.62546372" z3="5.92088467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69029095" y3="-0.58808664" z3="7.26415459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88375181" y3="0.1515103" z3="7.26067377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78569915" y3="2.34674027" z3="7.69643888">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49745286" y3="2.67840191" z3="6.91767025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94407565" y3="3.05663231" z3="7.73045718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31234265" y3="2.38747643" z3="8.66955719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26523291" y3="0.93873" z3="7.41022596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11572419" y3="0.23474908" z3="7.34218305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7745919" y3="0.916317" z3="6.42421019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28123988" y3="0.41289754" z3="8.45428267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15884993" y3="-0.67523029" z3="8.32937113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69575898" y3="0.57383119" z3="9.47462277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9053706" y3="1.07600235" z3="8.42816839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68582723" y3="2.15725507" z3="7.88553122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23891819" y3="0.71736943" z3="9.25355063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5944,1.7969,5.2044;-.7884,2.603,4.4711;.4595,1.8816,5.5276;-1.2336,1.9895,6.0832;-.8742,.4239,4.5952;-.6794,-.3563,5.3514;-.1645,.2423,3.7636;-2.3015,.2608,4.062;-2.4006,-.7413,3.6016;-2.4521,.9951,3.2433;-3.4311,.4312,5.0903;-4.3896,.4159,4.5435;-3.3497,1.4064,5.6051;-3.5115,-.7015,6.1237;-2.5464,-1.7501,8.204;-3.475,-2.3486,8.1545;-2.4404,-1.4013,9.2553;-1.3549,-2.6772,7.8989;-1.2652,-3.4516,8.6898;-.4264,-2.075,7.9456;-1.4564,-3.3669,6.539;-1.5712,-2.5942,5.7568;-2.3941,-3.9465,6.5045;-.2764,-4.2777,6.1877;-.5136,-4.8204,5.2516;-.1592,-5.0534,6.9698;1.0507,-3.541,6.0055;.9508,-2.7379,5.2534;1.389,-3.0694,6.9452;1.8518,-4.2249,5.6683;-4.3311,-1.6255,5.9209;-2.6903,-.5881,7.2642;-1.8838,.1515,7.2607;-6.7857,2.3467,7.6964;-7.4975,2.6784,6.9177;-5.9441,3.0566,7.7305;-7.3123,2.3875,8.6696;-6.2652,.9387,7.4102;-7.1157,.2347,7.3422;-5.7746,.9163,6.4242;-5.2812,.4129,8.4543;-5.1588,-.6752,8.3294;-5.6958,.5738,9.4746;-3.9054,1.076,8.4282;-3.6858,2.1573,7.8855;-3.2389,.7174,9.2536;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723401437506</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002126195438 0.000492834439 0.025839495245 0.008509806036</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020092429 -0.000537673 0.000083212 0.000519691 0.001052712 0.001881948 0.001922541 0.003227874 0.004761862 0.005420691 0.005905617 0.006678984 0.008721580 0.009486943 0.010339048 0.011149716 0.011695936 0.012246876 0.014824299 0.017398925 0.018092014 0.019068234 0.021237323 0.022892592 0.023977866 0.026445850 0.028420251 0.030688986 0.038424586 0.040556065 0.042413013 0.047665367 0.048638161 0.050486222 0.051248186 0.052272082 0.055119691 0.056762176 0.057314418 0.058812632 0.059001463 0.060935657 0.063486047 0.064640831 0.067209693 0.067418518 0.068750858 0.073380364 0.075753498 0.076255105 0.079650394 0.081743910 0.082795399 0.085186976 0.085691939 0.090607285 0.098278522 0.099603895 0.104650325 0.109428381 0.114180654 0.117093843 0.117141654 0.118440867 0.124342503 0.126166030 0.137835600 0.139457751 0.141890440 0.145951083 0.147990580 0.150769508 0.160288165 0.164921077 0.177493463 0.178084295 0.181566817 0.185052933 0.187250594 0.202158284 0.204133601 0.215092352 0.221425031 0.226874771 0.231221820 0.244562826 0.263268221 0.272788506 0.296207467 0.326067627 0.330010568 0.339528497 0.372225356 0.435792796 0.450417349 0.480099548 0.525206298 0.583942281 0.619596416 0.627187176 0.660886288 0.701106136 0.739970013 0.749926189 0.758544336 0.771789281 0.777150939 0.792059052 0.799852164 0.809201198 0.819149895 0.822250526 0.827189706 0.839975347 0.854511114 0.863772855 0.871826250 0.879094170 0.906679007 0.911056236 0.912922507 0.925358291 0.928232840 0.936270613 0.942757644 0.967698076 0.994442324 0.995966711 1.017461437 1.057678674 1.431018433 1.521817802</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">239</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59238697" y3="1.80809585" z3="5.20760307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.78783461" y3="2.61161516" z3="4.47241114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.46033255" y3="1.89635574" z3="5.53206937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23332466" y3="2.00064597" z3="6.08561805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86945481" y3="0.43362743" z3="4.59896633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67382926" y3="-0.34709961" z3="5.35534272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.158138" y3="0.25271392" z3="3.76968956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29687738" y3="0.26756436" z3="4.0644946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3922171" y3="-0.73540236" z3="3.60758428">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44667704" y3="0.99836739" z3="3.24411658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42781384" y3="0.43659113" z3="5.09151468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.3866001" y3="0.41886046" z3="4.54354683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35177607" y3="1.41158976" z3="5.6053144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50568625" y3="-0.69610886" z3="6.12573237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5374635" y3="-1.74074202" z3="8.20805019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46861568" y3="-2.33696243" z3="8.1669541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42399346" y3="-1.38827236" z3="9.25677386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3502173" y3="-2.67144548" z3="7.89744627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25725429" y3="-3.44562616" z3="8.68984901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41925941" y3="-2.07192216" z3="7.93724566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46290918" y3="-3.36331041" z3="6.53861787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.57146065" y3="-2.59439861" z3="5.7546776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40752508" y3="-3.93770885" z3="6.51298336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29145888" y3="-4.28483115" z3="6.18568313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53229935" y3="-4.82465596" z3="5.25118776">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.17788511" y3="-5.06248342" z3="6.96738413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04237073" y3="-3.55944606" z3="6.00003852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.94593121" y3="-2.75481832" z3="5.24769436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38394838" y3="-3.09091149" z3="6.93831322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83599707" y3="-4.25075728" z3="5.66289038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32289394" y3="-1.62227779" z3="5.92374925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68333426" y3="-0.58116245" z3="7.26678817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87919201" y3="0.16201134" z3="7.26215259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79334166" y3="2.33152392" z3="7.68807499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50497738" y3="2.6548456" z3="6.90509529">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95519504" y3="3.04546714" z3="7.71898425">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32301515" y3="2.37494693" z3="8.65991147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26366242" y3="0.92529963" z3="7.41080849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11045833" y3="0.21727379" z3="7.34633433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77230136" y3="0.90034573" z3="6.42548231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27730907" y3="0.41162113" z3="8.45755391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14922456" y3="-0.677017" z3="8.34027909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69330179" y3="0.57699422" z3="9.47589772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90395634" y3="1.07986908" z3="8.42603204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69168831" y3="2.16016555" z3="7.87869279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23573914" y3="0.73142523" z3="9.25225814">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5924,1.8081,5.2076;-.7878,2.6116,4.4724;.4603,1.8964,5.5321;-1.2333,2.0006,6.0856;-.8695,.4336,4.599;-.6738,-.3471,5.3553;-.1581,.2527,3.7697;-2.2969,.2676,4.0645;-2.3922,-.7354,3.6076;-2.4467,.9984,3.2441;-3.4278,.4366,5.0915;-4.3866,.4189,4.5435;-3.3518,1.4116,5.6053;-3.5057,-.6961,6.1257;-2.5375,-1.7407,8.2081;-3.4686,-2.337,8.167;-2.424,-1.3883,9.2568;-1.3502,-2.6714,7.8974;-1.2573,-3.4456,8.6898;-.4193,-2.0719,7.9372;-1.4629,-3.3633,6.5386;-1.5715,-2.5944,5.7547;-2.4075,-3.9377,6.513;-.2915,-4.2848,6.1857;-.5323,-4.8247,5.2512;-.1779,-5.0625,6.9674;1.0424,-3.5594,6;.9459,-2.7548,5.2477;1.3839,-3.0909,6.9383;1.836,-4.2508,5.6629;-4.3229,-1.6223,5.9237;-2.6833,-.5812,7.2668;-1.8792,.162,7.2622;-6.7933,2.3315,7.6881;-7.505,2.6548,6.9051;-5.9552,3.0455,7.719;-7.323,2.3749,8.6599;-6.2637,.9253,7.4108;-7.1105,.2173,7.3463;-5.7723,.9003,6.4255;-5.2773,.4116,8.4576;-5.1492,-.677,8.3403;-5.6933,.577,9.4759;-3.904,1.0799,8.426;-3.6917,2.1602,7.8787;-3.2357,.7314,9.2523;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723401234712</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001705445282 0.000488428610 0.031517719083 0.008504735078</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020079133 -0.000594385 0.000090531 0.000519403 0.001052815 0.001881679 0.001923496 0.003230361 0.004790189 0.005420975 0.005905972 0.006692115 0.008722027 0.009487562 0.010339254 0.011181147 0.011694865 0.012264766 0.014828001 0.017401395 0.018093577 0.019074922 0.021233363 0.022896007 0.023978018 0.026445480 0.028419449 0.030715786 0.038446266 0.040570830 0.042424652 0.047772444 0.048639990 0.050495350 0.051254854 0.052272996 0.055126986 0.056761313 0.057317231 0.058880927 0.059002047 0.060979664 0.063486794 0.064640937 0.067213895 0.067419121 0.068772708 0.073377048 0.075807166 0.076293144 0.079708730 0.081762624 0.082796291 0.085256771 0.085685907 0.090582183 0.098299195 0.099609129 0.104657392 0.109431480 0.114212410 0.117095678 0.117143937 0.118433196 0.124350565 0.126169929 0.137835976 0.139458307 0.141889095 0.145961433 0.147992688 0.151024797 0.160294668 0.164930086 0.177493699 0.178108736 0.181574829 0.185108500 0.187251684 0.202200670 0.204247561 0.215126503 0.221430545 0.226956933 0.231279712 0.244553668 0.263271583 0.272788783 0.296254147 0.326099638 0.330011335 0.339514691 0.372232545 0.435794664 0.450418691 0.480152963 0.525206259 0.584026146 0.619598001 0.627274753 0.660910829 0.701106549 0.740058401 0.749944189 0.758545433 0.771900994 0.777158262 0.792197494 0.799873398 0.809271397 0.819274519 0.822457905 0.827343467 0.840029119 0.854521561 0.863792018 0.871911763 0.879188396 0.906683620 0.911058986 0.913115930 0.925609887 0.928256083 0.936331597 0.942824601 0.967695467 0.994449347 0.996034879 1.017465082 1.057673325 1.431021685 1.521821646</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">240</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59783802" y3="1.8229943" z3="5.20882596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.79490625" y3="2.62553089" z3="4.4724759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.45451492" y3="1.9158229" z3="5.53532328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.24141408" y3="2.01382464" z3="6.08492015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86635551" y3="0.44622257" z3="4.60248293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66698639" y3="-0.33087533" z3="5.36052248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15406399" y3="0.26781989" z3="3.7720191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29152827" y3="0.27144808" z3="4.06684764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38239215" y3="-0.73269179" z3="3.60872454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44554998" y3="1.00260559" z3="3.24598662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42510411" y3="0.43658867" z3="5.09159806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38204674" y3="0.41288417" z3="4.54186664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35242451" y3="1.41389699" z3="5.60447143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49978317" y3="-0.69361213" z3="6.12821017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52838106" y3="-1.73150215" z3="8.21136899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46027754" y3="-2.32621497" z3="8.17759016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40751312" y3="-1.37682631" z3="9.25867186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34615201" y3="-2.66721778" z3="7.89671241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25460996" y3="-3.44020381" z3="8.68923157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41262732" y3="-2.07177806" z3="7.93290281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46601067" y3="-3.35971309" z3="6.5396253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.56997568" y3="-2.58742703" z3="5.75503816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41487735" y3="-3.92109823" z3="6.51008245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30488849" y3="-4.29344946" z3="6.18638983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55473243" y3="-4.83253851" z3="5.25220578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.19995684" y3="-5.07080537" z3="6.96901456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.03606206" y3="-3.58254018" z3="5.998919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.94905797" y3="-2.77836506" z3="5.24642987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38737125" y3="-3.11702916" z3="6.93717778">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82232165" y3="-4.282275" z3="5.65925198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31574594" y3="-1.62157882" z3="5.92948626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6785094" y3="-0.57300586" z3="7.26813337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87482375" y3="0.16968527" z3="7.26135092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79869714" y3="2.31982381" z3="7.68363506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51043894" y3="2.63797015" z3="6.89924932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96436678" y3="3.03816278" z3="7.71570238">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32961727" y3="2.36141339" z3="8.65399426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26225005" y3="0.91600809" z3="7.40860147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10467307" y3="0.20176492" z3="7.34541568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77121438" y3="0.8917745" z3="6.42289319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27284143" y3="0.40939626" z3="8.45723577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14125667" y3="-0.67881787" z3="8.34276678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68804243" y3="0.57671197" z3="9.47596614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90290138" y3="1.08432953" z3="8.42328721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69499477" y3="2.1650709" z3="7.87417805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2325276" y3="0.73827191" z3="9.25110496">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5978,1.823,5.2088;-.7949,2.6255,4.4725;.4545,1.9158,5.5353;-1.2414,2.0138,6.0849;-.8664,.4462,4.6025;-.667,-.3309,5.3605;-.1541,.2678,3.772;-2.2915,.2714,4.0668;-2.3824,-.7327,3.6087;-2.4455,1.0026,3.246;-3.4251,.4366,5.0916;-4.382,.4129,4.5419;-3.3524,1.4139,5.6045;-3.4998,-.6936,6.1282;-2.5284,-1.7315,8.2114;-3.4603,-2.3262,8.1776;-2.4075,-1.3768,9.2587;-1.3462,-2.6672,7.8967;-1.2546,-3.4402,8.6892;-.4126,-2.0718,7.9329;-1.466,-3.3597,6.5396;-1.57,-2.5874,5.755;-2.4149,-3.9211,6.5101;-.3049,-4.2934,6.1864;-.5547,-4.8325,5.2522;-.2,-5.0708,6.969;1.0361,-3.5825,5.9989;.9491,-2.7784,5.2464;1.3874,-3.117,6.9372;1.8223,-4.2823,5.6593;-4.3157,-1.6216,5.9295;-2.6785,-.573,7.2681;-1.8748,.1697,7.2614;-6.7987,2.3198,7.6836;-7.5104,2.638,6.8992;-5.9644,3.0382,7.7157;-7.3296,2.3614,8.654;-6.2623,.916,7.4086;-7.1047,.2018,7.3454;-5.7712,.8918,6.4229;-5.2728,.4094,8.4572;-5.1413,-.6788,8.3428;-5.688,.5767,9.476;-3.9029,1.0843,8.4233;-3.695,2.1651,7.8742;-3.2325,.7383,9.2511;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723401835424</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001696067683 0.000504234343 0.033550453388 0.008516255760</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.020072406 -0.000629819 0.000109795 0.000518868 0.001061316 0.001881046 0.001923491 0.003231786 0.004804878 0.005422000 0.005906372 0.006701964 0.008724582 0.009486939 0.010338844 0.011190009 0.011692619 0.012274690 0.014825413 0.017401509 0.018096326 0.019089044 0.021228305 0.022899587 0.023978354 0.026445994 0.028418703 0.030728832 0.038473152 0.040587141 0.042446306 0.047890658 0.048643001 0.050510436 0.051258810 0.052272606 0.055130565 0.056765354 0.057322709 0.058932872 0.059003298 0.061022051 0.063492392 0.064642854 0.067228677 0.067423472 0.068790824 0.073375000 0.075827820 0.076338526 0.079790247 0.081777662 0.082797161 0.085330696 0.085686610 0.090571004 0.098318173 0.099613545 0.104669790 0.109438289 0.114252595 0.117096498 0.117146375 0.118428221 0.124348772 0.126174695 0.137841809 0.139458816 0.141888914 0.145980313 0.147993920 0.151248121 0.160317722 0.164937232 0.177494668 0.178124033 0.181580872 0.185164159 0.187255217 0.202271385 0.204311669 0.215153380 0.221432398 0.227055135 0.231296909 0.244547054 0.263275438 0.272791216 0.296316004 0.326135319 0.330012593 0.339513124 0.372248903 0.435795244 0.450420208 0.480239183 0.525210571 0.584068100 0.619616542 0.627394737 0.660931257 0.701106865 0.740177781 0.749951048 0.758546171 0.772024406 0.777168668 0.792371106 0.799898283 0.809307261 0.819418427 0.822643491 0.827453438 0.840073837 0.854533616 0.863840463 0.872000082 0.879389074 0.906687618 0.911059074 0.913249786 0.925845013 0.928303840 0.936421346 0.942840865 0.967694621 0.994458264 0.996076809 1.017483739 1.057699290 1.431026482 1.521840247</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">241</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.60784146" y3="1.83914696" z3="5.2104717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.81198357" y3="2.63882133" z3="4.47324138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.44305288" y3="1.94124942" z3="5.53688501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25285585" y3="2.02558876" z3="6.08686551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86615896" y3="0.46014895" z3="4.60399045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66091436" y3="-0.31655265" z3="5.36187951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15176872" y3="0.28715357" z3="3.77590951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29054501" y3="0.27455953" z3="4.06810821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37257241" y3="-0.73099282" z3="3.61446512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44806368" y3="1.00048548" z3="3.2446052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42590271" y3="0.43462107" z3="5.09202586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                        </atom>
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                           <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>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.56867282" y3="-4.83540018" z3="5.24930923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.81194665" y3="-4.31468098" z3="5.66124502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31063817" y3="-1.62315717" z3="5.93792783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67138128" y3="-0.56918567" z3="7.27064573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86953218" y3="0.17619781" z3="7.2602097">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96965014" y3="3.03563512" z3="7.71829292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33706865" y3="2.35240863" z3="8.65136255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76552077" y3="0.8937231" z3="6.42008905">
                           <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="-5.13626989" y3="-0.68074395" z3="8.33643009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.900428" y3="1.08325547" z3="8.41959796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69471464" y3="2.16326399" z3="7.86842235">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23252714" y3="0.74414036" z3="9.2503864">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6078,1.8391,5.2105;-.812,2.6388,4.4732;.4431,1.9412,5.5369;-1.2529,2.0256,6.0869;-.8662,.4601,4.604;-.6609,-.3166,5.3619;-.1518,.2872,3.7759;-2.2905,.2746,4.0681;-2.3726,-.731,3.6145;-2.4481,1.0005,3.2446;-3.4259,.4346,5.092;-4.3829,.4037,4.5417;-3.3619,1.4125,5.6019;-3.4959,-.6932,6.1318;-2.5174,-1.7248,8.2157;-3.4511,-2.3179,8.1907;-2.3885,-1.3669,9.2609;-1.3388,-2.6635,7.8951;-1.2461,-3.4381,8.6868;-.4033,-2.0713,7.9279;-1.4669,-3.3551,6.5375;-1.5593,-2.5854,5.7524;-2.424,-3.9083,6.5129;-.3156,-4.302,6.1849;-.5687,-4.8354,5.2493;-.2206,-5.0829,6.9658;1.0343,-3.6068,6.0021;.9561,-2.7965,5.2535;1.3869,-3.1506,6.9422;1.8119,-4.3147,5.6612;-4.3106,-1.6232,5.9379;-2.6714,-.5692,7.2706;-1.8695,.1762,7.2602;-6.8015,2.3144,7.6819;-7.5107,2.6334,6.8956;-5.9697,3.0356,7.7183;-7.3371,2.3524,8.6514;-6.2591,.9129,7.4045;-7.0993,.1978,7.3372;-5.7655,.8937,6.4201;-5.2704,.4072,8.4524;-5.1363,-.6807,8.3364;-5.6878,.5721,9.4702;-3.9004,1.0833,8.4196;-3.6947,2.1633,7.8684;-3.2325,.7441,9.2504;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723403497214</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001771973932 0.000492412512 0.030270932968 0.008510969190</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.016560260 -0.000625028 0.000116400 0.000428679 0.001073348 0.001510975 0.001902684 0.003233330 0.004716336 0.005422980 0.005899691 0.006632573 0.008730928 0.009475790 0.010318884 0.011159873 0.011514744 0.012226057 0.014824030 0.017289103 0.017401544 0.019119549 0.021047344 0.022871401 0.023977168 0.026431187 0.028417384 0.030722777 0.038522998 0.040602875 0.042449665 0.047972183 0.048634202 0.050530591 0.051236492 0.052267842 0.055052790 0.056782797 0.057336282 0.058970514 0.058999485 0.061069288 0.063490750 0.064582989 0.067182031 0.067430243 0.068795859 0.073377583 0.075862821 0.076433165 0.079873700 0.081787767 0.082785631 0.085310339 0.085640472 0.090538789 0.098314930 0.099614467 0.104682871 0.109444361 0.114273086 0.117097741 0.117151149 0.118363911 0.124325359 0.126185412 0.137830469 0.139461878 0.141893386 0.146037306 0.147950692 0.151290580 0.160339059 0.164947346 0.177494949 0.178213374 0.181573539 0.185199380 0.187254552 0.201848939 0.204290597 0.215168644 0.221397047 0.227165163 0.231321979 0.244483708 0.263281616 0.272818060 0.296249384 0.326170547 0.330013837 0.339440101 0.372284901 0.435766308 0.450310845 0.480272443 0.525214075 0.584072956 0.619613073 0.627469631 0.660927757 0.701107532 0.740040423 0.749971884 0.758547048 0.772087894 0.777180330 0.792478831 0.799914543 0.809312966 0.819283972 0.822714271 0.827448376 0.840065498 0.854547444 0.863844900 0.871995390 0.879575930 0.906694219 0.911067523 0.913441174 0.925511649 0.928170702 0.936301407 0.942702750 0.967581897 0.994322166 0.996143347 1.017497235 1.057711345 1.431024449 1.521848895</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">242</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62230932" y3="1.85639422" z3="5.21057522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.83309008" y3="2.65483749" z3="4.4737451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42867618" y3="1.96717582" z3="5.53646904">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.26891747" y3="2.03697546" z3="6.08660129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8678023" y3="0.4748556" z3="4.60455037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65501161" y3="-0.29915414" z3="5.36234421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15270832" y3="0.30801936" z3="3.77379875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29005998" y3="0.27626325" z3="4.06842748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36540974" y3="-0.73125306" z3="3.61449919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45334355" y3="1.00111196" z3="3.24412705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42790146" y3="0.43016542" z3="5.08990906">
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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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37561242" y3="-1.35960054" z3="9.25925526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33351947" y3="-2.66185762" z3="7.89408327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24061298" y3="-3.43465772" z3="8.68705172">
                           <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="-1.46565973" y3="-3.35425617" z3="6.53799827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32310142" y3="-4.31188453" z3="6.1888682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.57873389" y3="-4.84252178" z3="5.25209189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.239489" y3="-5.09390733" z3="6.96977857">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.03430689" y3="-3.62982534" z3="6.01078445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.96852321" y3="-2.81935455" z3="5.26269181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.80583141" y3="-4.34495191" z3="5.6696612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30738322" y3="-1.6269831" z3="5.94305575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66705304" y3="-0.56717706" z3="7.26816258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86633634" y3="0.17864069" z3="7.25553526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80053449" y3="2.31393346" z3="7.68652912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50883369" y3="2.63774194" z3="6.90104408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96941105" y3="3.03496866" z3="7.7308471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33731722" y3="2.34216983" z3="8.65337443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25646091" y3="0.91575007" z3="7.39887919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09483673" y3="0.19761971" z3="7.3260347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76255506" y3="0.90436302" z3="6.41463064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26760339" y3="0.40385523" z3="8.44577298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1341864" y3="-0.68357038" z3="8.3235913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68394911" y3="0.56320384" z3="9.46501573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89919812" y3="1.08244326" z3="8.41578606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69365193" y3="2.16418156" z3="7.86668102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23184951" y3="0.74125301" z3="9.24764306">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6223,1.8564,5.2106;-.8331,2.6548,4.4737;.4287,1.9672,5.5365;-1.2689,2.037,6.0866;-.8678,.4749,4.6046;-.655,-.2992,5.3623;-.1527,.308,3.7738;-2.2901,.2763,4.0684;-2.3654,-.7313,3.6145;-2.4533,1.0011,3.2441;-3.4279,.4302,5.0899;-4.3833,.3925,4.5382;-3.3685,1.4102,5.5997;-3.4923,-.696,6.1318;-2.5091,-1.7208,8.2161;-3.4428,-2.3136,8.1973;-2.3756,-1.3596,9.2593;-1.3335,-2.6619,7.8941;-1.2406,-3.4347,8.6871;-.396,-2.0714,7.923;-1.4657,-3.3543,6.538;-1.5519,-2.5814,5.7517;-2.4261,-3.8958,6.5071;-.3231,-4.3119,6.1889;-.5787,-4.8425,5.2521;-.2395,-5.0939,6.9698;1.0343,-3.6298,6.0108;.9685,-2.8194,5.2627;1.393,-3.1782,6.9531;1.8058,-4.345,5.6697;-4.3074,-1.627,5.9431;-2.6671,-.5672,7.2682;-1.8663,.1786,7.2555;-6.8005,2.3139,7.6865;-7.5088,2.6377,6.901;-5.9694,3.035,7.7308;-7.3373,2.3422,8.6534;-6.2565,.9158,7.3989;-7.0948,.1976,7.326;-5.7626,.9044,6.4146;-5.2676,.4039,8.4458;-5.1342,-.6836,8.3236;-5.6839,.5632,9.465;-3.8992,1.0824,8.4158;-3.6937,2.1642,7.8667;-3.2318,.7413,9.2476;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723404997708</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002090490971 0.000523712838 0.025110325153 0.008513606225</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.011694774 -0.001499003 -0.000221014 0.000060953 0.000768692 0.001240134 0.001891652 0.003240535 0.004665631 0.005410607 0.005872947 0.006525668 0.008744056 0.009457385 0.010248259 0.010982323 0.011423662 0.012208272 0.014833301 0.016420555 0.017405885 0.019144100 0.020904634 0.022875016 0.023974035 0.026413605 0.028418366 0.030731713 0.038537221 0.040611441 0.042540179 0.048102901 0.048626248 0.050497510 0.051222208 0.052275827 0.054997203 0.056803152 0.057352942 0.058989758 0.059023288 0.061112768 0.063520924 0.064571730 0.067213318 0.067466979 0.068803935 0.073382739 0.075831978 0.076478375 0.079930425 0.081807710 0.082784384 0.085353054 0.085638650 0.090588277 0.098326473 0.099624538 0.104702908 0.109463750 0.114333146 0.117099584 0.117169258 0.118296125 0.124297814 0.126202871 0.137797855 0.139465014 0.141909328 0.146135027 0.147940391 0.151412205 0.160355144 0.164957061 0.177499436 0.178220131 0.181583900 0.185257432 0.187276856 0.201736003 0.204295797 0.215168047 0.221379847 0.227296870 0.231300226 0.244473237 0.263311216 0.272857163 0.296204725 0.326204422 0.330033773 0.339391325 0.372316586 0.435754090 0.450240408 0.480361670 0.525218889 0.584074760 0.619681643 0.627607587 0.660935026 0.701108394 0.740100143 0.749995386 0.758552405 0.772173318 0.777189224 0.792630005 0.799934056 0.809346184 0.819345990 0.822799821 0.827498495 0.840070859 0.854554709 0.863814517 0.872043721 0.879779500 0.906698425 0.911101547 0.913524918 0.925546333 0.928173150 0.936385071 0.942665320 0.967588290 0.994340826 0.996162885 1.017520829 1.057853599 1.431062243 1.521871306</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">243</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62748486" y3="1.87038505" z3="5.20673885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.8429428" y3="2.66066789" z3="4.46272931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42111513" y3="1.99228614" z3="5.5333564">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.2768832" y3="2.05386944" z3="6.08128643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86296579" y3="0.48234327" z3="4.61156938">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64617008" y3="-0.2843053" z3="5.37586007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.14409277" y3="0.31432094" z3="3.78703098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2827603" y3="0.26922519" z3="4.0745009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34853189" y3="-0.7419839" z3="3.63154872">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44787986" y3="0.98373163" z3="3.24255968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42546356" y3="0.42510573" z3="5.09143865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.37953608" y3="0.38179209" z3="4.5362799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37417721" y3="1.40604735" z3="5.59654982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4940519" y3="-0.6944693" z3="6.13855886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50498692" y3="-1.71491929" z3="8.22363799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43855735" y3="-2.30815045" z3="8.21048757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36533068" y3="-1.35388554" z3="9.26614915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3299241" y3="-2.65554164" z3="7.89375026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2360331" y3="-3.43089431" z3="8.68384606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39273687" y3="-2.06687404" z3="7.92292696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46667906" y3="-3.3464018" z3="6.53668177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54360477" y3="-2.57671409" z3="5.74991135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.43323996" y3="-3.88314612" z3="6.51060369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33063065" y3="-4.31299989" z3="6.18681394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.59199984" y3="-4.84129961" z3="5.25009875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.25180897" y3="-5.09553457" z3="6.96787802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.03225799" y3="-3.64207899" z3="6.00808413">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.96878927" y3="-2.82385052" z3="5.26630667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39467318" y3="-3.20094986" z3="6.95149183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.79594656" y3="-4.36136314" z3="5.65991864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31132143" y3="-1.6232155" z3="5.95695024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66916781" y3="-0.56055845" z3="7.27795497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86080973" y3="0.17804997" z3="7.25367921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80231523" y3="2.3129151" z3="7.69381553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51106349" y3="2.64369549" z3="6.9125777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.97195987" y3="3.03607605" z3="7.74204728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3393829" y3="2.33486774" z3="8.66503933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25841114" y3="0.91642632" z3="7.39461222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09734512" y3="0.20088727" z3="7.3171308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76676068" y3="0.91398817" z3="6.40891993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26656548" y3="0.39636752" z3="8.43300456">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14031732" y3="-0.69243434" z3="8.30104668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67855074" y3="0.55296779" z3="9.45260664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89189743" y3="1.06741287" z3="8.3989031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68892946" y3="2.15057883" z3="7.8487232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23348053" y3="0.73801902" z3="9.24228211">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6275,1.8704,5.2067;-.8429,2.6607,4.4627;.4211,1.9923,5.5334;-1.2769,2.0539,6.0813;-.863,.4823,4.6116;-.6462,-.2843,5.3759;-.1441,.3143,3.787;-2.2828,.2692,4.0745;-2.3485,-.742,3.6315;-2.4479,.9837,3.2426;-3.4255,.4251,5.0914;-4.3795,.3818,4.5363;-3.3742,1.406,5.5965;-3.4941,-.6945,6.1386;-2.505,-1.7149,8.2236;-3.4386,-2.3082,8.2105;-2.3653,-1.3539,9.2661;-1.3299,-2.6555,7.8938;-1.236,-3.4309,8.6838;-.3927,-2.0669,7.9229;-1.4667,-3.3464,6.5367;-1.5436,-2.5767,5.7499;-2.4332,-3.8831,6.5106;-.3306,-4.313,6.1868;-.592,-4.8413,5.2501;-.2518,-5.0955,6.9679;1.0323,-3.6421,6.0081;.9688,-2.8239,5.2663;1.3947,-3.2009,6.9515;1.7959,-4.3614,5.6599;-4.3113,-1.6232,5.957;-2.6692,-.5606,7.278;-1.8608,.178,7.2537;-6.8023,2.3129,7.6938;-7.5111,2.6437,6.9126;-5.972,3.0361,7.742;-7.3394,2.3349,8.665;-6.2584,.9164,7.3946;-7.0973,.2009,7.3171;-5.7668,.914,6.4089;-5.2666,.3964,8.433;-5.1403,-.6924,8.301;-5.6786,.553,9.4526;-3.8919,1.0674,8.3989;-3.6889,2.1506,7.8487;-3.2335,.738,9.2423;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723389024756</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002831819274 0.000820309342 0.022106715133 0.008409403554</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012905273 -0.000942191 -0.000198350 -0.000013266 0.000741497 0.001381520 0.001879066 0.003157997 0.004687415 0.005405163 0.005861489 0.006630777 0.008722204 0.009426610 0.010156702 0.011005638 0.011382112 0.012221542 0.014839861 0.016628209 0.017356828 0.019147852 0.020918066 0.022877562 0.023902837 0.026368720 0.028418917 0.030713068 0.038523641 0.040625126 0.042707718 0.048226695 0.048637323 0.050480710 0.051236548 0.052379814 0.055006628 0.056775254 0.057368039 0.058983519 0.059061901 0.061107556 0.063576164 0.064607231 0.067337183 0.067592885 0.068806668 0.073389689 0.075842667 0.076490543 0.080002547 0.081832848 0.082787020 0.085392653 0.085605677 0.090726705 0.098338271 0.099623516 0.104732345 0.109475171 0.114428089 0.117099225 0.117180010 0.118290806 0.124297441 0.126269284 0.137862902 0.139460377 0.141913722 0.146245545 0.147945385 0.151600435 0.160257871 0.164962525 0.177461523 0.178327085 0.181622904 0.185280918 0.187277611 0.202291464 0.204340140 0.215122949 0.221431636 0.227547326 0.231320592 0.244479674 0.263316090 0.272810401 0.296621011 0.326257408 0.330066772 0.339483350 0.372332987 0.435798280 0.450307717 0.480529557 0.525215409 0.584187223 0.619855648 0.627782751 0.660936679 0.701112607 0.740665597 0.750057729 0.758564982 0.772288483 0.777201420 0.792941436 0.800000568 0.809345061 0.819432518 0.823110895 0.827653711 0.840074644 0.854556632 0.863858263 0.872174779 0.880247996 0.906730037 0.911135252 0.913572655 0.925739555 0.928399467 0.936717035 0.942730300 0.967560131 0.994383241 0.996157119 1.017588440 1.058074679 1.431125717 1.521964037</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">244</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.6382583" y3="1.86590159" z3="5.21095059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.85592613" y3="2.66370665" z3="4.47523532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4111005" y3="1.98419585" z3="5.53658022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28524198" y3="2.04113086" z3="6.08833255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87479707" y3="0.48349082" z3="4.60329143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65639214" y3="-0.28998473" z3="5.36028227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15861651" y3="0.32264795" z3="3.77408277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29601268" y3="0.27559872" z3="4.0678849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36386637" y3="-0.73222315" z3="3.61607346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46425838" y3="0.99794046" z3="3.24262448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43402904" y3="0.42377525" z3="5.09036944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38998227" y3="0.38061682" z3="4.5395987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38040833" y3="1.40393372" z3="5.59852228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49384405" y3="-0.70098892" z3="6.13369688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50369098" y3="-1.72174536" z3="8.21732991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43667548" y3="-2.31584945" z3="8.20219141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3667294" y3="-1.3601837" z3="9.25996486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32726366" y3="-2.66112574" z3="7.89117104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23387306" y3="-3.43606904" z3="8.68160058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39113844" y3="-2.0704512" z3="7.9220866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45991723" y3="-3.35133181" z3="6.53375285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.53761896" y3="-2.57988171" z3="5.74774243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42467839" y3="-3.88854138" z3="6.50326613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32179386" y3="-4.31561082" z3="6.18687469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.57578328" y3="-4.83971655" z3="5.24566628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2485867" y3="-5.10158689" z3="6.96465521">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04179562" y3="-3.64330578" z3="6.02176581">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98546302" y3="-2.8264946" z3="5.2785377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39387205" y3="-3.20062164" z3="6.96872915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.80980726" y3="-4.36216087" z3="5.68202535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30625089" y3="-1.63432792" z3="5.94749015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66713775" y3="-0.5685479" z3="7.27015516">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86664169" y3="0.17799638" z3="7.25352839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79154251" y3="2.32293748" z3="7.68597972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49457345" y3="2.65502284" z3="6.90006112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95676902" y3="3.04015529" z3="7.73603985">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33221651" y3="2.35178198" z3="8.6530138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25401133" y3="0.92191419" z3="7.39513556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.09641502" y3="0.21037372" z3="7.31791046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.75842956" y3="0.91249513" z3="6.41130129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26892179" y3="0.40144297" z3="8.43989004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1400494" y3="-0.68551514" z3="8.31228466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68681257" y3="0.55808768" z3="9.45910278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89609803" y3="1.07325863" z3="8.41422786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68670704" y3="2.15581821" z3="7.86742606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23404799" y3="0.73249733" z3="9.24945606">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6383,1.8659,5.211;-.8559,2.6637,4.4752;.4111,1.9842,5.5366;-1.2852,2.0411,6.0883;-.8748,.4835,4.6033;-.6564,-.29,5.3603;-.1586,.3226,3.7741;-2.296,.2756,4.0679;-2.3639,-.7322,3.6161;-2.4643,.9979,3.2426;-3.434,.4238,5.0904;-4.39,.3806,4.5396;-3.3804,1.4039,5.5985;-3.4938,-.701,6.1337;-2.5037,-1.7217,8.2173;-3.4367,-2.3158,8.2022;-2.3667,-1.3602,9.26;-1.3273,-2.6611,7.8912;-1.2339,-3.4361,8.6816;-.3911,-2.0705,7.9221;-1.4599,-3.3513,6.5338;-1.5376,-2.5799,5.7477;-2.4247,-3.8885,6.5033;-.3218,-4.3156,6.1869;-.5758,-4.8397,5.2457;-.2486,-5.1016,6.9647;1.0418,-3.6433,6.0218;.9855,-2.8265,5.2785;1.3939,-3.2006,6.9687;1.8098,-4.3622,5.682;-4.3063,-1.6343,5.9475;-2.6671,-.5685,7.2702;-1.8666,.178,7.2535;-6.7915,2.3229,7.686;-7.4946,2.655,6.9001;-5.9568,3.0402,7.736;-7.3322,2.3518,8.653;-6.254,.9219,7.3951;-7.0964,.2104,7.3179;-5.7584,.9125,6.4113;-5.2689,.4014,8.4399;-5.14,-.6855,8.3123;-5.6868,.5581,9.4591;-3.8961,1.0733,8.4142;-3.6867,2.1558,7.8674;-3.234,.7325,9.2495;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723411984550</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001791663620 0.000340917780 0.023576106679 0.008512903420</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012518082 -0.001019368 -0.000272012 0.000081475 0.000879500 0.001413771 0.001863952 0.003175851 0.004684926 0.005412175 0.005860742 0.006580354 0.008744557 0.009421194 0.010146068 0.011011296 0.011370242 0.012209611 0.014846010 0.016607702 0.017342426 0.019158534 0.020904618 0.022875503 0.023898886 0.026368146 0.028418408 0.030769373 0.038626509 0.040627556 0.042742952 0.048260509 0.048665031 0.050691190 0.051321832 0.052393368 0.055007588 0.056847279 0.057378619 0.058979243 0.059087254 0.061133176 0.063576707 0.064623909 0.067347470 0.067644496 0.068801721 0.073406793 0.075843359 0.076536443 0.080012091 0.081848593 0.082786531 0.085416452 0.085585045 0.090801047 0.098350676 0.099624664 0.104734252 0.109479796 0.114455262 0.117095080 0.117230293 0.118374176 0.124339190 0.126323227 0.137928569 0.139470518 0.141926491 0.146470670 0.148087499 0.151658367 0.160295716 0.164964449 0.177611015 0.178442025 0.181662682 0.185285751 0.187299440 0.202262959 0.204569882 0.215362785 0.221441371 0.227712014 0.231359091 0.244489539 0.263327442 0.272887880 0.296575600 0.326264701 0.330071282 0.339895192 0.372336834 0.435802056 0.450356103 0.480665809 0.525396154 0.584516337 0.620048830 0.627928000 0.660936870 0.701127741 0.740732423 0.750143656 0.758571209 0.772323810 0.777219378 0.793146921 0.800110477 0.809348504 0.819438210 0.823155999 0.827691765 0.840231312 0.854623155 0.863938666 0.872236374 0.880909772 0.907003067 0.911137780 0.913791493 0.925752689 0.928403872 0.936776693 0.942759220 0.967652953 0.994419683 0.996196812 1.017590068 1.059134661 1.431408374 1.522129503</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">245</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64754409" y3="1.87468166" z3="5.20687711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.87141085" y3="2.66694238" z3="4.46809553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40376625" y3="2.00073087" z3="5.52693403">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.29344761" y3="2.04914314" z3="6.08486321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87707686" y3="0.48865739" z3="4.60505907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65209945" y3="-0.28095048" z3="5.36397028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16151217" y3="0.32874874" z3="3.77356066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29751657" y3="0.27090793" z3="4.07155565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36200837" y3="-0.73942792" z3="3.62347843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46865239" y3="0.98865408" z3="3.24292515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43744648" y3="0.41901279" z3="5.09155376">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39206154" y3="0.37735241" z3="4.53855054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38411818" y3="1.39845315" z3="5.60266113">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50065345" y3="-0.70643488" z3="6.13368979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5111158" y3="-1.73265986" z3="8.21582002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44248853" y3="-2.32890878" z3="8.19488527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38121787" y3="-1.37240807" z3="9.25904577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33075826" y3="-2.6684252" z3="7.89458461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23715079" y3="-3.44257384" z3="8.68627645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39496184" y3="-2.07520973" z3="7.92741714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4559342" y3="-3.35919827" z3="6.53639396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.53788688" y3="-2.58552248" z3="5.75082266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41595261" y3="-3.90155594" z3="6.50118679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3117456" y3="-4.31676414" z3="6.19060923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.56022308" y3="-4.84199977" z3="5.24950408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.23494854" y3="-5.10294869" z3="6.96807294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04844787" y3="-3.63664344" z3="6.02648239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98910341" y3="-2.81619101" z3="5.28881599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40434171" y3="-3.19882918" z3="6.97715388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81979416" y3="-4.34926874" z3="5.68059816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31981668" y3="-1.63370545" z3="5.95099889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67281496" y3="-0.577359" z3="7.27022068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86527594" y3="0.16149425" z3="7.24909326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78098233" y3="2.33854345" z3="7.69478101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48841375" y3="2.67859895" z3="6.91501758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.940803" y3="3.04876344" z3="7.74175707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3137317" y3="2.36442506" z3="8.66443224">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25661168" y3="0.936162" z3="7.39270658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10511935" y3="0.2298635" z3="7.31714523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76796221" y3="0.927913" z3="6.40606503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2702844" y3="0.40023747" z3="8.43068105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15363907" y3="-0.69059453" z3="8.29376705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68070278" y3="0.55420977" z3="9.45083499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89149365" y3="1.06104843" z3="8.40137693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6771084" y3="2.14524667" z3="7.8568653">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2347303" y3="0.71824508" z3="9.24070167">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6475,1.8747,5.2069;-.8714,2.6669,4.4681;.4038,2.0007,5.5269;-1.2934,2.0491,6.0849;-.8771,.4887,4.6051;-.6521,-.281,5.364;-.1615,.3287,3.7736;-2.2975,.2709,4.0716;-2.362,-.7394,3.6235;-2.4687,.9887,3.2429;-3.4374,.419,5.0916;-4.3921,.3774,4.5386;-3.3841,1.3985,5.6027;-3.5007,-.7064,6.1337;-2.5111,-1.7327,8.2158;-3.4425,-2.3289,8.1949;-2.3812,-1.3724,9.259;-1.3308,-2.6684,7.8946;-1.2372,-3.4426,8.6863;-.395,-2.0752,7.9274;-1.4559,-3.3592,6.5364;-1.5379,-2.5855,5.7508;-2.416,-3.9016,6.5012;-.3117,-4.3168,6.1906;-.5602,-4.842,5.2495;-.2349,-5.1029,6.9681;1.0484,-3.6366,6.0265;.9891,-2.8162,5.2888;1.4043,-3.1988,6.9772;1.8198,-4.3493,5.6806;-4.3198,-1.6337,5.951;-2.6728,-.5774,7.2702;-1.8653,.1615,7.2491;-6.781,2.3385,7.6948;-7.4884,2.6786,6.915;-5.9408,3.0488,7.7418;-7.3137,2.3644,8.6644;-6.2566,.9362,7.3927;-7.1051,.2299,7.3171;-5.768,.9279,6.4061;-5.2703,.4002,8.4307;-5.1536,-.6906,8.2938;-5.6807,.5542,9.4508;-3.8915,1.061,8.4014;-3.6771,2.1452,7.8569;-3.2347,.7182,9.2407;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723400609032</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.003029575455 0.000770321209 0.027931204946 0.008519403965</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013478476 -0.001270026 -0.000147162 0.000117501 0.000957208 0.001585562 0.001846998 0.003225958 0.004705375 0.005416470 0.005861867 0.006711472 0.008746055 0.009413671 0.010153669 0.011041531 0.011365976 0.012215622 0.014862576 0.016649856 0.017340474 0.019163207 0.020924592 0.022876379 0.023896919 0.026385227 0.028411755 0.030807954 0.038731595 0.040629643 0.042751702 0.048278141 0.048663357 0.050771588 0.051350648 0.052407500 0.055003736 0.056914960 0.057420411 0.058994353 0.059116315 0.061147817 0.063577804 0.064641848 0.067346502 0.067663635 0.068805133 0.073411261 0.075844644 0.076566713 0.080044559 0.081877880 0.082789952 0.085418047 0.085592330 0.090826225 0.098354004 0.099655184 0.104739140 0.109488437 0.114464889 0.117093184 0.117245319 0.118450721 0.124358885 0.126387464 0.137963983 0.139476818 0.141979080 0.146790344 0.148276875 0.151711299 0.160335881 0.164987516 0.177674641 0.178598349 0.181686039 0.185292887 0.187303345 0.202293290 0.204628852 0.215614681 0.221444662 0.227796468 0.231414324 0.244497659 0.263332927 0.272990547 0.296741506 0.326304024 0.330086801 0.339976755 0.372365233 0.435842881 0.450676679 0.480752657 0.525462646 0.584684300 0.620135081 0.628109920 0.660939466 0.701145177 0.740748798 0.750150056 0.758580909 0.772390087 0.777242314 0.793195987 0.800133632 0.809374032 0.819484398 0.823175942 0.827734156 0.840274952 0.854727770 0.864199140 0.872241902 0.881356091 0.907081702 0.911203000 0.914187113 0.925805402 0.928407956 0.936920575 0.942977775 0.967989230 0.994467758 0.996195176 1.017614636 1.059601511 1.431522448 1.522203510</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">246</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64712614" y3="1.87073822" z3="5.20656424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.8726411" y3="2.66981039" z3="4.47422652">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40324312" y3="1.99298112" z3="5.52625169">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28971652" y3="2.04165382" z3="6.08870059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88117998" y3="0.48825145" z3="4.59803576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65868346" y3="-0.28515963" z3="5.35350679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16642107" y3="0.3311593" z3="3.76741758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30285311" y3="0.27580174" z3="4.06651002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3691258" y3="-0.73174052" z3="3.61437841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47467954" y3="0.99788068" z3="3.24213682">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43916844" y3="0.42005585" z3="5.09154852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39656524" y3="0.38222388" z3="4.54205804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38359813" y3="1.39720363" z3="5.60433438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50356901" y3="-0.70974707" z3="6.12931202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51945055" y3="-1.74582313" z3="8.20805919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45138081" y3="-2.34071179" z3="8.17711638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39667106" y3="-1.38841161" z3="9.25506257">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33601038" y3="-2.68142883" z3="7.89499326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24657569" y3="-3.45490994" z3="8.68742845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40294651" y3="-2.08649563" z3="7.93429976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45273071" y3="-3.3736178" z3="6.53732125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54198286" y3="-2.60329438" z3="5.75150048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40801759" y3="-3.92948715" z3="6.50586161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29702746" y3="-4.31822853" z3="6.19388138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.54085632" y3="-4.84802377" z3="5.25292158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2116828" y3="-5.10224082" z3="6.97271847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05578953" y3="-3.62271492" z3="6.03001855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98616617" y3="-2.80511176" z3="5.28856943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40125778" y3="-3.1765472" z3="6.97743172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83515472" y3="-4.32803312" z3="5.68724075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32655858" y3="-1.63390861" z3="5.9424648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67102869" y3="-0.59074474" z3="7.26180907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86672594" y3="0.15158967" z3="7.24919007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77593611" y3="2.34725405" z3="7.68996783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48568446" y3="2.68290606" z3="6.91141293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93362556" y3="3.05701183" z3="7.72635943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30476173" y3="2.38558571" z3="8.6643505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2572363" y3="0.93913564" z3="7.39825404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10859489" y3="0.2370953" z3="7.32852818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76972548" y3="0.92106228" z3="6.41042979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27088896" y3="0.40845881" z3="8.43679671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14962156" y3="-0.67742753" z3="8.30232681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68414105" y3="0.56523343" z3="9.45825855">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89430936" y3="1.07135898" z3="8.41231915">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67552936" y3="2.1500865" z3="7.86457665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23055181" y3="0.71972638" z3="9.24143753">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6471,1.8707,5.2066;-.8726,2.6698,4.4742;.4032,1.993,5.5263;-1.2897,2.0417,6.0887;-.8812,.4883,4.598;-.6587,-.2852,5.3535;-.1664,.3312,3.7674;-2.3029,.2758,4.0665;-2.3691,-.7317,3.6144;-2.4747,.9979,3.2421;-3.4392,.4201,5.0915;-4.3966,.3822,4.5421;-3.3836,1.3972,5.6043;-3.5036,-.7097,6.1293;-2.5195,-1.7458,8.2081;-3.4514,-2.3407,8.1771;-2.3967,-1.3884,9.2551;-1.336,-2.6814,7.895;-1.2466,-3.4549,8.6874;-.4029,-2.0865,7.9343;-1.4527,-3.3736,6.5373;-1.542,-2.6033,5.7515;-2.408,-3.9295,6.5059;-.297,-4.3182,6.1939;-.5409,-4.848,5.2529;-.2117,-5.1022,6.9727;1.0558,-3.6227,6.03;.9862,-2.8051,5.2886;1.4013,-3.1765,6.9774;1.8352,-4.328,5.6872;-4.3266,-1.6339,5.9425;-2.671,-.5907,7.2618;-1.8667,.1516,7.2492;-6.7759,2.3473,7.69;-7.4857,2.6829,6.9114;-5.9336,3.057,7.7264;-7.3048,2.3856,8.6644;-6.2572,.9391,7.3983;-7.1086,.2371,7.3285;-5.7697,.9211,6.4104;-5.2709,.4085,8.4368;-5.1496,-.6774,8.3023;-5.6841,.5652,9.4583;-3.8943,1.0714,8.4123;-3.6755,2.1501,7.8646;-3.2306,.7197,9.2414;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723397411186</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002288803376 0.000639158186 0.030455212577 0.008515922075</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013989000 -0.000569152 0.000010966 0.000132274 0.000972589 0.001510809 0.001846786 0.003211358 0.004694800 0.005419591 0.005866242 0.006690961 0.008747948 0.009420925 0.010154839 0.011054459 0.011368098 0.012222487 0.014888570 0.016647880 0.017339210 0.019164143 0.020921794 0.022917942 0.023895742 0.026386528 0.028412570 0.030840282 0.038760776 0.040629691 0.042785249 0.048302385 0.048663064 0.050779711 0.051350329 0.052455871 0.055016736 0.056920319 0.057460713 0.059007022 0.059148167 0.061143189 0.063586974 0.064656864 0.067347661 0.067699270 0.068803634 0.073414315 0.075843297 0.076575513 0.080095647 0.081917907 0.082796201 0.085414614 0.085595746 0.090825918 0.098355802 0.099689870 0.104738857 0.109488966 0.114479709 0.117107631 0.117250102 0.118470678 0.124380296 0.126469275 0.137990734 0.139477655 0.141995273 0.147188181 0.148588495 0.151834315 0.160325120 0.164985907 0.177673893 0.178760664 0.181694270 0.185291490 0.187307070 0.202301027 0.204648769 0.215689224 0.221490668 0.227960030 0.231415319 0.244531102 0.263354402 0.272997694 0.296867084 0.326341560 0.330103924 0.339999378 0.372391582 0.435855246 0.450940233 0.480854124 0.525460780 0.584930542 0.620220839 0.628300992 0.660940224 0.701154339 0.740770691 0.750156817 0.758583127 0.772438112 0.777244004 0.793254829 0.800184151 0.809455290 0.819490775 0.823316557 0.827848653 0.840279717 0.854782358 0.864248224 0.872265658 0.881814687 0.907127804 0.911206687 0.914564358 0.925828708 0.928483790 0.936935307 0.943036104 0.968362476 0.994552280 0.996194486 1.017619863 1.060010709 1.431555437 1.522303521</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">247</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64365003" y3="1.84915561" z3="5.21255526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.86502486" y3="2.6514371" z3="4.48358629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4092675" y3="1.96367041" z3="5.53070474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28469728" y3="2.01803496" z3="6.09421399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88486164" y3="0.47226282" z3="4.59493061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66505965" y3="-0.30896112" z3="5.34456173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.17258634" y3="0.31613496" z3="3.76003375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30845305" y3="0.27331161" z3="4.06179671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38193502" y3="-0.73141659" z3="3.60254602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47607667" y3="1.00244285" z3="3.24230209">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44253251" y3="0.41975944" z3="5.08814621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39994124" y3="0.38647878" z3="4.53979759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38023579" y3="1.39647286" z3="5.60281766">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50697351" y3="-0.71254011" z3="6.12399104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52685594" y3="-1.75040909" z3="8.20417299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45801064" y3="-2.34681731" z3="8.16729412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41251954" y3="-1.39308613" z3="9.25039807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34077256" y3="-2.68302186" z3="7.8970">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25117499" y3="-3.45675175" z3="8.68991538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40846054" y3="-2.08536856" z3="7.93824957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45093347" y3="-3.37469962" z3="6.53800763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54711238" y3="-2.60246518" z3="5.75346905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40019483" y3="-3.9369001" z3="6.50190745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28706158" y3="-4.30884277" z3="6.19375651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52315599" y3="-4.83998711" z3="5.2527549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.19425938" y3="-5.09241859" z3="6.97203203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05788789" y3="-3.59987116" z3="6.03076851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.9819588" y3="-2.78663764" z3="5.28630384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3990533" y3="-3.14609198" z3="6.97808322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84566654" y3="-4.29801049" z3="5.69424648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32749262" y3="-1.63864698" z3="5.9333015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67559059" y3="-0.59501276" z3="7.25761483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8725427" y3="0.14888868" z3="7.24811032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77141079" y3="2.35468617" z3="7.69419156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48144888" y3="2.69272605" z3="6.91484129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9264528" y3="3.05972949" z3="7.73221673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.29889246" y3="2.39104862" z3="8.66521386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25507313" y3="0.94718329" z3="7.39963574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10846266" y3="0.24673224" z3="7.32864627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76562507" y3="0.9290438" z3="6.4132171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2723352" y3="0.41142449" z3="8.44022186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15342735" y3="-0.67742504" z3="8.30792978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68627333" y3="0.56576624" z3="9.46170828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89509779" y3="1.07145258" z3="8.41591636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67302359" y3="2.15148538" z3="7.87097643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23211446" y3="0.71650973" z3="9.24380294">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6437,1.8492,5.2126;-.865,2.6514,4.4836;.4093,1.9637,5.5307;-1.2847,2.018,6.0942;-.8849,.4723,4.5949;-.6651,-.309,5.3446;-.1726,.3161,3.76;-2.3085,.2733,4.0618;-2.3819,-.7314,3.6025;-2.4761,1.0024,3.2423;-3.4425,.4198,5.0881;-4.3999,.3865,4.5398;-3.3802,1.3965,5.6028;-3.507,-.7125,6.124;-2.5269,-1.7504,8.2042;-3.458,-2.3468,8.1673;-2.4125,-1.3931,9.2504;-1.3408,-2.683,7.897;-1.2512,-3.4568,8.6899;-.4085,-2.0854,7.9382;-1.4509,-3.3747,6.538;-1.5471,-2.6025,5.7535;-2.4002,-3.9369,6.5019;-.2871,-4.3088,6.1938;-.5232,-4.84,5.2528;-.1943,-5.0924,6.972;1.0579,-3.5999,6.0308;.982,-2.7866,5.2863;1.3991,-3.1461,6.9781;1.8457,-4.298,5.6942;-4.3275,-1.6386,5.9333;-2.6756,-.595,7.2576;-1.8725,.1489,7.2481;-6.7714,2.3547,7.6942;-7.4814,2.6927,6.9148;-5.9265,3.0597,7.7322;-7.2989,2.391,8.6652;-6.2551,.9472,7.3996;-7.1085,.2467,7.3286;-5.7656,.929,6.4132;-5.2723,.4114,8.4402;-5.1534,-.6774,8.3079;-5.6863,.5658,9.4617;-3.8951,1.0715,8.4159;-3.673,2.1515,7.871;-3.2321,.7165,9.2438;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723402770774</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002363993276 0.000532437858 0.026629700516 0.008514449145</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013977056 -0.000753332 0.000074762 0.000156189 0.000992755 0.001619686 0.001845605 0.003229387 0.004702956 0.005423664 0.005871788 0.006712665 0.008754327 0.009433972 0.010157228 0.011055213 0.011368927 0.012225049 0.014901397 0.016652913 0.017343825 0.019180175 0.020942413 0.022987388 0.023899416 0.026385502 0.028413729 0.030868498 0.038764041 0.040632949 0.042814871 0.048327765 0.048662929 0.050778773 0.051349613 0.052507197 0.055069620 0.056923908 0.057488152 0.059020320 0.059165364 0.061142022 0.063597527 0.064677832 0.067362172 0.067758355 0.068804250 0.073420241 0.075854785 0.076577973 0.080141574 0.081926042 0.082795600 0.085414154 0.085600752 0.090838210 0.098368181 0.099721649 0.104742484 0.109491568 0.114487044 0.117123508 0.117264017 0.118474443 0.124420618 0.126545573 0.138001081 0.139484304 0.142002103 0.147297169 0.148779056 0.151921975 0.160332116 0.164983416 0.177681539 0.178852088 0.181700332 0.185289721 0.187311184 0.202356999 0.204672536 0.215686983 0.221573204 0.228063988 0.231430348 0.244553425 0.263408151 0.273000930 0.296864442 0.326339386 0.330105638 0.340102252 0.372425910 0.435862949 0.450949440 0.480881251 0.525487802 0.585239317 0.620473465 0.628444356 0.660940717 0.701158864 0.740822124 0.750177958 0.758583483 0.772460044 0.777249742 0.793255529 0.800242530 0.809595390 0.819493788 0.823376531 0.827858850 0.840284332 0.854795966 0.864253960 0.872269726 0.882002398 0.907163552 0.911230981 0.914639631 0.925912036 0.928572077 0.937033521 0.943069489 0.968527892 0.994640684 0.996250547 1.017619255 1.060459962 1.431565943 1.522345872</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">248</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63196319" y3="1.82972163" z3="5.20993255">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.84694645" y3="2.63528987" z3="4.4815379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41964274" y3="1.9372974" z3="5.53160783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27285298" y3="2.00419289" z3="6.09247827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88279513" y3="0.45304569" z3="4.59479879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67232289" y3="-0.32596707" z3="5.3474534">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16874778" y3="0.29002952" z3="3.76451729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30627689" y3="0.26160575" z3="4.06050354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38561948" y3="-0.74360182" z3="3.60455503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46801365" y3="0.9892204" z3="3.23889981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44059548" y3="0.41679713" z3="5.08589927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39908868" y3="0.38680758" z3="4.53751532">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37606238" y3="1.39379122" z3="5.59719144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51118193" y3="-0.71202974" z3="6.12426848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53384936" y3="-1.75107018" z3="8.2039517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46334174" y3="-2.34896976" z3="8.1633605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42076696" y3="-1.39676777" z3="9.25294633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34447162" y3="-2.68073882" z3="7.8966406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25644353" y3="-3.45573014" z3="8.68776914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41439" y3="-2.08149652" z3="7.94303773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.44925882" y3="-3.36967822" z3="6.53641241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54768034" y3="-2.59713977" z3="5.75341145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39641185" y3="-3.93762509" z3="6.49961559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28006634" y3="-4.29643838" z3="6.19194789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51565577" y3="-4.82930466" z3="5.25091672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.18130221" y3="-5.07920469" z3="6.97014119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.06050952" y3="-3.57859048" z3="6.02654382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97712579" y3="-2.7645748" z3="5.28323854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3986332" y3="-3.1241135" z3="6.97363972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85283346" y3="-4.27138079" z3="5.68740771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33396588" y3="-1.63576142" z3="5.93374927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68220984" y3="-0.59405308" z3="7.25924152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87603131" y3="0.14599377" z3="7.24851032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.77559186" y3="2.35932332" z3="7.70632196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.4851645" y3="2.70418039" z3="6.9320797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93247418" y3="3.06722013" z3="7.7494092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30367535" y3="2.38921219" z3="8.68156818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2589766" y3="0.95379935" z3="7.40053062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11085635" y3="0.25337199" z3="7.32150458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76843331" y3="0.94571488" z3="6.41415225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27587682" y3="0.4113319" z3="8.43591197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15730374" y3="-0.6744696" z3="8.29412587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68911639" y3="0.55863685" z3="9.45823611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89734669" y3="1.07005156" z3="8.4151863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67407653" y3="2.14918937" z3="7.87029974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23550878" y3="0.71333775" z3="9.24492068">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.632,1.8297,5.2099;-.8469,2.6353,4.4815;.4196,1.9373,5.5316;-1.2729,2.0042,6.0925;-.8828,.453,4.5948;-.6723,-.326,5.3475;-.1687,.29,3.7645;-2.3063,.2616,4.0605;-2.3856,-.7436,3.6046;-2.468,.9892,3.2389;-3.4406,.4168,5.0859;-4.3991,.3868,4.5375;-3.3761,1.3938,5.5972;-3.5112,-.712,6.1243;-2.5338,-1.7511,8.204;-3.4633,-2.349,8.1634;-2.4208,-1.3968,9.2529;-1.3445,-2.6807,7.8966;-1.2564,-3.4557,8.6878;-.4144,-2.0815,7.943;-1.4493,-3.3697,6.5364;-1.5477,-2.5971,5.7534;-2.3964,-3.9376,6.4996;-.2801,-4.2964,6.1919;-.5157,-4.8293,5.2509;-.1813,-5.0792,6.9701;1.0605,-3.5786,6.0265;.9771,-2.7646,5.2832;1.3986,-3.1241,6.9736;1.8528,-4.2714,5.6874;-4.334,-1.6358,5.9337;-2.6822,-.5941,7.2592;-1.876,.146,7.2485;-6.7756,2.3593,7.7063;-7.4852,2.7042,6.9321;-5.9325,3.0672,7.7494;-7.3037,2.3892,8.6816;-6.259,.9538,7.4005;-7.1109,.2534,7.3215;-5.7684,.9457,6.4142;-5.2759,.4113,8.4359;-5.1573,-.6745,8.2941;-5.6891,.5586,9.4582;-3.8973,1.0701,8.4152;-3.6741,2.1492,7.8703;-3.2355,.7133,9.2449;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723405628649</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001997536755 0.000511642202 0.025064425317 0.008506160507</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013982606 -0.000484590 0.000050649 0.000133849 0.000992069 0.001616085 0.001849597 0.003228038 0.004716692 0.005425063 0.005877074 0.006712752 0.008763563 0.009431973 0.010157146 0.011058569 0.011374465 0.012235329 0.014910020 0.016651811 0.017343992 0.019208610 0.020958836 0.023036203 0.023906277 0.026387591 0.028415128 0.030904567 0.038771488 0.040634487 0.042820849 0.048334750 0.048668713 0.050778922 0.051350085 0.052543780 0.055110424 0.056923042 0.057504407 0.059037308 0.059187339 0.061140893 0.063601166 0.064688703 0.067371160 0.067847422 0.068807979 0.073425500 0.075874936 0.076577472 0.080166339 0.081935392 0.082795956 0.085429832 0.085605179 0.090858301 0.098371968 0.099740170 0.104745488 0.109492928 0.114503206 0.117159258 0.117275716 0.118483535 0.124430516 0.126634118 0.138016068 0.139488431 0.142002620 0.147347793 0.148981153 0.152012042 0.160344590 0.164990236 0.177696104 0.178999616 0.181701350 0.185291532 0.187315702 0.202409080 0.204681433 0.215704907 0.221633564 0.228150526 0.231479372 0.244588688 0.263456165 0.273018133 0.296882203 0.326341738 0.330131127 0.340224257 0.372452717 0.435882326 0.450980614 0.480895788 0.525556889 0.585483171 0.620626037 0.628486108 0.660942846 0.701177531 0.740835983 0.750189849 0.758584195 0.772464548 0.777250588 0.793271803 0.800289712 0.809687047 0.819528154 0.823513512 0.827887271 0.840285351 0.854841752 0.864270687 0.872271761 0.882065673 0.907163034 0.911230656 0.914726888 0.926018246 0.928649156 0.937189357 0.943083637 0.968810852 0.994671673 0.996250666 1.017633008 1.060809283 1.431667516 1.522408903</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">249</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61930496" y3="1.81444948" z3="5.20567558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.82787001" y3="2.61421178" z3="4.47084497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43414924" y3="1.9184494" z3="5.5260601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.2611793" y3="1.99699576" z3="6.08433979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8764436" y3="0.43621721" z3="4.59777903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66862462" y3="-0.34123018" z3="5.3541645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16299658" y3="0.2649651" z3="3.76662839">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30102519" y3="0.25000653" z3="4.06249026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38516716" y3="-0.7567459" z3="3.61035625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45780115" y3="0.97475746" z3="3.23719633">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43694414" y3="0.41523006" z3="5.08486954">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39290329" y3="0.38782849" z3="4.53410222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36673905" y3="1.39409387" z3="5.59521732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51307543" y3="-0.7111817" z3="6.12562764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53852659" y3="-1.75031954" z3="8.20680812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46781276" y3="-2.34884566" z3="8.16508547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42839631" y3="-1.39554914" z3="9.25447033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34848664" y3="-2.67800473" z3="7.90014332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25984352" y3="-3.45551256" z3="8.68930837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41844219" y3="-2.07769982" z3="7.94855953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45058023" y3="-3.36287512" z3="6.537278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55152534" y3="-2.587668" z3="5.75662244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39499176" y3="-3.93331989" z3="6.49757852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27769412" y3="-4.28437194" z3="6.18822153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51233187" y3="-4.81740771" z3="5.2477506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.17325188" y3="-5.06741045" z3="6.96570093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05881025" y3="-3.56066506" z3="6.01963331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97094115" y3="-2.74913811" z3="5.27443176">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39705585" y3="-3.10186718" z3="6.96477076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8528234" y3="-4.25057767" z3="5.68018849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33833635" y3="-1.63276735" z3="5.93615993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68569133" y3="-0.5932382" z3="7.2623505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.877887" y3="0.14552392" z3="7.25061467">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78331428" y3="2.36104369" z3="7.72160831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49372216" y3="2.71274376" z3="6.94895077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94098028" y3="3.06869835" z3="7.77356056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31113113" y3="2.37520078" z3="8.69333418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26242694" y3="0.96123016" z3="7.39947997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11285328" y3="0.25967978" z3="7.31275781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77006407" y3="0.9659007" z3="6.41407523">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28039925" y3="0.40884478" z3="8.43154412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16383179" y3="-0.6785254" z3="8.28226555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69240002" y3="0.54955038" z3="9.45523718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90148046" y3="1.06709803" z3="8.41168472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67831496" y3="2.14868429" z3="7.86863015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24295769" y3="0.71397379" z3="9.24373121">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6193,1.8144,5.2057;-.8279,2.6142,4.4708;.4341,1.9184,5.5261;-1.2612,1.997,6.0843;-.8764,.4362,4.5978;-.6686,-.3412,5.3542;-.163,.265,3.7666;-2.301,.25,4.0625;-2.3852,-.7567,3.6104;-2.4578,.9748,3.2372;-3.4369,.4152,5.0849;-4.3929,.3878,4.5341;-3.3667,1.3941,5.5952;-3.5131,-.7112,6.1256;-2.5385,-1.7503,8.2068;-3.4678,-2.3488,8.1651;-2.4284,-1.3955,9.2545;-1.3485,-2.678,7.9001;-1.2598,-3.4555,8.6893;-.4184,-2.0777,7.9486;-1.4506,-3.3629,6.5373;-1.5515,-2.5877,5.7566;-2.395,-3.9333,6.4976;-.2777,-4.2844,6.1882;-.5123,-4.8174,5.2478;-.1733,-5.0674,6.9657;1.0588,-3.5607,6.0196;.9709,-2.7491,5.2744;1.3971,-3.1019,6.9648;1.8528,-4.2506,5.6802;-4.3383,-1.6328,5.9362;-2.6857,-.5932,7.2624;-1.8779,.1455,7.2506;-6.7833,2.361,7.7216;-7.4937,2.7127,6.949;-5.941,3.0687,7.7736;-7.3111,2.3752,8.6933;-6.2624,.9612,7.3995;-7.1129,.2597,7.3128;-5.7701,.9659,6.4141;-5.2804,.4088,8.4315;-5.1638,-.6785,8.2823;-5.6924,.5496,9.4552;-3.9015,1.0671,8.4117;-3.6783,2.1487,7.8686;-3.243,.714,9.2437;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723406840067</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002023057342 0.000497542012 0.029087156818 0.008517480825</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013993992 -0.000397762 0.000033925 0.000123878 0.000989690 0.001648012 0.001849646 0.003228103 0.004722754 0.005429389 0.005876434 0.006717192 0.008778344 0.009431138 0.010159421 0.011067756 0.011374194 0.012240835 0.014910689 0.016651038 0.017344321 0.019220792 0.020966294 0.023063465 0.023910475 0.026386090 0.028415208 0.030926860 0.038773284 0.040634726 0.042822838 0.048334365 0.048675689 0.050778536 0.051351808 0.052564310 0.055153046 0.056921733 0.057510121 0.059052734 0.059211363 0.061139936 0.063600601 0.064692189 0.067372860 0.067895510 0.068812906 0.073428437 0.075900840 0.076577891 0.080167835 0.081946715 0.082797874 0.085448857 0.085617562 0.090870029 0.098371717 0.099755066 0.104751538 0.109493845 0.114512773 0.117200445 0.117285587 0.118495720 0.124432607 0.126704230 0.138023204 0.139488438 0.142005116 0.147377114 0.149223322 0.152086885 0.160355804 0.165018532 0.177700062 0.179102977 0.181701507 0.185294284 0.187324689 0.202425295 0.204685408 0.215734581 0.221664474 0.228190795 0.231524932 0.244617480 0.263490910 0.273024172 0.296898566 0.326342593 0.330162570 0.340377690 0.372478511 0.435897448 0.451074757 0.480899926 0.525614511 0.585647217 0.620799630 0.628505018 0.660943383 0.701210433 0.740840025 0.750193025 0.758585222 0.772469371 0.777254644 0.793271966 0.800310947 0.809792122 0.819554525 0.823621769 0.827887762 0.840285089 0.854950166 0.864287277 0.872277134 0.882078492 0.907162587 0.911242532 0.914805205 0.926145575 0.928675041 0.937266853 0.943095686 0.969112408 0.994722606 0.996261385 1.017637152 1.061124968 1.431820072 1.522445803</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">250</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.60323052" y3="1.79598233" z3="5.20093718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.80347626" y3="2.59733534" z3="4.4635284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.44847004" y3="1.89150336" z3="5.52633147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.24563069" y3="1.98829942" z3="6.07858036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87147705" y3="0.41691924" z3="4.59836733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67343307" y3="-0.35810895" z3="5.35911704">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15709279" y3="0.23587794" z3="3.77151648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29626751" y3="0.24018617" z3="4.06154419">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38696536" y3="-0.76745174" z3="3.61225342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44688891" y3="0.96389989" z3="3.23428016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43164958" y3="0.41532728" z3="5.08293931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38895503" y3="0.3913266" z3="4.53218629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3589646" y3="1.39464763" z3="5.58909935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51344422" y3="-0.70724466" z3="6.12685798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54064944" y3="-1.74540119" z3="8.20882866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46926719" y3="-2.3445161" z3="8.16714363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42827058" y3="-1.39289123" z3="9.2584374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34976228" y3="-2.67200261" z3="7.89906959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26110428" y3="-3.449876" z3="8.68714641">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42022144" y3="-2.07129998" z3="7.94853378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45215135" y3="-3.35546483" z3="6.53579187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55538481" y3="-2.57978097" z3="5.75596583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39598437" y3="-3.92802097" z3="6.49666007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27776379" y3="-4.2732822" z3="6.1860061">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51361791" y3="-4.80822793" z3="5.24639721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.16928965" y3="-5.05494166" z3="6.96414181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05592252" y3="-3.54453317" z3="6.01297528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.96298528" y3="-2.7338884" z3="5.26708992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39492451" y3="-3.08377756" z3="6.95733004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85282665" y3="-4.23130923" z3="5.67305144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33856352" y3="-1.62881948" z3="5.93698461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68931257" y3="-0.58709531" z3="7.26549974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88070588" y3="0.15048206" z3="7.25349999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79322104" y3="2.35845155" z3="7.73330555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50133279" y3="2.71643214" z3="6.96370965">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95398858" y3="3.06968756" z3="7.79637526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32558072" y3="2.36233921" z3="8.70625862">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26571195" y3="0.96338199" z3="7.39941763">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11286788" y3="0.25942374" z3="7.30089377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76944676" y3="0.98085093" z3="6.41569445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28415412" y3="0.40619828" z3="8.42857352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16694018" y3="-0.67757196" z3="8.27188047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69790501" y3="0.54006961" z3="9.45257082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90599488" y3="1.06685567" z3="8.41309347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6843248" y3="2.14795443" z3="7.87066869">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24810442" y3="0.71252998" z3="9.24735403">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.6032,1.796,5.2009;-.8035,2.5973,4.4635;.4485,1.8915,5.5263;-1.2456,1.9883,6.0786;-.8715,.4169,4.5984;-.6734,-.3581,5.3591;-.1571,.2359,3.7715;-2.2963,.2402,4.0615;-2.387,-.7675,3.6123;-2.4469,.9639,3.2343;-3.4316,.4153,5.0829;-4.389,.3913,4.5322;-3.359,1.3946,5.5891;-3.5134,-.7072,6.1269;-2.5406,-1.7454,8.2088;-3.4693,-2.3445,8.1671;-2.4283,-1.3929,9.2584;-1.3498,-2.672,7.8991;-1.2611,-3.4499,8.6871;-.4202,-2.0713,7.9485;-1.4522,-3.3555,6.5358;-1.5554,-2.5798,5.756;-2.396,-3.928,6.4967;-.2778,-4.2733,6.186;-.5136,-4.8082,5.2464;-.1693,-5.0549,6.9641;1.0559,-3.5445,6.013;.963,-2.7339,5.2671;1.3949,-3.0838,6.9573;1.8528,-4.2313,5.6731;-4.3386,-1.6288,5.937;-2.6893,-.5871,7.2655;-1.8807,.1505,7.2535;-6.7932,2.3585,7.7333;-7.5013,2.7164,6.9637;-5.954,3.0697,7.7964;-7.3256,2.3623,8.7063;-6.2657,.9634,7.3994;-7.1129,.2594,7.3009;-5.7694,.9809,6.4157;-5.2842,.4062,8.4286;-5.1669,-.6776,8.2719;-5.6979,.5401,9.4526;-3.906,1.0669,8.4131;-3.6843,2.148,7.8707;-3.2481,.7125,9.2474;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723401116308</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002063692851 0.000469660431 0.027845205069 0.008388890459</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.014015948 -0.000350302 0.000086693 0.000163764 0.000993040 0.001647821 0.001857893 0.003228659 0.004724610 0.005429353 0.005875386 0.006714228 0.008780349 0.009430483 0.010166419 0.011066836 0.011379837 0.012245863 0.014916119 0.016647213 0.017346525 0.019233482 0.020972365 0.023088973 0.023915684 0.026387180 0.028415405 0.030940080 0.038774521 0.040634636 0.042823579 0.048336772 0.048702603 0.050777858 0.051352642 0.052587495 0.055193699 0.056919495 0.057512266 0.059070408 0.059241329 0.061140058 0.063601431 0.064699482 0.067380453 0.067932376 0.068814569 0.073428189 0.075918004 0.076577768 0.080170183 0.081971015 0.082802235 0.085465832 0.085620973 0.090884681 0.098371355 0.099763318 0.104753756 0.109496162 0.114518310 0.117250359 0.117305489 0.118503686 0.124432343 0.126755471 0.138032075 0.139488844 0.142004316 0.147386528 0.149394224 0.152152800 0.160362947 0.165056213 0.177699737 0.179213960 0.181699890 0.185310004 0.187334459 0.202429848 0.204686114 0.215755661 0.221697605 0.228196722 0.231549749 0.244663437 0.263516041 0.273039504 0.296947077 0.326343051 0.330176263 0.340472598 0.372503790 0.435908149 0.451167099 0.480899932 0.525674339 0.585737539 0.620900497 0.628505533 0.660946283 0.701228979 0.740843240 0.750197625 0.758585196 0.772469506 0.777257062 0.793276859 0.800314043 0.809889404 0.819591991 0.823743433 0.827888057 0.840292486 0.855007125 0.864331306 0.872289192 0.882079339 0.907161938 0.911258401 0.914820989 0.926267141 0.928735414 0.937331151 0.943101918 0.969334540 0.994743416 0.996262855 1.017643830 1.061458095 1.432048580 1.522533162</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">251</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58721894" y3="1.78102104" z3="5.2010876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.77750356" y3="2.58029268" z3="4.4601501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.46607988" y3="1.86731455" z3="5.52680707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22973608" y3="1.9807688" z3="6.07588614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86723238" y3="0.4035287" z3="4.6011974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.6762456" y3="-0.37184679" z3="5.36362026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15436978" y3="0.21393258" z3="3.77381671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29360562" y3="0.23894777" z3="4.06333505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39194763" y3="-0.76722573" z3="3.6126418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43792412" y3="0.96498076" z3="3.23690721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42848192" y3="0.42116871" z3="5.08412205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.3841776" y3="0.40332312" z3="4.53242522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34793629" y3="1.40013047" z3="5.59284818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51501175" y3="-0.70314745" z3="6.1259984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54820753" y3="-1.74587361" z3="8.20883114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47679998" y3="-2.34515531" z3="8.16235232">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44131773" y3="-1.39422867" z3="9.25813044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35625988" y3="-2.67106006" z3="7.90194321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2661646" y3="-3.44892017" z3="8.69047705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4276563" y3="-2.06879952" z3="7.95119458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45685051" y3="-3.3555126" z3="6.53907129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.56914173" y3="-2.58120714" z3="5.75940111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39545565" y3="-3.93638043" z3="6.50294347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27531143" y3="-4.26386066" z3="6.18401552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51142164" y3="-4.80308983" z3="5.24703285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.15464509" y3="-5.04302107" z3="6.96335434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05059092" y3="-3.5237884" z3="6.00172501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.94624009" y3="-2.7168935" z3="5.25312745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38931308" y3="-3.05593235" z3="6.94157717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85092867" y3="-4.20572551" z3="5.65936748">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34023514" y3="-1.62368282" z3="5.93197118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69332926" y3="-0.5857866" z3="7.26727936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88280548" y3="0.15009087" z3="7.2569263">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79702211" y3="2.35302003" z3="7.73090558">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5083574" y3="2.70517996" z3="6.96018657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95898066" y3="3.06557249" z3="7.78861073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32622639" y3="2.35855646" z3="8.70262499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26683177" y3="0.95840207" z3="7.40252688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11286063" y3="0.25308484" z3="7.30900555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7704177" y3="0.97196192" z3="6.41914293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28463415" y3="0.40720105" z3="8.43454048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16664895" y3="-0.67945335" z3="8.28599568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69731282" y3="0.54756036" z3="9.45769539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90621022" y3="1.06735523" z3="8.41425789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68633675" y3="2.15072068" z3="7.87243388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24828865" y3="0.71693261" z3="9.24839726">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5872,1.781,5.2011;-.7775,2.5803,4.4602;.4661,1.8673,5.5268;-1.2297,1.9808,6.0759;-.8672,.4035,4.6012;-.6762,-.3718,5.3636;-.1544,.2139,3.7738;-2.2936,.2389,4.0633;-2.3919,-.7672,3.6126;-2.4379,.965,3.2369;-3.4285,.4212,5.0841;-4.3842,.4033,4.5324;-3.3479,1.4001,5.5928;-3.515,-.7031,6.126;-2.5482,-1.7459,8.2088;-3.4768,-2.3452,8.1624;-2.4413,-1.3942,9.2581;-1.3563,-2.6711,7.9019;-1.2662,-3.4489,8.6905;-.4277,-2.0688,7.9512;-1.4569,-3.3555,6.5391;-1.5691,-2.5812,5.7594;-2.3955,-3.9364,6.5029;-.2753,-4.2639,6.184;-.5114,-4.8031,5.247;-.1546,-5.043,6.9634;1.0506,-3.5238,6.0017;.9462,-2.7169,5.2531;1.3893,-3.0559,6.9416;1.8509,-4.2057,5.6594;-4.3402,-1.6237,5.932;-2.6933,-.5858,7.2673;-1.8828,.1501,7.2569;-6.797,2.353,7.7309;-7.5084,2.7052,6.9602;-5.959,3.0656,7.7886;-7.3262,2.3586,8.7026;-6.2668,.9584,7.4025;-7.1129,.2531,7.309;-5.7704,.972,6.4191;-5.2846,.4072,8.4345;-5.1666,-.6795,8.286;-5.6973,.5476,9.4577;-3.9062,1.0674,8.4143;-3.6863,2.1507,7.8724;-3.2483,.7169,9.2484;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723400545891</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001812391041 0.000407380870 0.030425825591 0.008509353724</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.014036061 -0.000354007 0.000089287 0.000158279 0.000991268 0.001648351 0.001852530 0.003224583 0.004725723 0.005429919 0.005877367 0.006714026 0.008787257 0.009430610 0.010169987 0.011067520 0.011378205 0.012248479 0.014915884 0.016646395 0.017347150 0.019230048 0.020976495 0.023096345 0.023917299 0.026383754 0.028415890 0.030946694 0.038774064 0.040635221 0.042823609 0.048336109 0.048712811 0.050778568 0.051353620 0.052603887 0.055217748 0.056917452 0.057515101 0.059077392 0.059266699 0.061139911 0.063603180 0.064697268 0.067383680 0.067943761 0.068812760 0.073428059 0.075956634 0.076576349 0.080170962 0.081974633 0.082803213 0.085473621 0.085637330 0.090874213 0.098371278 0.099766499 0.104754586 0.109499215 0.114524163 0.117276948 0.117320280 0.118500504 0.124430738 0.126780501 0.138036432 0.139488579 0.142003653 0.147393398 0.149524472 0.152181396 0.160369752 0.165101537 0.177702971 0.179239632 0.181700322 0.185313379 0.187343473 0.202438220 0.204684455 0.215772668 0.221703972 0.228200448 0.231643591 0.244670234 0.263528437 0.273040875 0.296978376 0.326342439 0.330221572 0.340491693 0.372515412 0.435907983 0.451272281 0.480900126 0.525734666 0.585756317 0.620941813 0.628508845 0.660953866 0.701232731 0.740849484 0.750199899 0.758586395 0.772471388 0.777256257 0.793280319 0.800314698 0.809912093 0.819593059 0.823833541 0.827888208 0.840312057 0.855041420 0.864332950 0.872290521 0.882086311 0.907163499 0.911331710 0.914820199 0.926379450 0.928736544 0.937418279 0.943097656 0.969462290 0.994758829 0.996262956 1.017642522 1.061529623 1.432264935 1.522679573</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">252</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.57965224" y3="1.77666231" z3="5.20491393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.766264" y3="2.5815645" z3="4.46808111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.47266349" y3="1.85627693" z3="5.53262272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22093165" y3="1.97713428" z3="6.08127569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86677995" y3="0.40299571" z3="4.59945126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67912127" y3="-0.37620223" z3="5.35880313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15519776" y3="0.21414094" z3="3.77208393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29394135" y3="0.24684638" z3="4.06230052">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39704322" y3="-0.75666274" z3="3.60670065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43677544" y3="0.97749826" z3="3.23982553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42612468" y3="0.42775943" z3="5.08629259">
                           <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>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.50680475" y3="-4.81053629" z3="5.25342321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
                        <atom elementType="C" id="a27" x3="1.04613265" y3="-3.51141714" z3="5.99405446">
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                        </atom>
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                        </atom>
                        <atom elementType="H" id="a30" x3="1.85218349" y3="-4.18600106" z3="5.65086979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34143763" y3="-1.61950842" z3="5.92438202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69445102" y3="-0.58892931" z3="7.26506316">
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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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                           <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>
                        <atom elementType="H" id="a42" x3="-5.16129491" y3="-0.67364345" z3="8.31132614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68617355" y3="2.15423656" z3="7.87289599">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24021982" y3="0.72120782" z3="9.24831283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5797,1.7767,5.2049;-.7663,2.5816,4.4681;.4727,1.8563,5.5326;-1.2209,1.9771,6.0813;-.8668,.403,4.5995;-.6791,-.3762,5.3588;-.1552,.2141,3.7721;-2.2939,.2468,4.0623;-2.397,-.7567,3.6067;-2.4368,.9775,3.2398;-3.4261,.4278,5.0863;-4.384,.4158,4.5362;-3.3437,1.4037,5.5978;-3.5155,-.7006,6.1236;-2.555,-1.751,8.2052;-3.4837,-2.3492,8.1518;-2.4524,-1.4029,9.2576;-1.3617,-2.6769,7.9026;-1.2728,-3.4514,8.6938;-.4336,-2.0738,7.9512;-1.4605,-3.3662,6.5419;-1.5836,-2.5946,5.7606;-2.3938,-3.9563,6.5107;-.2719,-4.2644,6.1868;-.5068,-4.8105,5.2534;-.1403,-5.0385,6.9693;1.0461,-3.5114,5.9941;.9299,-2.7083,5.243;1.3874,-3.0369,6.931;1.8522,-4.186,5.6509;-4.3414,-1.6195,5.9244;-2.6945,-.5889,7.2651;-1.8832,.146,7.2589;-6.7948,2.3491,7.716;-7.5099,2.6887,6.9445;-5.957,3.0633,7.7582;-7.3198,2.3723,8.6923;-6.2664,.9486,7.4085;-7.1127,.2417,7.3277;-5.7739,.9453,6.4232;-5.2813,.4129,8.4459;-5.1613,-.6736,8.3113;-5.6939,.5659,9.4678;-3.9046,1.0748,8.4189;-3.6862,2.1542,7.8729;-3.2402,.7212,9.2483;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723400355348</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001866601856 0.000426819416 0.036244312902 0.008498708799</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.014051930 -0.000092388 0.000041079 0.000107654 0.001006237 0.001650567 0.001854083 0.003223443 0.004730270 0.005430352 0.005881226 0.006708494 0.008788063 0.009431289 0.010178211 0.011068149 0.011381417 0.012248673 0.014922002 0.016651136 0.017348633 0.019227297 0.020976952 0.023101660 0.023917537 0.026383341 0.028416376 0.030950464 0.038772981 0.040636706 0.042831095 0.048336882 0.048745365 0.050777631 0.051355764 0.052619192 0.055250173 0.056921386 0.057514627 0.059082395 0.059304527 0.061150041 0.063602419 0.064697115 0.067391855 0.067954436 0.068807908 0.073427353 0.075967814 0.076576357 0.080174277 0.081978734 0.082804556 0.085496016 0.085625131 0.090864898 0.098371834 0.099770032 0.104754924 0.109500774 0.114529555 0.117282839 0.117348357 0.118494816 0.124430004 0.126802437 0.138043838 0.139487950 0.142003002 0.147393177 0.149607477 0.152220367 0.160361829 0.165144943 0.177702248 0.179260167 0.181697720 0.185346935 0.187363022 0.202436458 0.204686798 0.215782221 0.221714685 0.228213349 0.231640143 0.244696529 0.263564484 0.273041265 0.296987469 0.326339909 0.330223825 0.340528645 0.372518948 0.435915827 0.451339507 0.480908144 0.525785777 0.585804718 0.621007649 0.628509309 0.660982349 0.701241116 0.740848427 0.750203554 0.758586159 0.772478471 0.777261944 0.793308675 0.800315093 0.809980153 0.819635243 0.823930413 0.827887044 0.840339247 0.855070644 0.864346297 0.872290920 0.882087107 0.907163254 0.911359809 0.914825908 0.926453719 0.928772613 0.937432507 0.943085992 0.969618639 0.994760212 0.996263299 1.017645905 1.061670072 1.432497510 1.522737565</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">253</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58611635" y3="1.786175" z3="5.21159485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.77429884" y3="2.59297279" z3="4.4782162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.46745598" y3="1.8658538" z3="5.53761726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22721599" y3="1.98036526" z3="6.08852509">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8711954" y3="0.41498297" z3="4.59984431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68177706" y3="-0.36784623" z3="5.35484873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16049656" y3="0.23083" z3="3.76962594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29861809" y3="0.25903711" z3="4.0633732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40012183" y3="-0.74180385" z3="3.60186083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44383937" y3="0.99477333" z3="3.24548181">
                           <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">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.45539193" y3="-1.40535173" z3="9.25389563">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46145657" y3="-3.37196291" z3="6.54304809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.58531271" y3="-2.60252629" z3="5.76091562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.50836379" y3="-4.81788657" z3="5.25498044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.14124952" y3="-5.0429368" z3="6.97071912">
                           <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="a30" x3="1.84872637" y3="-4.19462103" z3="5.65078677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33929161" y3="-1.62082684" z3="5.9198455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69236227" y3="-0.59226233" z3="7.26312666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88182817" y3="0.14347517" z3="7.25887795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50404974" y3="2.67045939" z3="6.91794031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94750525" y3="3.05795141" z3="7.72194059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30843303" y3="2.38554982" z3="8.67092186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26179347" y3="0.93759345" z3="7.41143998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11006811" y3="0.23106597" z3="7.34651956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77176789" y3="0.91480969" z3="6.4246614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27601674" y3="0.41746726" z3="8.45650579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15344968" y3="-0.67253843" z3="8.33889734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68862389" y3="0.58446868" z3="9.47633693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89930062" y3="1.07841227" z3="8.42300265">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6814233" y3="2.15828127" z3="7.875674">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23165219" y3="0.72575996" z3="9.24860961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5861,1.7862,5.2116;-.7743,2.593,4.4782;.4675,1.8659,5.5376;-1.2272,1.9804,6.0885;-.8712,.415,4.5998;-.6818,-.3678,5.3548;-.1605,.2308,3.7696;-2.2986,.259,4.0634;-2.4001,-.7418,3.6019;-2.4438,.9948,3.2455;-3.4298,.4322,5.0891;-4.3871,.42,4.5398;-3.3474,1.4069,5.6049;-3.5152,-.7009,6.1221;-2.555,-1.7543,8.203;-3.4842,-2.3519,8.1479;-2.4554,-1.4054,9.2539;-1.3623,-2.6808,7.9027;-1.2724,-3.455,8.6951;-.4345,-2.0778,7.9502;-1.4615,-3.372,6.543;-1.5853,-2.6025,5.7609;-2.3939,-3.9631,6.5145;-.2732,-4.2703,6.1873;-.5084,-4.8179,5.255;-.1412,-5.0429,6.9707;1.0439,-3.5187,5.9942;.9281,-2.7172,5.2423;1.3826,-3.0428,6.9296;1.8487,-4.1946,5.6508;-4.3393,-1.6208,5.9198;-2.6924,-.5923,7.2631;-1.8818,.1435,7.2589;-6.7867,2.3446,7.6953;-7.504,2.6705,6.9179;-5.9475,3.058,7.7219;-7.3084,2.3855,8.6709;-6.2618,.9376,7.4114;-7.1101,.2311,7.3465;-5.7718,.9148,6.4247;-5.276,.4175,8.4565;-5.1534,-.6725,8.3389;-5.6886,.5845,9.4763;-3.8993,1.0784,8.423;-3.6814,2.1583,7.8757;-3.2317,.7258,9.2486;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723401354787</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001580217217 0.000370294975 0.029218715382 0.008522952100</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013818344 -0.000365898 0.000067795 0.000162908 0.000979870 0.001481586 0.001811657 0.003090072 0.004641998 0.005428494 0.005835199 0.006702485 0.008692881 0.009432109 0.010167741 0.011028164 0.011389227 0.012249972 0.014923732 0.016650023 0.017343213 0.019191871 0.020973683 0.023101596 0.023874850 0.026381755 0.028412032 0.030957430 0.038770437 0.040639433 0.042834203 0.048277880 0.048747485 0.050771415 0.051363352 0.052651274 0.055274534 0.056928335 0.057512421 0.059093553 0.059349708 0.061135667 0.063603248 0.064693607 0.067393709 0.067946499 0.068771576 0.073426434 0.075974247 0.076583221 0.080184384 0.081981191 0.082814821 0.085521033 0.085596470 0.090782763 0.098376150 0.099767205 0.104747442 0.109500602 0.114529051 0.117270451 0.117366205 0.118427732 0.124417408 0.126817136 0.137978810 0.139487504 0.141999374 0.147380489 0.149456564 0.152268091 0.160310398 0.165180616 0.177701883 0.179253953 0.181693604 0.185391610 0.187391533 0.202443392 0.204693598 0.215748369 0.221725813 0.228213490 0.231637419 0.244699571 0.263596685 0.273006979 0.296952154 0.326336361 0.330222234 0.340568847 0.372518673 0.435920544 0.451395139 0.480927447 0.525834690 0.585832168 0.620813872 0.628495998 0.661022372 0.701237538 0.740786185 0.750209792 0.758587391 0.772497021 0.777261279 0.793354586 0.800316247 0.810014471 0.819605889 0.823994007 0.827885068 0.840389567 0.855092710 0.864323595 0.872295874 0.882105984 0.907150531 0.911416631 0.914796093 0.926555427 0.928718268 0.937417372 0.943024327 0.969686928 0.994685643 0.996204998 1.017628539 1.061225327 1.432663577 1.522803569</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">254</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58863058" y3="1.79078804" z3="5.20169752">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.78043102" y3="2.5935785" z3="4.46470953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.46497988" y3="1.87502766" z3="5.5256075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22862575" y3="1.98789546" z3="6.07906852">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87128008" y3="0.41574174" z3="4.59719678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67924706" y3="-0.362755" z3="5.35617518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16063923" y3="0.22904422" z3="3.76785377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29883862" y3="0.25399201" z3="4.06264154">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39858777" y3="-0.74955681" z3="3.60683026">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4459169" y3="0.98466137" z3="3.24095488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42962137" y3="0.42978036" z3="5.08853831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38776455" y3="0.41548474" z3="4.54018449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34820781" y3="1.40548019" z3="5.60161781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5129737" y3="-0.70091548" z3="6.12403701">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54784963" y3="-1.74889619" z3="8.20525654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47668947" y3="-2.34760612" z3="8.15631948">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44232474" y3="-1.39890072" z3="9.25548404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35581776" y3="-2.67458138" z3="7.89955992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26466058" y3="-3.45034666" z3="8.69010126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42759789" y3="-2.07175299" z3="7.94658741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45735262" y3="-3.36278851" z3="6.53839138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.57096894" y3="-2.59112295" z3="5.75682662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39582943" y3="-3.94475145" z3="6.50584609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27641604" y3="-4.27215622" z3="6.18637417">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51138238" y3="-4.81391519" z3="5.25083793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.15725752" y3="-5.04890296" z3="6.96786278">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05018019" y3="-3.53361777" z3="6.00378713">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.94812975" y3="-2.72954336" z3="5.25232307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38706643" y3="-3.06286776" z3="6.94300161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85093937" y3="-4.21686211" z3="5.66586711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33469803" y3="-1.62329822" z3="5.92335092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69108156" y3="-0.58779212" z3="7.26526021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88357347" y3="0.15131293" z3="7.26006687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78957008" y3="2.34843866" z3="7.70905442">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50102568" y3="2.68763245" z3="6.93261047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94867607" y3="3.05870253" z3="7.75115931">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31757245" y3="2.37738659" z3="8.6818045">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26632762" y3="0.94474973" z3="7.40830203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11565163" y3="0.24081961" z3="7.33141727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77384174" y3="0.9343061" z3="6.42303126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28309741" y3="0.41008802" z3="8.44796817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16193152" y3="-0.67782019" z3="8.31472133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69723041" y3="0.56382707" z3="9.46893261">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90619866" y3="1.07184543" z3="8.42416565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68707184" y3="2.15401522" z3="7.88239503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24280481" y3="0.71660778" z3="9.25210858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5886,1.7908,5.2017;-.7804,2.5936,4.4647;.465,1.875,5.5256;-1.2286,1.9879,6.0791;-.8713,.4157,4.5972;-.6792,-.3628,5.3562;-.1606,.229,3.7679;-2.2988,.254,4.0626;-2.3986,-.7496,3.6068;-2.4459,.9847,3.241;-3.4296,.4298,5.0885;-4.3878,.4155,4.5402;-3.3482,1.4055,5.6016;-3.513,-.7009,6.124;-2.5478,-1.7489,8.2053;-3.4767,-2.3476,8.1563;-2.4423,-1.3989,9.2555;-1.3558,-2.6746,7.8996;-1.2647,-3.4503,8.6901;-.4276,-2.0718,7.9466;-1.4574,-3.3628,6.5384;-1.571,-2.5911,5.7568;-2.3958,-3.9448,6.5058;-.2764,-4.2722,6.1864;-.5114,-4.8139,5.2508;-.1573,-5.0489,6.9679;1.0502,-3.5336,6.0038;.9481,-2.7295,5.2523;1.3871,-3.0629,6.943;1.8509,-4.2169,5.6659;-4.3347,-1.6233,5.9234;-2.6911,-.5878,7.2653;-1.8836,.1513,7.2601;-6.7896,2.3484,7.7091;-7.501,2.6876,6.9326;-5.9487,3.0587,7.7512;-7.3176,2.3774,8.6818;-6.2663,.9447,7.4083;-7.1157,.2408,7.3314;-5.7738,.9343,6.423;-5.2831,.4101,8.448;-5.1619,-.6778,8.3147;-5.6972,.5638,9.4689;-3.9062,1.0718,8.4242;-3.6871,2.154,7.8824;-3.2428,.7166,9.2521;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723410533147</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000838158530 0.000195357675 0.026636575516 0.008466679266</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013803901 -0.000157808 0.000170266 0.000197258 0.000944150 0.001508362 0.001807362 0.003095869 0.004638961 0.005426770 0.005840921 0.006675457 0.008698579 0.009431674 0.010159914 0.011025620 0.011361926 0.012248732 0.014927726 0.016627147 0.017345255 0.019193077 0.020972257 0.023100107 0.023867160 0.026391713 0.028411612 0.030988298 0.038770965 0.040638823 0.042841543 0.048285667 0.048767332 0.050780833 0.051364472 0.052675618 0.055309842 0.056938073 0.057511248 0.059113820 0.059380785 0.061178168 0.063605906 0.064693072 0.067394629 0.067966566 0.068775510 0.073428990 0.076009622 0.076613437 0.080237229 0.081985976 0.082825831 0.085581900 0.085648727 0.090820898 0.098375435 0.099775538 0.104747522 0.109500419 0.114528665 0.117269163 0.117369043 0.118425187 0.124428670 0.126828385 0.137975722 0.139487969 0.141999493 0.147381663 0.149562104 0.152312718 0.160315956 0.165234037 0.177706283 0.179272998 0.181701769 0.185471970 0.187432408 0.202469626 0.204735048 0.215757539 0.221749360 0.228232302 0.231707449 0.244741603 0.263648366 0.273004592 0.297047006 0.326346227 0.330227498 0.340640847 0.372518712 0.435920866 0.451485082 0.480982690 0.525867389 0.585971159 0.620916970 0.628527769 0.661093019 0.701237628 0.740855452 0.750227189 0.758600952 0.772504846 0.777270804 0.793519729 0.800333941 0.810111310 0.819642022 0.824006933 0.827968057 0.840398993 0.855103628 0.864324343 0.872305655 0.882159917 0.907157401 0.911526542 0.914913002 0.926967977 0.928732051 0.937421279 0.943121218 0.969748788 0.994685185 0.996352815 1.017662345 1.061323851 1.432795515 1.522834349</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">255</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59322428" y3="1.80650925" z3="5.20323336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.78927617" y3="2.61027338" z3="4.46793639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.45984255" y3="1.89450388" z3="5.5266197">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23285214" y3="2.00042807" z3="6.08205934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87079407" y3="0.43156195" z3="4.59647845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67398628" y3="-0.34751629" z3="5.35394823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16062348" y3="0.24999876" z3="3.76614389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29841162" y3="0.26489659" z3="4.06360788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39509451" y3="-0.73853662" z3="3.60687714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44930904" y3="0.99562435" z3="3.24288247">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42859988" y3="0.43517534" z3="5.09154385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38764831" y3="0.4193946" z3="4.54407379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35011138" y3="1.41005478" z3="5.6060836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5083121" y3="-0.69771924" z3="6.12519069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5413401" y3="-1.74507147" z3="8.20593588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47140544" y3="-2.34214696" z3="8.16086351">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43087115" y3="-1.39465722" z3="9.25631188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35225293" y3="-2.67448181" z3="7.89810177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26156523" y3="-3.44845555" z3="8.68996173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42199413" y3="-2.07411123" z3="7.94133337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45989698" y3="-3.36539196" z3="6.53884859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.57020201" y3="-2.5940803" z3="5.7554063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.402309" y3="-3.94063995" z3="6.50810753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28542294" y3="-4.28375819" z3="6.18786331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.524717" y3="-4.82464566" z3="5.2526788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.17140032" y3="-5.06084006" z3="6.97027094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04703383" y3="-3.55473136" z3="6.00358745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95002505" y3="-2.75059043" z3="5.25072168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38888852" y3="-3.08507658" z3="6.942942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84350895" y3="-4.24349869" z3="5.66752832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3282871" y3="-1.62153637" z3="5.92357942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68609926" y3="-0.58430222" z3="7.26534036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88060997" y3="0.1571775" z3="7.26114267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78948954" y3="2.33905844" z3="7.69424396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50024848" y3="2.66871492" z3="6.91411075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94875013" y3="3.04984899" z3="7.72805878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31807908" y3="2.38045642" z3="8.66716832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26552765" y3="0.93188401" z3="7.41028587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11475967" y3="0.22659621" z3="7.34338287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77541517" y3="0.90889423" z3="6.42429885">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28004206" y3="0.4103303" z3="8.45442311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15526158" y3="-0.67744362" z3="8.33035111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69498751" y3="0.57189875" z3="9.4738071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90569268" y3="1.07658036" z3="8.42637974">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69001503" y3="2.15740491" z3="7.88212281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23838229" y3="0.72242201" z3="9.25205066">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5932,1.8065,5.2032;-.7893,2.6103,4.4679;.4598,1.8945,5.5266;-1.2329,2.0004,6.0821;-.8708,.4316,4.5965;-.674,-.3475,5.3539;-.1606,.25,3.7661;-2.2984,.2649,4.0636;-2.3951,-.7385,3.6069;-2.4493,.9956,3.2429;-3.4286,.4352,5.0915;-4.3876,.4194,4.5441;-3.3501,1.4101,5.6061;-3.5083,-.6977,6.1252;-2.5413,-1.7451,8.2059;-3.4714,-2.3421,8.1609;-2.4309,-1.3947,9.2563;-1.3523,-2.6745,7.8981;-1.2616,-3.4485,8.69;-.422,-2.0741,7.9413;-1.4599,-3.3654,6.5388;-1.5702,-2.5941,5.7554;-2.4023,-3.9406,6.5081;-.2854,-4.2838,6.1879;-.5247,-4.8246,5.2527;-.1714,-5.0608,6.9703;1.047,-3.5547,6.0036;.95,-2.7506,5.2507;1.3889,-3.0851,6.9429;1.8435,-4.2435,5.6675;-4.3283,-1.6215,5.9236;-2.6861,-.5843,7.2653;-1.8806,.1572,7.2611;-6.7895,2.3391,7.6942;-7.5002,2.6687,6.9141;-5.9488,3.0498,7.7281;-7.3181,2.3805,8.6672;-6.2655,.9319,7.4103;-7.1148,.2266,7.3434;-5.7754,.9089,6.4243;-5.28,.4103,8.4544;-5.1553,-.6774,8.3304;-5.695,.5719,9.4738;-3.9057,1.0766,8.4264;-3.69,2.1574,7.8821;-3.2384,.7224,9.2521;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723408457854</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000933706520 0.000273477021 0.032945193372 0.008495129724</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013766297 -0.000231053 0.000098679 0.000195564 0.000975361 0.001474091 0.001762843 0.003006371 0.004570639 0.005443328 0.005852697 0.006633392 0.008676436 0.009422514 0.010151772 0.011020211 0.011367810 0.012249548 0.014931696 0.016526591 0.017344510 0.019099709 0.020975096 0.023099702 0.023841568 0.026384585 0.028408689 0.030977028 0.038751112 0.040644290 0.042853144 0.048261849 0.048809056 0.050751309 0.051382891 0.052686796 0.055317876 0.056963962 0.057509787 0.059133015 0.059436407 0.061202959 0.063607876 0.064693261 0.067408749 0.067978482 0.068765318 0.073427766 0.076013875 0.076631964 0.080294390 0.081983542 0.082865081 0.085511696 0.085758874 0.090820916 0.098390955 0.099780169 0.104747637 0.109501888 0.114537850 0.117254568 0.117399818 0.118410533 0.124442647 0.126839180 0.137960775 0.139488294 0.142006770 0.147400207 0.149470162 0.152503127 0.160294177 0.165238842 0.177706639 0.179300353 0.181704581 0.185556013 0.187457460 0.202506866 0.204815002 0.215787343 0.221769157 0.228315674 0.231768181 0.244749602 0.263675695 0.273001996 0.297051794 0.326370657 0.330248229 0.340689439 0.372519961 0.435935795 0.451514161 0.481013161 0.525907921 0.586016232 0.620959131 0.628535923 0.661130747 0.701236631 0.740931831 0.750229892 0.758592748 0.772587859 0.777279743 0.793592968 0.800345751 0.810131480 0.819669968 0.824138095 0.828062065 0.840523193 0.855120352 0.864322697 0.872421057 0.882187062 0.907161384 0.911542467 0.915016048 0.927097340 0.928753082 0.937439552 0.943164214 0.969795109 0.994669636 0.996402903 1.017628589 1.061334032 1.432849993 1.522844115</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">256</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59636434" y3="1.81855525" z3="5.19509909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.79499244" y3="2.6159498" z3="4.4539549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.45738497" y3="1.9122057" z3="5.51661932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23638161" y3="2.01540302" z3="6.07228314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86973287" y3="0.43819664" z3="4.59869132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67149451" y3="-0.33466124" z3="5.36149126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15893106" y3="0.25210389" z3="3.76902355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29612396" y3="0.26357607" z3="4.06622995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38885374" y3="-0.74208135" z3="3.61314312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45001729" y3="0.99134715" z3="3.24237031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.4275636" y3="0.43422277" z3="5.09192259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38532469" y3="0.41407681" z3="4.54387996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35042148" y3="1.41111246" z3="5.60405989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50502152" y3="-0.69540277" z3="6.12874632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5315353" y3="-1.73667512" z3="8.20976814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46208121" y3="-2.33355422" z3="8.17269047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41443323" y3="-1.38363178" z3="9.25756679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34560844" y3="-2.66749103" z3="7.89540088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25395666" y3="-3.44381703" z3="8.68519496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41422848" y3="-2.06945908" z3="7.93742659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45839509" y3="-3.35517506" z3="6.53491724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55625448" y3="-2.58218644" z3="5.7521107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40761128" y3="-3.91832242" z3="6.50074107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29457891" y3="-4.28769413" z3="6.18584079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53767143" y3="-4.82393864" z3="5.24873567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.19508121" y3="-5.06745402" z3="6.96689354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04753894" y3="-3.57645053" z3="6.01032074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.96706645" y3="-2.77072889" z3="5.25842935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38848351" y3="-3.11271081" z3="6.95127777">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83617031" y3="-4.27644388" z3="5.67563001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32341381" y3="-1.62126635" z3="5.93061372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68197109" y3="-0.5772946" z3="7.26853038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87842503" y3="0.16588902" z3="7.26202372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79343595" y3="2.33513408" z3="7.70094207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50096522" y3="2.67029636" z3="6.91887046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95308351" y3="3.04610941" z3="7.74501602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32647357" y3="2.36776198" z3="8.6702767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26836285" y3="0.93081104" z3="7.4070189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11681608" y3="0.22485863" z3="7.33458798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77679638" y3="0.91491636" z3="6.42118168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28288559" y3="0.40295834" z3="8.44834859">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15674317" y3="-0.68453402" z3="8.31546781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69882567" y3="0.55738603" z3="9.46883591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90929841" y3="1.07222388" z3="8.4258032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69528454" y3="2.15631792" z3="7.88534156">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24517331" y3="0.72001701" z3="9.2545701">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5964,1.8186,5.1951;-.795,2.6159,4.454;.4574,1.9122,5.5166;-1.2364,2.0154,6.0723;-.8697,.4382,4.5987;-.6715,-.3347,5.3615;-.1589,.2521,3.769;-2.2961,.2636,4.0662;-2.3889,-.7421,3.6131;-2.45,.9913,3.2424;-3.4276,.4342,5.0919;-4.3853,.4141,4.5439;-3.3504,1.4111,5.6041;-3.505,-.6954,6.1287;-2.5315,-1.7367,8.2098;-3.4621,-2.3336,8.1727;-2.4144,-1.3836,9.2576;-1.3456,-2.6675,7.8954;-1.254,-3.4438,8.6852;-.4142,-2.0695,7.9374;-1.4584,-3.3552,6.5349;-1.5563,-2.5822,5.7521;-2.4076,-3.9183,6.5007;-.2946,-4.2877,6.1858;-.5377,-4.8239,5.2487;-.1951,-5.0675,6.9669;1.0475,-3.5765,6.0103;.9671,-2.7707,5.2584;1.3885,-3.1127,6.9513;1.8362,-4.2764,5.6756;-4.3234,-1.6213,5.9306;-2.682,-.5773,7.2685;-1.8784,.1659,7.262;-6.7934,2.3351,7.7009;-7.501,2.6703,6.9189;-5.9531,3.0461,7.745;-7.3265,2.3678,8.6703;-6.2684,.9308,7.407;-7.1168,.2249,7.3346;-5.7768,.9149,6.4212;-5.2829,.403,8.4483;-5.1567,-.6845,8.3155;-5.6988,.5574,9.4688;-3.9093,1.0722,8.4258;-3.6953,2.1563,7.8853;-3.2452,.72,9.2546;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723407110216</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001246201463 0.000355576470 0.026446556146 0.008507157977</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013761815 -0.000144817 0.000082810 0.000218636 0.000981360 0.001479109 0.001779693 0.003020117 0.004572021 0.005454914 0.005866234 0.006636696 0.008676485 0.009422598 0.010155424 0.011018405 0.011377185 0.012249959 0.014932572 0.016525554 0.017344438 0.019100682 0.020972401 0.023099768 0.023841045 0.026390685 0.028408716 0.030977509 0.038751861 0.040645751 0.042860498 0.048274863 0.048840711 0.050751846 0.051396730 0.052687563 0.055324199 0.056971970 0.057512022 0.059133584 0.059462030 0.061207999 0.063611169 0.064693092 0.067417019 0.068010531 0.068776274 0.073431234 0.076016440 0.076634197 0.080308097 0.081985237 0.082898026 0.085518262 0.085768738 0.090826597 0.098408754 0.099779991 0.104761032 0.109506233 0.114552783 0.117253222 0.117416690 0.118420089 0.124446148 0.126846380 0.137957500 0.139488679 0.142009612 0.147409867 0.149466765 0.152518254 0.160301593 0.165249268 0.177707101 0.179314538 0.181704650 0.185566658 0.187472555 0.202508268 0.204831841 0.215791647 0.221770902 0.228328865 0.231776964 0.244752073 0.263693914 0.273004712 0.297070962 0.326375980 0.330251243 0.340736344 0.372524458 0.435939511 0.451533312 0.481015614 0.525933680 0.586015992 0.621031185 0.628535982 0.661145617 0.701237823 0.740933583 0.750231656 0.758595744 0.772695181 0.777281777 0.793613998 0.800345824 0.810132746 0.819674589 0.824227884 0.828085656 0.840637140 0.855143257 0.864325664 0.872523151 0.882187807 0.907167080 0.911616031 0.915045998 0.927113890 0.928776024 0.937480876 0.943176783 0.969835863 0.994669706 0.996414254 1.017633821 1.061423593 1.432908186 1.522849434</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">257</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59532301" y3="1.81697222" z3="5.19286912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.79497865" y3="2.61231942" z3="4.44921724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.45706475" y3="1.91302503" z3="5.51622228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23610913" y3="2.01655343" z3="6.06942152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86572365" y3="0.43518025" z3="4.59931228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.6653759" y3="-0.33539588" z3="5.36481554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15428826" y3="0.24857974" z3="3.77138177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29226321" y3="0.25715439" z3="4.06645115">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38380115" y3="-0.75115827" z3="3.61955834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44511092" y3="0.97866474" z3="3.23813551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42466627" y3="0.4321792" z3="5.09174727">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38295014" y3="0.40870886" z3="4.54330321">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35010663" y3="1.4107917" z3="5.59993806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.4997051" y3="-0.69347805" z3="6.1331842">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52143812" y3="-1.72511844" z3="8.21609231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45215543" y3="-2.32237914" z3="8.18893317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.3940264" y3="-1.37035413" z3="9.26286106">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33823839" y3="-2.65692714" z3="7.89314975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24443177" y3="-3.43502513" z3="8.68084103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40508334" y3="-2.06074318" z3="7.93157028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45893815" y3="-3.34119486" z3="6.53146753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54789521" y3="-2.56542452" z3="5.74954937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41529926" y3="-3.89187586" z3="6.49520614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.3059592" y3="-4.286545" z3="6.18074246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55301834" y3="-4.81393672" z3="5.23963943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.21655249" y3="-5.07222275" z3="6.95783649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0456143" y3="-3.59087771" z3="6.01095756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97470249" y3="-2.7799563" z3="5.26210135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39216984" y3="-3.13537954" z3="6.95623711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82718699" y3="-4.2977035" z3="5.67834492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31414473" y3="-1.6233585" z3="5.93780091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68004404" y3="-0.56693068" z3="7.27408415">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87873196" y3="0.17910229" z3="7.26420168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80328383" y3="2.32990801" z3="7.70946294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50463431" y3="2.67311944" z3="6.92703271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96545062" y3="3.04277825" z3="7.76818396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34465609" y3="2.34986224" z3="8.67618432">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.27011818" y3="0.93078632" z3="7.4028745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11491182" y3="0.22194071" z3="7.31903422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77488768" y3="0.92885922" z3="6.41922893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28570617" y3="0.39699549" z3="8.4417671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15814976" y3="-0.68854041" z3="8.30044242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.7033772" y3="0.54220914" z3="9.46244042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91363915" y3="1.07045146" z3="8.42326422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.70246697" y3="2.15531592" z3="7.88327697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2530665" y3="0.72352447" z3="9.25752136">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5953,1.817,5.1929;-.795,2.6123,4.4492;.4571,1.913,5.5162;-1.2361,2.0166,6.0694;-.8657,.4352,4.5993;-.6654,-.3354,5.3648;-.1543,.2486,3.7714;-2.2923,.2572,4.0665;-2.3838,-.7512,3.6196;-2.4451,.9787,3.2381;-3.4247,.4322,5.0917;-4.383,.4087,4.5433;-3.3501,1.4108,5.5999;-3.4997,-.6935,6.1332;-2.5214,-1.7251,8.2161;-3.4522,-2.3224,8.1889;-2.394,-1.3704,9.2629;-1.3382,-2.6569,7.8931;-1.2444,-3.435,8.6808;-.4051,-2.0607,7.9316;-1.4589,-3.3412,6.5315;-1.5479,-2.5654,5.7495;-2.4153,-3.8919,6.4952;-.306,-4.2865,6.1807;-.553,-4.8139,5.2396;-.2166,-5.0722,6.9578;1.0456,-3.5909,6.011;.9747,-2.78,5.2621;1.3922,-3.1354,6.9562;1.8272,-4.2977,5.6783;-4.3141,-1.6234,5.9378;-2.68,-.5669,7.2741;-1.8787,.1791,7.2642;-6.8033,2.3299,7.7095;-7.5046,2.6731,6.927;-5.9655,3.0428,7.7682;-7.3447,2.3499,8.6762;-6.2701,.9308,7.4029;-7.1149,.2219,7.319;-5.7749,.9289,6.4192;-5.2857,.397,8.4418;-5.1581,-.6885,8.3004;-5.7034,.5422,9.4624;-3.9136,1.0705,8.4233;-3.7025,2.1553,7.8833;-3.2531,.7235,9.2575;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723403186443</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001526341848 0.000387945859 0.028897872242 0.008577386220</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013759898 -0.000156146 0.000079372 0.000214679 0.001029421 0.001486847 0.001770020 0.003023512 0.004572886 0.005482384 0.005887686 0.006642358 0.008676833 0.009422445 0.010150642 0.011017147 0.011387591 0.012252593 0.014933191 0.016526357 0.017344023 0.019102830 0.020980829 0.023099949 0.023841674 0.026397028 0.028407713 0.030977981 0.038753484 0.040647492 0.042867747 0.048281813 0.048864434 0.050752535 0.051415132 0.052687623 0.055332767 0.056985573 0.057513199 0.059134529 0.059480127 0.061216075 0.063619762 0.064692977 0.067424877 0.068044235 0.068790866 0.073437428 0.076023240 0.076637464 0.080365434 0.081985461 0.082952107 0.085524192 0.085790525 0.090826627 0.098460963 0.099780805 0.104793591 0.109514513 0.114566404 0.117261117 0.117430485 0.118420166 0.124448281 0.126852213 0.137967740 0.139489174 0.142008751 0.147423429 0.149475976 0.152535193 0.160305951 0.165265846 0.177712941 0.179331998 0.181703755 0.185596136 0.187498240 0.202511317 0.204834551 0.215794191 0.221771676 0.228342060 0.231777111 0.244771878 0.263721813 0.273004354 0.297080281 0.326379973 0.330270101 0.340816407 0.372524278 0.435941702 0.451582317 0.481027556 0.525959768 0.586018084 0.621060156 0.628540675 0.661189143 0.701238349 0.740939201 0.750235609 0.758635220 0.772842111 0.777284622 0.793619982 0.800351104 0.810143309 0.819675598 0.824284873 0.828092742 0.840761762 0.855168711 0.864336296 0.872628637 0.882204969 0.907171104 0.911783784 0.915080118 0.927187700 0.928783497 0.937479445 0.943188933 0.969859264 0.994680748 0.996429619 1.017691670 1.061447591 1.432962766 1.522851878</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">258</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59529909" y3="1.81156468" z3="5.19772553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.79314416" y3="2.61080763" z3="4.45808876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.45776567" y3="1.90363401" z3="5.52064332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23544414" y3="2.00809257" z3="6.07527138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86941267" y3="0.43295247" z3="4.59803568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67123172" y3="-0.34168472" z3="5.35959112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15858811" y3="0.24837301" z3="3.76873831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29632732" y3="0.2605465" z3="4.06510088">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39027794" y3="-0.74514382" z3="3.61272937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44844491" y3="0.98729532" z3="3.24090003">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42764273" y3="0.43283299" z3="5.09142277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38603516" y3="0.41305508" z3="4.54346378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35080218" y3="1.40966148" z3="5.60289431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50508897" y3="-0.69636886" z3="6.12895476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53217681" y3="-1.73638484" z3="8.21045896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46236386" y3="-2.33377787" z3="8.17350421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41444726" y3="-1.38374375" z3="9.25882808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34559073" y3="-2.66642182" z3="7.89569504">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25343966" y3="-3.44279383" z3="8.68527244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41427909" y3="-2.06781293" z3="7.93739485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45842483" y3="-3.35361005" z3="6.53493178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.5578444" y3="-2.580164" z3="5.75248315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40725372" y3="-3.91738736" z3="6.50085034">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29388649" y3="-4.28445456" z3="6.18455654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.53625431" y3="-4.81905785" z3="5.24646994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.19232365" y3="-5.06544066" z3="6.96440623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0473872" y3="-3.5712546" z3="6.0085981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.96384291" y3="-2.76403731" z3="5.2578838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38998609" y3="-3.10851473" z3="6.95074239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83685176" y3="-4.26880562" z3="5.67396001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32282185" y3="-1.62283057" z3="5.930828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68343371" y3="-0.57691505" z3="7.269251">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87976539" y3="0.16640784" z3="7.26213751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79479754" y3="2.33639741" z3="7.7028978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50110931" y3="2.67381367" z3="6.92177694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95502293" y3="3.04767081" z3="7.74956884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32928121" y3="2.36636478" z3="8.67251082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26758749" y3="0.93316525" z3="7.40615827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11515488" y3="0.22679033" z3="7.3303447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77483199" y3="0.92107295" z3="6.42124356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28305548" y3="0.40372448" z3="8.44726848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15752237" y3="-0.68318061" z3="8.3136098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69927899" y3="0.55654146" z3="9.46753767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90927852" y3="1.07250984" z3="8.42484552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69490355" y3="2.15574622" z3="7.88346076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24593333" y3="0.72122082" z3="9.25485271">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5953,1.8116,5.1977;-.7931,2.6108,4.4581;.4578,1.9036,5.5206;-1.2354,2.0081,6.0753;-.8694,.433,4.598;-.6712,-.3417,5.3596;-.1586,.2484,3.7687;-2.2963,.2605,4.0651;-2.3903,-.7451,3.6127;-2.4484,.9873,3.2409;-3.4276,.4328,5.0914;-4.386,.4131,4.5435;-3.3508,1.4097,5.6029;-3.5051,-.6964,6.129;-2.5322,-1.7364,8.2105;-3.4624,-2.3338,8.1735;-2.4144,-1.3837,9.2588;-1.3456,-2.6664,7.8957;-1.2534,-3.4428,8.6853;-.4143,-2.0678,7.9374;-1.4584,-3.3536,6.5349;-1.5578,-2.5802,5.7525;-2.4073,-3.9174,6.5009;-.2939,-4.2845,6.1846;-.5363,-4.8191,5.2465;-.1923,-5.0654,6.9644;1.0474,-3.5713,6.0086;.9638,-2.764,5.2579;1.39,-3.1085,6.9507;1.8369,-4.2688,5.674;-4.3228,-1.6228,5.9308;-2.6834,-.5769,7.2693;-1.8798,.1664,7.2621;-6.7948,2.3364,7.7029;-7.5011,2.6738,6.9218;-5.955,3.0477,7.7496;-7.3293,2.3664,8.6725;-6.2676,.9332,7.4062;-7.1152,.2268,7.3303;-5.7748,.9211,6.4212;-5.2831,.4037,8.4473;-5.1575,-.6832,8.3136;-5.6993,.5565,9.4675;-3.9093,1.0725,8.4248;-3.6949,2.1557,7.8835;-3.2459,.7212,9.2549;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723412564998</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000515810777 0.000131739775 0.024448137744 0.008500833319</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013688147 -0.000971589 0.000085213 0.000220184 0.000966043 0.001507368 0.001630676 0.002905492 0.004556005 0.005528829 0.005939572 0.006638319 0.008663652 0.009422585 0.010112760 0.011019357 0.011403259 0.012253346 0.014947628 0.016549537 0.017344517 0.019086155 0.021010978 0.023100118 0.023840875 0.026399077 0.028406022 0.030978064 0.038753825 0.040653533 0.042878154 0.048285031 0.048888015 0.050751421 0.051446347 0.052689703 0.055357069 0.057002308 0.057526036 0.059139462 0.059503254 0.061222991 0.063632160 0.064693178 0.067439917 0.068089964 0.068806226 0.073447939 0.076025149 0.076635362 0.080446467 0.081982492 0.083072607 0.085511976 0.085825139 0.090827191 0.098568674 0.099785315 0.104853722 0.109534517 0.114599366 0.117272615 0.117473450 0.118380741 0.124475660 0.126865043 0.137981062 0.139488846 0.142004682 0.147456737 0.149500285 0.152597630 0.160293387 0.165301871 0.177718410 0.179377933 0.181705617 0.185640324 0.187563136 0.202516843 0.204839551 0.215788132 0.221778894 0.228370111 0.231780169 0.244785886 0.263750657 0.272998003 0.297078175 0.326381855 0.330289668 0.341012475 0.372523600 0.435943064 0.451673926 0.481045406 0.526008780 0.586026427 0.621078399 0.628549629 0.661240725 0.701237359 0.740954807 0.750237179 0.758680922 0.773087428 0.777288567 0.793635602 0.800356427 0.810155863 0.819677757 0.824377686 0.828105641 0.840959313 0.855210724 0.864337131 0.872769829 0.882225620 0.907175370 0.912027474 0.915124938 0.927342533 0.928786707 0.937472062 0.943189484 0.969897451 0.994697397 0.996445701 1.017781397 1.061477080 1.433052375 1.522853876</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">259</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58872636" y3="1.79417565" z3="5.2051171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.77844702" y3="2.59469117" z3="4.46510243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.46373369" y3="1.88097373" z3="5.53323785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23276115" y3="1.99268064" z3="6.07897809">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86625853" y3="0.4161458" z3="4.60435716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.6741357" y3="-0.35902238" z3="5.36605735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15307378" y3="0.22847735" z3="3.77678957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29117781" y3="0.2481656" z3="4.06639921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.38720767" y3="-0.75785429" z3="3.61402079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43855295" y3="0.97583915" z3="3.24106743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42577982" y3="0.42564474" z3="5.08701217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38203951" y3="0.40254545" z3="4.53656421">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34942205" y3="1.40536068" z3="5.59403651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50581064" y3="-0.6973987" z3="6.13011339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53122574" y3="-1.73045809" z3="8.21439645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46121767" y3="-2.32843955" z3="8.18125404">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41111957" y3="-1.37577298" z3="9.26113028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.3452442" y3="-2.66006676" z3="7.89611647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25125121" y3="-3.4368943" z3="8.68490783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41401536" y3="-2.06130622" z3="7.93628813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46101615" y3="-3.34624899" z3="6.53499443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.56306359" y3="-2.57265874" z3="5.75371296">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40925437" y3="-3.91139438" z3="6.50280595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29566894" y3="-4.2737816" z3="6.17970613">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.54035529" y3="-4.80780823" z3="5.2418551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.19036351" y3="-5.05521735" z3="6.95771171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04293064" y3="-3.55629279" z3="6.00089555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95531767" y3="-2.74746705" z3="5.25405013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38621417" y3="-3.09656023" z3="6.94214668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83241385" y3="-4.25148197" z3="5.65720841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32297259" y3="-1.62475668" z3="5.93596312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68525424" y3="-0.57243289" z3="7.27190614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87987004" y3="0.16841242" z3="7.26078347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80433803" y3="2.33509955" z3="7.71539291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.51213369" y3="2.67694424" z3="6.93611331">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96995788" y3="3.05219776" z3="7.77260971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.34063112" y3="2.34766719" z3="8.68335157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26676256" y3="0.94008913" z3="7.40198185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10867974" y3="0.22835501" z3="7.31347284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76937843" y3="0.94552109" z3="6.41865688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2822841" y3="0.40508996" z3="8.44043603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15627557" y3="-0.68195702" z3="8.30246979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69772392" y3="0.55197438" z3="9.46196346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90817675" y3="1.07409523" z3="8.41801433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6957007" y3="2.15735744" z3="7.87383831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24725091" y3="0.72822403" z3="9.25290104">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5887,1.7942,5.2051;-.7784,2.5947,4.4651;.4637,1.881,5.5332;-1.2328,1.9927,6.079;-.8663,.4161,4.6044;-.6741,-.359,5.3661;-.1531,.2285,3.7768;-2.2912,.2482,4.0664;-2.3872,-.7579,3.614;-2.4386,.9758,3.2411;-3.4258,.4256,5.087;-4.382,.4025,4.5366;-3.3494,1.4054,5.594;-3.5058,-.6974,6.1301;-2.5312,-1.7305,8.2144;-3.4612,-2.3284,8.1813;-2.4111,-1.3758,9.2611;-1.3452,-2.6601,7.8961;-1.2513,-3.4369,8.6849;-.414,-2.0613,7.9363;-1.461,-3.3462,6.535;-1.5631,-2.5727,5.7537;-2.4093,-3.9114,6.5028;-.2957,-4.2738,6.1797;-.5404,-4.8078,5.2419;-.1904,-5.0552,6.9577;1.0429,-3.5563,6.0009;.9553,-2.7475,5.2541;1.3862,-3.0966,6.9421;1.8324,-4.2515,5.6572;-4.323,-1.6248,5.936;-2.6853,-.5724,7.2719;-1.8799,.1684,7.2608;-6.8043,2.3351,7.7154;-7.5121,2.6769,6.9361;-5.97,3.0522,7.7726;-7.3406,2.3477,8.6834;-6.2668,.9401,7.402;-7.1087,.2284,7.3135;-5.7694,.9455,6.4187;-5.2823,.4051,8.4404;-5.1563,-.682,8.3025;-5.6977,.552,9.462;-3.9082,1.0741,8.418;-3.6957,2.1574,7.8738;-3.2473,.7282,9.2529;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723399904993</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002084680777 0.000528440144 0.026002871768 0.008489926688</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013710920 -0.000040258 0.000198369 0.000219846 0.001007343 0.001513402 0.001718797 0.002910959 0.004555586 0.005532470 0.005963390 0.006644324 0.008663308 0.009423563 0.010110511 0.011018531 0.011423458 0.012256748 0.014947715 0.016550047 0.017343983 0.019094526 0.021019483 0.023100167 0.023842497 0.026400314 0.028405772 0.030979121 0.038754833 0.040653852 0.042880770 0.048297917 0.048909041 0.050752327 0.051474389 0.052691331 0.055358160 0.057004983 0.057530570 0.059139949 0.059512331 0.061226075 0.063641637 0.064699664 0.067445053 0.068113989 0.068832102 0.073459896 0.076031708 0.076637496 0.080484726 0.081982862 0.083116882 0.085518261 0.085853230 0.090831803 0.098615042 0.099786036 0.104906867 0.109546661 0.114618896 0.117282244 0.117496383 0.118385425 0.124478421 0.126871919 0.137979855 0.139489831 0.142003622 0.147470272 0.149505900 0.152610727 0.160301658 0.165307351 0.177720491 0.179386289 0.181710880 0.185666730 0.187586544 0.202519781 0.204839091 0.215801675 0.221783325 0.228385254 0.231785648 0.244791121 0.263767893 0.272996390 0.297084673 0.326384949 0.330321922 0.341108261 0.372523514 0.435943339 0.451798007 0.481051679 0.526035259 0.586028159 0.621166849 0.628551147 0.661286942 0.701238064 0.740960563 0.750245187 0.758748726 0.773396778 0.777293664 0.793637137 0.800357842 0.810156120 0.819692647 0.824482840 0.828135139 0.841241080 0.855239699 0.864353619 0.872963133 0.882229417 0.907186814 0.912267450 0.915226507 0.927407280 0.928866880 0.937475562 0.943208944 0.969966733 0.994697739 0.996490010 1.017847865 1.061547864 1.433133599 1.522856843</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">260</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58854981" y3="1.7880599" z3="5.19844386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.78060239" y3="2.58671662" z3="4.45707527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4638873" y3="1.87629588" z3="5.52416398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23057037" y3="1.98836446" z3="6.07397011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86670875" y3="0.40978441" z3="4.60008366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67296868" y3="-0.36429366" z3="5.36323703">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15453271" y3="0.22118386" z3="3.77276249">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29349171" y3="0.24155184" z3="4.06457297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39018937" y3="-0.76521817" z3="3.61570847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44041548" y3="0.96542925" z3="3.23725143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42703467" y3="0.42243949" z3="5.08775771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38435574" y3="0.40311665" z3="4.5375841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34880839" y3="1.40097185" z3="5.59569572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51070554" y3="-0.70153044" z3="6.13019312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54002453" y3="-1.74020717" z3="8.21291554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46890192" y3="-2.33930184" z3="8.17266474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.42599643" y3="-1.38794199" z3="9.26191858">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35010054" y3="-2.66661323" z3="7.90009184">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25730386" y3="-3.44432596" z3="8.68837901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42078179" y3="-2.06531259" z3="7.94539087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45729858" y3="-3.35124394" z3="6.53772454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.56527497" y3="-2.57637641" z3="5.75756037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40062974" y3="-3.92486261" z3="6.50322064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28305101" y3="-4.26862269" z3="6.18195867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52243296" y3="-4.80273735" z3="5.242806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.16990377" y3="-5.05149704" z3="6.9591147">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04981523" y3="-3.53954568" z3="6.00341979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95226711" y3="-2.72708554" z3="5.25894734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39430495" y3="-3.07980357" z3="6.94680431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84470191" y3="-4.22574213" z3="5.65920657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33357173" y3="-1.62419951" z3="5.93718505">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69000261" y3="-0.58064712" z3="7.27140445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88116621" y3="0.15719716" z3="7.25967493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79975723" y3="2.34927644" z3="7.72737867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50740153" y3="2.70294711" z3="6.95466507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96182909" y3="3.06203065" z3="7.78905046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33358341" y3="2.35527929" z3="8.69860901">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26885393" y3="0.95374899" z3="7.39966187">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11438179" y3="0.24743933" z3="7.30524773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77281625" y3="0.96714047" z3="6.41612228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28635437" y3="0.40369449" z3="8.43246616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16725554" y3="-0.68220638" z3="8.28296096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70035338" y3="0.54413861" z3="9.45519544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90875992" y3="1.06640657" z3="8.41428761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69012861" y3="2.14966773" z3="7.87290893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25209597" y3="0.71689024" z3="9.25044618">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5885,1.7881,5.1984;-.7806,2.5867,4.4571;.4639,1.8763,5.5242;-1.2306,1.9884,6.074;-.8667,.4098,4.6001;-.673,-.3643,5.3632;-.1545,.2212,3.7728;-2.2935,.2416,4.0646;-2.3902,-.7652,3.6157;-2.4404,.9654,3.2373;-3.427,.4224,5.0878;-4.3844,.4031,4.5376;-3.3488,1.401,5.5957;-3.5107,-.7015,6.1302;-2.54,-1.7402,8.2129;-3.4689,-2.3393,8.1727;-2.426,-1.3879,9.2619;-1.3501,-2.6666,7.9001;-1.2573,-3.4443,8.6884;-.4208,-2.0653,7.9454;-1.4573,-3.3512,6.5377;-1.5653,-2.5764,5.7576;-2.4006,-3.9249,6.5032;-.2831,-4.2686,6.182;-.5224,-4.8027,5.2428;-.1699,-5.0515,6.9591;1.0498,-3.5395,6.0034;.9523,-2.7271,5.2589;1.3943,-3.0798,6.9468;1.8447,-4.2257,5.6592;-4.3336,-1.6242,5.9372;-2.69,-.5806,7.2714;-1.8812,.1572,7.2597;-6.7998,2.3493,7.7274;-7.5074,2.7029,6.9547;-5.9618,3.062,7.7891;-7.3336,2.3553,8.6986;-6.2689,.9537,7.3997;-7.1144,.2474,7.3052;-5.7728,.9671,6.4161;-5.2864,.4037,8.4325;-5.1673,-.6822,8.283;-5.7004,.5441,9.4552;-3.9088,1.0664,8.4143;-3.6901,2.1497,7.8729;-3.2521,.7169,9.2504;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723405319547</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001101817178 0.000296656065 0.023651151630 0.008521444202</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013681570 -0.000331100 -0.000131795 0.000301779 0.000872282 0.001061589 0.001886648 0.002693727 0.004484642 0.005291706 0.005689691 0.006618940 0.008613645 0.009375240 0.009956950 0.010934940 0.011167925 0.012169078 0.014844731 0.016378144 0.017301894 0.019028809 0.020942240 0.023104644 0.023840948 0.026347228 0.028404477 0.030980563 0.038733876 0.040647715 0.042864409 0.048298119 0.048914934 0.050725877 0.051452324 0.052672756 0.055374071 0.056982397 0.057531596 0.059137261 0.059503494 0.061146925 0.063662878 0.064697652 0.067447212 0.068164827 0.068872452 0.073446363 0.075998432 0.076607887 0.080523281 0.081962171 0.083183114 0.085199184 0.085864906 0.090509155 0.098620617 0.099790114 0.105000950 0.109568666 0.114626289 0.117250477 0.117534238 0.118307149 0.124465161 0.126887112 0.137938972 0.139490586 0.142004574 0.147446771 0.149376257 0.152594595 0.160301256 0.165330717 0.177723317 0.179283244 0.181656444 0.185701114 0.187606668 0.202524588 0.204837340 0.215635256 0.221771234 0.228321605 0.231748713 0.244800123 0.263721249 0.272959532 0.296986500 0.326363811 0.330367195 0.341049836 0.372521234 0.435916653 0.451587304 0.481055669 0.526025119 0.586032339 0.620838151 0.628538730 0.661310273 0.701229884 0.740806719 0.750236327 0.758762591 0.773457348 0.777289844 0.793629933 0.800353254 0.810151636 0.819630067 0.824508006 0.828126975 0.841311623 0.855220041 0.864264666 0.873012652 0.882212316 0.907157456 0.912268562 0.915160685 0.927364356 0.928830074 0.937463820 0.943165876 0.969963849 0.994490208 0.996417545 1.017764818 1.060711151 1.433079935 1.522807318</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">261</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.59459996" y3="1.78712944" z3="5.19480898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.78877484" y3="2.58725176" z3="4.45537047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.45947666" y3="1.87481058" z3="5.5172363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23428856" y3="1.98546389" z3="6.07211454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87493285" y3="0.40922565" z3="4.5952492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68084902" y3="-0.36642247" z3="5.35644346">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16432682" y3="0.22113387" z3="3.76576277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30220711" y3="0.24302573" z3="4.06192227">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40083176" y3="-0.76252096" z3="3.60906483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45128975" y3="0.97107122" z3="3.23772293">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43326978" y3="0.42116919" z3="5.08693961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39137143" y3="0.4049936" z3="4.53870737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35185359" y3="1.39825839" z3="5.59770963">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51749875" y3="-0.70595639" z3="6.12567866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54867812" y3="-1.75256529" z3="8.20619328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47610747" y3="-2.35330468" z3="8.15683773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.444255" y3="-1.40315098" z3="9.25686458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35405503" y3="-2.67512391" z3="7.90028845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26374729" y3="-3.45195311" z3="8.68937103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42682941" y3="-2.0706883" z3="7.95054361">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45111763" y3="-3.36061278" z3="6.53742395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.56264059" y3="-2.58707474" z3="5.75723491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38883268" y3="-3.94313643" z3="6.49991412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26792406" y3="-4.26738216" z3="6.18715457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49878181" y3="-4.80573959" z3="5.24848847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.15213636" y3="-5.0469126" z3="6.96573267">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05856481" y3="-3.52637478" z3="6.01342807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95919548" y3="-2.71746923" z3="5.26779506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.392135" y3="-3.06244151" z3="6.95665068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86104864" y3="-4.20707207" z3="5.67186568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34177841" y3="-1.62688428" z3="5.92976645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69430226" y3="-0.59117886" z3="7.26638283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88501772" y3="0.14590585" z3="7.25782071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78561123" y3="2.36309339" z3="7.7291196">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49367172" y3="2.72152315" z3="6.95784412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94183284" y3="3.06874648" z3="7.78777764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31579085" y3="2.37304962" z3="8.70065657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26685187" y3="0.96417426" z3="7.40096136">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11845185" y3="0.2649467" z3="7.30730725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77096747" y3="0.97337253" z3="6.41716813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28858961" y3="0.40550515" z3="8.43276772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17497837" y3="-0.68059079" z3="8.28074487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70345993" y3="0.54473105" z3="9.45556325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90760978" y3="1.06052709" z3="8.41893454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68202791" y3="2.14428757" z3="7.88193844">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25224793" y3="0.70161596" z3="9.25261683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5946,1.7871,5.1948;-.7888,2.5873,4.4554;.4595,1.8748,5.5172;-1.2343,1.9855,6.0721;-.8749,.4092,4.5952;-.6808,-.3664,5.3564;-.1643,.2211,3.7658;-2.3022,.243,4.0619;-2.4008,-.7625,3.6091;-2.4513,.9711,3.2377;-3.4333,.4212,5.0869;-4.3914,.405,4.5387;-3.3519,1.3983,5.5977;-3.5175,-.706,6.1257;-2.5487,-1.7526,8.2062;-3.4761,-2.3533,8.1568;-2.4443,-1.4032,9.2569;-1.3541,-2.6751,7.9003;-1.2637,-3.452,8.6894;-.4268,-2.0707,7.9505;-1.4511,-3.3606,6.5374;-1.5626,-2.5871,5.7572;-2.3888,-3.9431,6.4999;-.2679,-4.2674,6.1872;-.4988,-4.8057,5.2485;-.1521,-5.0469,6.9657;1.0586,-3.5264,6.0134;.9592,-2.7175,5.2678;1.3921,-3.0624,6.9567;1.861,-4.2071,5.6719;-4.3418,-1.6269,5.9298;-2.6943,-.5912,7.2664;-1.885,.1459,7.2578;-6.7856,2.3631,7.7291;-7.4937,2.7215,6.9578;-5.9418,3.0687,7.7878;-7.3158,2.373,8.7007;-6.2669,.9642,7.401;-7.1185,.2649,7.3073;-5.771,.9734,6.4172;-5.2886,.4055,8.4328;-5.175,-.6806,8.2807;-5.7035,.5447,9.4556;-3.9076,1.0605,8.4189;-3.682,2.1443,7.8819;-3.2522,.7016,9.2526;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723406740207</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001377397383 0.000341297911 0.025811047426 0.008528014593</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013680049 -0.000364261 0.000037590 0.000226213 0.000631794 0.001048085 0.001899119 0.002686581 0.004454086 0.005144220 0.005672090 0.006618785 0.008605411 0.009360630 0.009914474 0.010882882 0.011123840 0.012163525 0.014817177 0.016364732 0.017295109 0.019019256 0.020922876 0.023102929 0.023843259 0.026327054 0.028406229 0.030979209 0.038731070 0.040646987 0.042857342 0.048288721 0.048930170 0.050715143 0.051458869 0.052671042 0.055376296 0.056988845 0.057533624 0.059136933 0.059506695 0.061136616 0.063665271 0.064692719 0.067446480 0.068191295 0.068876542 0.073457057 0.075970549 0.076608498 0.080543220 0.081951568 0.083228010 0.085107917 0.085897508 0.090484889 0.098634282 0.099794322 0.105035941 0.109572441 0.114635881 0.117248778 0.117545668 0.118292630 0.124470000 0.126896014 0.137952836 0.139488665 0.142004640 0.147430866 0.149338240 0.152599965 0.160302626 0.165332525 0.177723784 0.179247367 0.181637860 0.185720925 0.187617916 0.202524770 0.204830034 0.215629163 0.221771097 0.228321052 0.231727724 0.244805555 0.263736354 0.272961525 0.296983630 0.326362811 0.330386765 0.341067765 0.372520978 0.435904537 0.451524277 0.481056290 0.526031576 0.586033747 0.620861839 0.628538390 0.661320919 0.701229257 0.740809260 0.750233914 0.758748693 0.773504911 0.777291812 0.793629399 0.800353203 0.810142767 0.819623086 0.824522188 0.828135843 0.841361300 0.855214911 0.864224233 0.873081309 0.882213350 0.907147870 0.912297062 0.915184480 0.927382622 0.928857379 0.937465426 0.943174105 0.969967331 0.994489483 0.996426443 1.017768956 1.060705912 1.433078833 1.522801977</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">262</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58623454" y3="1.77673315" z3="5.19324205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.77580945" y3="2.57911108" z3="4.45473485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.46785038" y3="1.85669735" z3="5.51510722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22309551" y3="1.97972339" z3="6.07227946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87737643" y3="0.40211214" z3="4.59261817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68821847" y3="-0.37526565" z3="5.35348883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16938717" y3="0.20978596" z3="3.76285648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.3069985" y3="0.24736127" z3="4.06152589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41266326" y3="-0.75532086" z3="3.60565489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4529591" y3="0.97905111" z3="3.24063787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43389145" y3="0.42760116" z3="5.09153379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39405405" y3="0.41998712" z3="4.54563412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.34638146" y3="1.40138246" z3="5.60667033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.52024184" y3="-0.70533283" z3="6.12446394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55851542" y3="-1.76018448" z3="8.20312951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48477973" y3="-2.3618111" z3="8.14496214">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46075683" y3="-1.41488717" z3="9.25637771">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36033295" y3="-2.67975316" z3="7.90161588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26918978" y3="-3.45674027" z3="8.69089836">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43566766" y3="-2.07246753" z3="7.9548656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4515206" y3="-3.36585094" z3="6.53891651">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.57309618" y3="-2.59284142" z3="5.75878536">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38320907" y3="-3.95769029" z3="6.50271582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26025362" y3="-4.26175603" z3="6.18623033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.48746629" y3="-4.80173763" z3="5.24733064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.1335364" y3="-5.0410182" z3="6.96463624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05877497" y3="-3.50864222" z3="6.00904063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.94783095" y3="-2.70096663" z3="5.26163971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39169963" y3="-3.03901906" z3="6.95204449">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86726864" y3="-4.18126103" z3="5.67025424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34345253" y3="-1.62557734" z3="5.92089605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70014083" y3="-0.59539268" z3="7.26680299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88961021" y3="0.14045866" z3="7.26215087">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7790082" y3="2.36401119" z3="7.71538114">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.48672352" y3="2.71504025" z3="6.94225905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.93294395" y3="3.06797091" z3="7.76423691">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30793423" y3="2.39013779" z3="8.68937178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26550458" y3="0.95828124" z3="7.40520747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.119896" y3="0.26140886" z3="7.3205884">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77060854" y3="0.95238345" z3="6.42102366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28880825" y3="0.40900352" z3="8.44332269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17627338" y3="-0.67823263" z3="8.30341357">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70471511" y3="0.55972897" z3="9.46404805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90701923" y3="1.0612395" z3="8.42682635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67910923" y3="2.14455767" z3="7.8911313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25000987" y3="0.69843723" z3="9.2573369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5862,1.7767,5.1932;-.7758,2.5791,4.4547;.4679,1.8567,5.5151;-1.2231,1.9797,6.0723;-.8774,.4021,4.5926;-.6882,-.3753,5.3535;-.1694,.2098,3.7629;-2.307,.2474,4.0615;-2.4127,-.7553,3.6057;-2.453,.9791,3.2406;-3.4339,.4276,5.0915;-4.3941,.42,4.5456;-3.3464,1.4014,5.6067;-3.5202,-.7053,6.1245;-2.5585,-1.7602,8.2031;-3.4848,-2.3618,8.145;-2.4608,-1.4149,9.2564;-1.3603,-2.6798,7.9016;-1.2692,-3.4567,8.6909;-.4357,-2.0725,7.9549;-1.4515,-3.3659,6.5389;-1.5731,-2.5928,5.7588;-2.3832,-3.9577,6.5027;-.2603,-4.2618,6.1862;-.4875,-4.8017,5.2473;-.1335,-5.041,6.9646;1.0588,-3.5086,6.009;.9478,-2.701,5.2616;1.3917,-3.039,6.952;1.8673,-4.1813,5.6703;-4.3435,-1.6256,5.9209;-2.7001,-.5954,7.2668;-1.8896,.1405,7.2622;-6.779,2.364,7.7154;-7.4867,2.715,6.9423;-5.9329,3.068,7.7642;-7.3079,2.3901,8.6894;-6.2655,.9583,7.4052;-7.1199,.2614,7.3206;-5.7706,.9524,6.421;-5.2888,.409,8.4433;-5.1763,-.6782,8.3034;-5.7047,.5597,9.464;-3.907,1.0612,8.4268;-3.6791,2.1446,7.8911;-3.25,.6984,9.2573;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723402922542</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001524998639 0.000397954508 0.030480953548 0.008511130040</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013547440 -0.000592614 0.000061289 0.000237910 0.000684603 0.001042051 0.001839956 0.002678261 0.004438748 0.005117392 0.005673716 0.006626014 0.008604264 0.009352707 0.009922851 0.010883922 0.011118104 0.012159522 0.014820794 0.016375922 0.017296486 0.019015990 0.020916112 0.023100399 0.023834629 0.026326648 0.028408578 0.030982023 0.038732104 0.040646825 0.042856381 0.048291082 0.048945208 0.050714913 0.051477522 0.052672089 0.055382973 0.056990123 0.057533511 0.059136325 0.059507369 0.061139119 0.063663843 0.064691708 0.067445409 0.068198756 0.068884837 0.073480320 0.075972174 0.076612816 0.080580086 0.081949637 0.083276737 0.085096395 0.085996642 0.090449311 0.098661480 0.099797105 0.105077306 0.109579354 0.114648396 0.117248765 0.117553263 0.118291192 0.124461208 0.126911295 0.137972713 0.139492599 0.142007138 0.147435490 0.149370307 0.152580278 0.160291898 0.165336088 0.177726488 0.179240880 0.181643106 0.185757563 0.187636733 0.202528649 0.204843476 0.215614699 0.221763930 0.228319430 0.231740724 0.244806672 0.263765351 0.272960426 0.296992409 0.326359296 0.330411984 0.341103885 0.372520620 0.435904766 0.451540292 0.481061006 0.526063852 0.586052698 0.620914635 0.628541305 0.661353354 0.701232683 0.740808248 0.750239193 0.758788565 0.773551359 0.777295698 0.793631566 0.800352887 0.810164105 0.819658000 0.824562985 0.828169486 0.841422508 0.855216483 0.864236099 0.873183137 0.882222403 0.907147316 0.912351759 0.915226890 0.927468098 0.928945391 0.937464435 0.943179202 0.970014028 0.994490167 0.996438262 1.017769693 1.060836682 1.433100098 1.522797574</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">263</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.57003393" y3="1.75932146" z3="5.19170846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.74844237" y3="2.56156851" z3="4.45029412">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4849041" y3="1.82803588" z3="5.51652225">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20774671" y3="1.97078076" z3="6.06703064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87355286" y3="0.38553248" z3="4.59406342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69131824" y3="-0.39184227" z3="5.35689188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16709626" y3="0.1842175" z3="3.76441764">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30403056" y3="0.24197574" z3="4.06264782">
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                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41856964" y3="-0.7605343" z3="3.60697926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.444111" y3="0.97445" z3="3.24127569">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42980405" y3="0.43082454" z3="5.0916394">
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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">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">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
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                        <atom elementType="H" id="a25" x3="-0.48511091" y3="-4.79531826" z3="5.24927398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        <atom elementType="H" id="a30" x3="1.8667517" y3="-4.15078007" z3="5.65598985">
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                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34564323" y3="-1.61985057" z3="5.91904943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70352627" y3="-0.59284837" z3="7.26968117">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89130447" y3="0.14145776" z3="7.26587508">
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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="-7.31263367" y3="2.37957444" z3="8.69188188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26620219" y3="0.95731442" z3="7.4055995">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76962068" y3="0.95627232" z3="6.42253279">
                           <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="-5.1777706" y3="-0.68007842" z3="8.30756393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70649572" y3="0.56081235" z3="9.46521474">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90819437" y3="1.06035469" z3="8.42795692">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68190921" y3="2.14485638" z3="7.89307203">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25193272" y3="0.6990338" z3="9.25950627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.57,1.7593,5.1917;-.7484,2.5616,4.4503;.4849,1.828,5.5165;-1.2077,1.9708,6.067;-.8736,.3855,4.5941;-.6913,-.3918,5.3569;-.1671,.1842,3.7644;-2.304,.242,4.0626;-2.4186,-.7605,3.607;-2.4441,.9745,3.2413;-3.4298,.4308,5.0916;-4.3896,.4279,4.5462;-3.3354,1.4046,5.6062;-3.5222,-.7008,6.1247;-2.5645,-1.7593,8.204;-3.4907,-2.3607,8.1421;-2.4702,-1.416,9.2577;-1.3656,-2.6778,7.903;-1.2748,-3.4537,8.6926;-.4409,-2.0694,7.9558;-1.4561,-3.3645,6.5401;-1.5848,-2.5932,5.7607;-2.3836,-3.9644,6.5073;-.2583,-4.25,6.1847;-.4851,-4.7953,5.2493;-.123,-5.0247,6.9649;1.0534,-3.4843,6;.9345,-2.6803,5.2521;1.3835,-3.0109,6.9395;1.8668,-4.1508,5.656;-4.3456,-1.6199,5.919;-2.7035,-.5928,7.2697;-1.8913,.1415,7.2659;-6.7833,2.3599,7.7203;-7.4917,2.7116,6.9458;-5.9385,3.0646,7.7716;-7.3126,2.3796,8.6919;-6.2662,.9573,7.4056;-7.1184,.258,7.3169;-5.7696,.9563,6.4225;-5.2904,.4084,8.4451;-5.1778,-.6801,8.3076;-5.7065,.5608,9.4652;-3.9082,1.0604,8.428;-3.6819,2.1449,7.8931;-3.2519,.699,9.2595;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723396420300</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002121907126 0.000452152792 0.027168230723 0.008764986129</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013561772 -0.000261046 0.000053749 0.000230940 0.000677806 0.001048473 0.001840167 0.002677963 0.004442535 0.005120050 0.005672923 0.006625677 0.008610856 0.009357956 0.009928975 0.010889093 0.011124077 0.012160960 0.014821729 0.016379100 0.017301193 0.019016297 0.020921637 0.023100729 0.023834580 0.026325751 0.028414122 0.030982300 0.038732873 0.040647826 0.042856816 0.048295139 0.048981001 0.050725169 0.051501063 0.052673488 0.055383039 0.056987568 0.057533614 0.059141810 0.059508208 0.061139308 0.063663391 0.064697252 0.067444632 0.068224397 0.068897256 0.073505880 0.075979174 0.076615456 0.080608627 0.081957142 0.083337900 0.085099721 0.086126913 0.090450255 0.098682737 0.099797399 0.105138130 0.109583559 0.114656282 0.117253023 0.117559635 0.118297720 0.124459796 0.126944081 0.137989318 0.139508825 0.142010850 0.147438373 0.149409938 0.152577603 0.160295451 0.165337948 0.177728328 0.179240793 0.181652375 0.185796773 0.187647406 0.202530234 0.204861340 0.215616796 0.221763929 0.228323150 0.231788279 0.244808841 0.263814578 0.272966392 0.296996327 0.326360449 0.330453281 0.341188069 0.372520211 0.435906467 0.451581830 0.481067853 0.526080320 0.586061448 0.620990457 0.628542780 0.661386189 0.701240118 0.740809668 0.750263629 0.758901233 0.773582558 0.777301463 0.793645896 0.800362766 0.810166801 0.819671295 0.824596256 0.828172507 0.841485828 0.855219472 0.864236889 0.873357703 0.882241250 0.907151119 0.912383954 0.915373653 0.927582917 0.929272607 0.937502344 0.943221192 0.970073141 0.994493512 0.996496759 1.017796984 1.061050225 1.433102321 1.522809591</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">264</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.55251133" y3="1.74090389" z3="5.191878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.72127414" y3="2.54208897" z3="4.44738678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.5009025" y3="1.80181722" z3="5.51961886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.19048958" y3="1.96122161" z3="6.06590863">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86741814" y3="0.36871626" z3="4.59803709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.69378614" y3="-0.40772671" z3="5.36343024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16143109" y3="0.15913754" z3="3.77063017">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29865079" y3="0.23695375" z3="4.06524294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.42003788" y3="-0.76427206" z3="3.61014551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43241126" y3="0.9708638" z3="3.2438203">
                           <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">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56695678" y3="-1.75547765" z3="8.20772">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36807074" y3="-2.67345196" z3="7.90449801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.27365666" y3="-3.45049889" z3="8.6936833">
                           <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="-1.46060495" y3="-3.3595651" z3="6.54196315">
                           <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>
                        <atom elementType="C" id="a24" x3="-0.26074184" y3="-4.23961779" z3="6.17863729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49049753" y3="-4.78522511" z3="5.24377873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.11499308" y3="-5.01488827" z3="6.95793697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04541398" y3="-3.46836281" z3="5.98508329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.91524393" y3="-2.66606721" z3="5.23482039">
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                        </atom>
                        <atom elementType="H" id="a29" x3="1.38148038" y3="-2.98920898" z3="6.92200198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.85960802" y3="-4.13052437" z3="5.6399307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34450377" y3="-1.61467839" z3="5.9194658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70621794" y3="-0.58771657" z3="7.27449781">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89247814" y3="0.14454305" z3="7.27107837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79349805" y3="2.35190238" z3="7.7169452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50020474" y3="2.69929057" z3="6.94125935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9529357" y3="3.06202403" z3="7.77150648">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32674877" y3="2.37130218" z3="8.68866702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26767955" y3="0.95082075" z3="7.40611243">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11588597" y3="0.247279" z3="7.31612663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76740929" y3="0.95120164" z3="6.42436625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.29222749" y3="0.40950028" z3="8.44952802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.17673848" y3="-0.67855895" z3="8.31863153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.71031721" y3="0.56738103" z3="9.46828122">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91148493" y3="1.06479462" z3="8.43049077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68795053" y3="2.14924076" z3="7.89447204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.25379782" y3="0.70576518" z3="9.26243694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5525,1.7409,5.1919;-.7213,2.5421,4.4474;.5009,1.8018,5.5196;-1.1905,1.9612,6.0659;-.8674,.3687,4.598;-.6938,-.4077,5.3634;-.1614,.1591,3.7706;-2.2987,.237,4.0652;-2.42,-.7643,3.6101;-2.4324,.9709,3.2438;-3.4232,.4347,5.0943;-4.3834,.4384,4.5485;-3.3235,1.4081,5.6083;-3.5208,-.6963,6.1278;-2.567,-1.7555,8.2077;-3.493,-2.3568,8.1459;-2.4715,-1.4133,9.2618;-1.3681,-2.6735,7.9045;-1.2737,-3.4505,8.6937;-.4446,-2.0644,7.9565;-1.4606,-3.3596,6.542;-1.598,-2.5879,5.763;-2.3849,-3.9628,6.5118;-.2607,-4.2396,6.1786;-.4905,-4.7852,5.2438;-.115,-5.0149,6.9579;1.0454,-3.4684,5.9851;.9152,-2.6661,5.2348;1.3815,-2.9892,6.922;1.8596,-4.1305,5.6399;-4.3445,-1.6147,5.9195;-2.7062,-.5877,7.2745;-1.8925,.1445,7.2711;-6.7935,2.3519,7.7169;-7.5002,2.6993,6.9413;-5.9529,3.062,7.7715;-7.3267,2.3713,8.6887;-6.2677,.9508,7.4061;-7.1159,.2473,7.3161;-5.7674,.9512,6.4244;-5.2922,.4095,8.4495;-5.1767,-.6786,8.3186;-5.7103,.5674,9.4683;-3.9115,1.0648,8.4305;-3.688,2.1492,7.8945;-3.2538,.7058,9.2624;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723390355843</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002069060117 0.000405293051 0.028139759475 0.008496114795</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013560834 -0.000274280 0.000041615 0.000243054 0.000681849 0.001060767 0.001846165 0.002678358 0.004448181 0.005119126 0.005673747 0.006624906 0.008618568 0.009358756 0.009947427 0.010889190 0.011130925 0.012163062 0.014821301 0.016379669 0.017313170 0.019016533 0.020927351 0.023102582 0.023832794 0.026324661 0.028419038 0.030983018 0.038733172 0.040649946 0.042857401 0.048295302 0.049015124 0.050733126 0.051519446 0.052675004 0.055383859 0.056983736 0.057536442 0.059147667 0.059508516 0.061138753 0.063663436 0.064701952 0.067444175 0.068232477 0.068907146 0.073509520 0.075980931 0.076618613 0.080630624 0.081962097 0.083385919 0.085096900 0.086239875 0.090440382 0.098693277 0.099797350 0.105175378 0.109583574 0.114660469 0.117255362 0.117566112 0.118308803 0.124455753 0.126974968 0.137999650 0.139523497 0.142014281 0.147441294 0.149434743 0.152575208 0.160296743 0.165344733 0.177732356 0.179237362 0.181667779 0.185831732 0.187650691 0.202536366 0.204870578 0.215615672 0.221761390 0.228319315 0.231815734 0.244810705 0.263857068 0.272968370 0.296987229 0.326361617 0.330489561 0.341235045 0.372521058 0.435906532 0.451583708 0.481077635 0.526105136 0.586071561 0.621071864 0.628543250 0.661409548 0.701243929 0.740810340 0.750277457 0.758956972 0.773588189 0.777316640 0.793648918 0.800369399 0.810166376 0.819674221 0.824650212 0.828185042 0.841520314 0.855223552 0.864237970 0.873520730 0.882273246 0.907158056 0.912417496 0.915438070 0.927592182 0.929595989 0.937567038 0.943278883 0.970132313 0.994495315 0.996521694 1.017799678 1.061221078 1.433104869 1.522808421</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">265</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.56918029" y3="1.7596789" z3="5.19419681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.74798511" y3="2.56175828" z3="4.45299366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.48472836" y3="1.82987843" z3="5.51961343">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20728391" y3="1.97052648" z3="6.06997492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87128989" y3="0.38629714" z3="4.59613041">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68943186" y3="-0.39090604" z3="5.35885673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16403645" y3="0.18602729" z3="3.76733808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.30132357" y3="0.24219172" z3="4.06365334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.41450034" y3="-0.76012177" z3="3.60833144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44113005" y3="0.97459683" z3="3.24209354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42776395" y3="0.43111664" z3="5.09220466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38741724" y3="0.42787142" z3="4.54598572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33463563" y3="1.40523197" z3="5.60610092">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51973322" y3="-0.69997542" z3="6.12614937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.56116399" y3="-1.7560032" z3="8.20583472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48776541" y3="-2.35700567" z3="8.14720366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.46347305" y3="-1.41164966" z3="9.2590305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.36363902" y3="-2.67573775" z3="7.90273637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.27117683" y3="-3.45218916" z3="8.69223009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43880545" y3="-2.06821461" z3="7.95411867">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45721984" y3="-3.36237799" z3="6.54036462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.58582801" y3="-2.59055231" z3="5.76061676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.38593056" y3="-3.95908194" z3="6.50809178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.26263097" y3="-4.25145032" z3="6.1825201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.49233489" y3="-4.79517534" z3="5.24655515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.127338" y3="-5.02763263" z3="6.96208431">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05054468" y3="-3.49019396" z3="5.99587337">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.93128681" y3="-2.68601695" z3="5.24684923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3849567" y3="-3.01590328" z3="6.93499922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.86124918" y3="-4.15866413" z3="5.6528596">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.34321373" y3="-1.61939211" z3="5.92112424">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.70177037" y3="-0.59031169" z3="7.27054009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.89003092" y3="0.14422974" z3="7.26628495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78818564" y3="2.35581923" z3="7.71678801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49597017" y3="2.70420684" z3="6.94172723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94569095" y3="3.06362905" z3="7.76844924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3192367" y3="2.37705507" z3="8.68877656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26675513" y3="0.95350792" z3="7.40565103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11704064" y3="0.25202378" z3="7.31824191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76931843" y3="0.95162171" z3="6.42274738">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28990037" y3="0.4093865" z3="8.44640253">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.1747545" y3="-0.67847919" z3="8.31131182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70655934" y3="0.56350253" z3="9.46625514">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.9092467" y3="1.06441754" z3="8.42787774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68480088" y3="2.14819854" z3="7.89114774">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2512425" y3="0.70471782" z3="9.25897146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5692,1.7597,5.1942;-.748,2.5618,4.453;.4847,1.8299,5.5196;-1.2073,1.9705,6.07;-.8713,.3863,4.5961;-.6894,-.3909,5.3589;-.164,.186,3.7673;-2.3013,.2422,4.0637;-2.4145,-.7601,3.6083;-2.4411,.9746,3.2421;-3.4278,.4311,5.0922;-4.3874,.4279,4.546;-3.3346,1.4052,5.6061;-3.5197,-.7,6.1261;-2.5612,-1.756,8.2058;-3.4878,-2.357,8.1472;-2.4635,-1.4116,9.259;-1.3636,-2.6757,7.9027;-1.2712,-3.4522,8.6922;-.4388,-2.0682,7.9541;-1.4572,-3.3624,6.5404;-1.5858,-2.5906,5.7606;-2.3859,-3.9591,6.5081;-.2626,-4.2515,6.1825;-.4923,-4.7952,5.2466;-.1273,-5.0276,6.9621;1.0505,-3.4902,5.9959;.9313,-2.686,5.2468;1.385,-3.0159,6.935;1.8612,-4.1587,5.6529;-4.3432,-1.6194,5.9211;-2.7018,-.5903,7.2705;-1.89,.1442,7.2663;-6.7882,2.3558,7.7168;-7.496,2.7042,6.9417;-5.9457,3.0636,7.7684;-7.3192,2.3771,8.6888;-6.2668,.9535,7.4057;-7.117,.252,7.3182;-5.7693,.9516,6.4227;-5.2899,.4094,8.4464;-5.1748,-.6785,8.3113;-5.7066,.5635,9.4663;-3.9092,1.0644,8.4279;-3.6848,2.1482,7.8911;-3.2512,.7047,9.259;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723404405946</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000502049365 0.000103373879 0.024264629493 0.008504058937</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013547961 -0.000986691 0.000080846 0.000246760 0.000676909 0.001044419 0.001848854 0.002679266 0.004459555 0.005105642 0.005655531 0.006619711 0.008627161 0.009351151 0.009990892 0.010874495 0.011133423 0.012159591 0.014819207 0.016383040 0.017342625 0.019016108 0.020923722 0.023106357 0.023833822 0.026325600 0.028426769 0.030981594 0.038732299 0.040652441 0.042856653 0.048293873 0.049070821 0.050745781 0.051546976 0.052677279 0.055384677 0.056987715 0.057540602 0.059156356 0.059509107 0.061143197 0.063663941 0.064717752 0.067447020 0.068252608 0.068924986 0.073504554 0.075981796 0.076622766 0.080677789 0.081976276 0.083463789 0.085100006 0.086436275 0.090444778 0.098708133 0.099799963 0.105233892 0.109581107 0.114666337 0.117261635 0.117580069 0.118337196 0.124458058 0.127031090 0.138029215 0.139548472 0.142026738 0.147445391 0.149490567 0.152581381 0.160304301 0.165365113 0.177738463 0.179240639 0.181697723 0.185903495 0.187658925 0.202539953 0.204887469 0.215611731 0.221764892 0.228340835 0.231894966 0.244816648 0.263932722 0.272977930 0.296987669 0.326368304 0.330536686 0.341356877 0.372524809 0.435905670 0.451584559 0.481093878 0.526148942 0.586092754 0.621204298 0.628544100 0.661450671 0.701250832 0.740815099 0.750296495 0.759038954 0.773599030 0.777339556 0.793652314 0.800378817 0.810168232 0.819687264 0.824727220 0.828203325 0.841570924 0.855225847 0.864242824 0.873743976 0.882321403 0.907168979 0.912474927 0.915533925 0.927620767 0.930071121 0.937669493 0.943372811 0.970246505 0.994498770 0.996552625 1.017804003 1.061480277 1.433107587 1.522814473</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">266</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.5625609" y3="1.7621795" z3="5.20103557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.7388709" y3="2.56649237" z3="4.46128063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4917994" y3="1.82933994" z3="5.52853459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.20223261" y3="1.97206641" z3="6.07526898">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86545126" y3="0.38968476" z3="4.5999379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.68459809" y3="-0.388995" z3="5.36148976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15742945" y3="0.1899373" z3="3.77109739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2952838" y3="0.24657264" z3="4.06626481">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.40902914" y3="-0.75605523" z3="3.61034018">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43386969" y3="0.9785387" z3="3.2444264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42283122" y3="0.435451" z3="5.09377556">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38160191" y3="0.43002355" z3="4.5468886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33083192" y3="1.41032666" z3="5.60659928">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.51382514" y3="-0.69453066" z3="6.12907671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.55219093" y3="-1.74604889" z3="8.21036818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.48033788" y3="-2.34567384" z3="8.15982909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.44637424" y3="-1.39956423" z3="9.26217226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35885064" y3="-2.66933864" z3="7.90087473">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.26423043" y3="-3.44376666" z3="8.69117309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.43172624" y3="-2.06387173" z3="7.94432287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46341525" y3="-3.35866228" z3="6.54022311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.59024762" y3="-2.58849736" z3="5.75962677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.39620677" y3="-3.95049862" z3="6.51471446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.27572363" y3="-4.2555156" z3="6.17945587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.51356553" y3="-4.79999106" z3="5.24578679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.1425868" y3="-5.03035334" z3="6.95983135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04137357" y3="-3.50197199" z3="5.98477328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.92499623" y3="-2.69858245" z3="5.23579625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38098214" y3="-3.02930478" z3="6.9214445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.84712664" y3="-4.1762664" z3="5.63828309">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.33434584" y3="-1.61674119" z3="5.92415468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.69614441" y3="-0.58218157" z3="7.27380669">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88754206" y3="0.15633944" z3="7.26950712">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79940642" y3="2.3412453" z3="7.70686287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50677767" y3="2.67994221" z3="6.9256239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96099097" y3="3.05394804" z3="7.75554934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33418815" y3="2.36564105" z3="8.67539544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26833341" y3="0.94040587" z3="7.40680506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.113781" y3="0.23211054" z3="7.32443004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77071886" y3="0.93336726" z3="6.42448374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28803134" y3="0.4109487" z3="8.45230551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16630623" y3="-0.67781579" z3="8.32718354">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70577489" y3="0.57178749" z3="9.47077932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91126174" y3="1.07322113" z3="8.42902068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69294576" y3="2.15576759" z3="7.88771587">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24982607" y3="0.7193461" z3="9.25957241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5626,1.7622,5.201;-.7389,2.5665,4.4613;.4918,1.8293,5.5285;-1.2022,1.9721,6.0753;-.8655,.3897,4.5999;-.6846,-.389,5.3615;-.1574,.1899,3.7711;-2.2953,.2466,4.0663;-2.409,-.7561,3.6103;-2.4339,.9785,3.2444;-3.4228,.4355,5.0938;-4.3816,.43,4.5469;-3.3308,1.4103,5.6066;-3.5138,-.6945,6.1291;-2.5522,-1.746,8.2104;-3.4803,-2.3457,8.1598;-2.4464,-1.3996,9.2622;-1.3589,-2.6693,7.9009;-1.2642,-3.4438,8.6912;-.4317,-2.0639,7.9443;-1.4634,-3.3587,6.5402;-1.5902,-2.5885,5.7596;-2.3962,-3.9505,6.5147;-.2757,-4.2555,6.1795;-.5136,-4.8,5.2458;-.1426,-5.0304,6.9598;1.0414,-3.502,5.9848;.925,-2.6986,5.2358;1.381,-3.0293,6.9214;1.8471,-4.1763,5.6383;-4.3343,-1.6167,5.9242;-2.6961,-.5822,7.2738;-1.8875,.1563,7.2695;-6.7994,2.3412,7.7069;-7.5068,2.6799,6.9256;-5.961,3.0539,7.7555;-7.3342,2.3656,8.6754;-6.2683,.9404,7.4068;-7.1138,.2321,7.3244;-5.7707,.9334,6.4245;-5.288,.4109,8.4523;-5.1663,-.6778,8.3272;-5.7058,.5718,9.4708;-3.9113,1.0732,8.429;-3.6929,2.1558,7.8877;-3.2498,.7193,9.2596;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723398568986</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002237922749 0.000441707569 0.035106525896 0.008524481187</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013545112 -0.000074098 0.000101533 0.000259121 0.000676919 0.001052850 0.001852971 0.002680804 0.004463321 0.005104359 0.005655388 0.006620969 0.008628159 0.009352349 0.009999993 0.010871790 0.011137380 0.012160536 0.014818576 0.016381033 0.017349060 0.019015698 0.020923668 0.023111234 0.023831722 0.026326179 0.028427499 0.030987273 0.038733072 0.040653392 0.042856417 0.048294180 0.049086265 0.050750179 0.051555511 0.052680967 0.055389642 0.056984562 0.057544633 0.059163346 0.059512481 0.061145590 0.063664148 0.064727184 0.067448673 0.068244936 0.068933131 0.073502071 0.075981465 0.076624421 0.080691370 0.081984070 0.083488481 0.085090807 0.086530776 0.090416581 0.098716932 0.099800582 0.105253623 0.109581765 0.114666976 0.117265044 0.117582317 0.118337343 0.124451461 0.127053193 0.138027594 0.139557263 0.142032889 0.147445174 0.149517519 0.152583528 0.160299336 0.165370270 0.177742015 0.179229451 0.181710794 0.185925569 0.187656813 0.202542820 0.204895150 0.215609813 0.221762730 0.228347788 0.231963655 0.244808456 0.263976510 0.272983836 0.296970526 0.326372390 0.330560718 0.341395471 0.372529272 0.435905028 0.451583082 0.481104403 0.526175420 0.586094904 0.621267751 0.628545476 0.661480286 0.701251438 0.740821461 0.750319799 0.759086312 0.773606306 0.777364793 0.793659223 0.800390392 0.810175656 0.819686887 0.824780927 0.828215833 0.841596513 0.855234064 0.864238902 0.873881396 0.882384943 0.907179809 0.912500150 0.915590705 0.927617572 0.930444943 0.937766359 0.943488981 0.970281458 0.994510310 0.996592684 1.017802567 1.061678843 1.433111993 1.522820551</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">267</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.57319093" y3="1.78081301" z3="5.2029773">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.75760272" y3="2.58368837" z3="4.46423611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.47989452" y3="1.85846121" z3="5.52885012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.21323153" y3="1.98444772" z3="6.07933465">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86486677" y3="0.40687286" z3="4.60070353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67825961" y3="-0.37179487" z3="5.36088833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15513736" y3="0.21455291" z3="3.77189823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29359766" y3="0.25394442" z3="4.06611234">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39898158" y3="-0.74889583" z3="3.61011756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.43684492" y3="0.98614197" z3="3.2448347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42303298" y3="0.43571905" z3="5.09279199">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38200769" y3="0.42549917" z3="4.54497029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.33749261" y3="1.41131686" z3="5.60544607">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50904533" y3="-0.6944527" z3="6.12867242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.54404558" y3="-1.74138426" z3="8.2106688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.47351252" y3="-2.33946318" z3="8.16615999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.43315188" y3="-1.3911548" z3="9.2604646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.35412779" y3="-2.66826744" z3="7.89968996">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25792316" y3="-3.44279249" z3="8.69115944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.42569249" y3="-2.06549408" z3="7.94044856">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46372147" y3="-3.35933589" z3="6.54083245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.58458137" y3="-2.58878161" z3="5.75804919">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.40161686" y3="-3.9416656" z3="6.51479702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.28425816" y3="-4.26827684" z3="6.18190022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.52531504" y3="-4.81116485" z3="5.24846746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.15836086" y3="-5.04463406" z3="6.96345795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04046848" y3="-3.528796" z3="5.98910716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.9311876" y3="-2.72513826" z3="5.23717912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38561989" y3="-3.0561755" z3="6.92559726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83935688" y3="-4.21137292" z3="5.64660506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32952789" y3="-1.61752612" z3="5.92632615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68999722" y3="-0.57971963" z3="7.27130804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.88289534" y3="0.15964112" z3="7.2666215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.80013205" y3="2.33666068" z3="7.7019724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50858744" y3="2.67120053" z3="6.92172477">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96303931" y3="3.05130281" z3="7.74795484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33382727" y3="2.36543441" z3="8.67236672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2683497" y3="0.93451062" z3="7.40681702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11354173" y3="0.22571733" z3="7.32974961">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77288744" y3="0.92352535" z3="6.42290186">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28495558" y3="0.40906925" z3="8.45129134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.16018883" y3="-0.67839446" z3="8.32540436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.70155524" y3="0.56932973" z3="9.47029875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.91017742" y3="1.0756504" z3="8.42660644">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69482278" y3="2.15798214" z3="7.88379686">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24641208" y3="0.72365569" z3="9.25632968">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5732,1.7808,5.203;-.7576,2.5837,4.4642;.4799,1.8585,5.5289;-1.2132,1.9844,6.0793;-.8649,.4069,4.6007;-.6783,-.3718,5.3609;-.1551,.2146,3.7719;-2.2936,.2539,4.0661;-2.399,-.7489,3.6101;-2.4368,.9861,3.2448;-3.423,.4357,5.0928;-4.382,.4255,4.545;-3.3375,1.4113,5.6054;-3.509,-.6945,6.1287;-2.544,-1.7414,8.2107;-3.4735,-2.3395,8.1662;-2.4332,-1.3912,9.2605;-1.3541,-2.6683,7.8997;-1.2579,-3.4428,8.6912;-.4257,-2.0655,7.9404;-1.4637,-3.3593,6.5408;-1.5846,-2.5888,5.758;-2.4016,-3.9417,6.5148;-.2843,-4.2683,6.1819;-.5253,-4.8112,5.2485;-.1584,-5.0446,6.9635;1.0405,-3.5288,5.9891;.9312,-2.7251,5.2372;1.3856,-3.0562,6.9256;1.8394,-4.2114,5.6466;-4.3295,-1.6175,5.9263;-2.69,-.5797,7.2713;-1.8829,.1596,7.2666;-6.8001,2.3367,7.702;-7.5086,2.6712,6.9217;-5.963,3.0513,7.748;-7.3338,2.3654,8.6724;-6.2683,.9345,7.4068;-7.1135,.2257,7.3297;-5.7729,.9235,6.4229;-5.285,.4091,8.4513;-5.1602,-.6784,8.3254;-5.7016,.5693,9.4703;-3.9102,1.0757,8.4266;-3.6948,2.158,7.8838;-3.2464,.7237,9.2563;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723407206458</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001345106088 0.000268647401 0.033497957205 0.008520300927</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013555826 -0.000162506 0.000138854 0.000239042 0.000677475 0.001056401 0.001852860 0.002682458 0.004459843 0.005069015 0.005651523 0.006612204 0.008629471 0.009335067 0.009991444 0.010824979 0.011142451 0.012158084 0.014813125 0.016354756 0.017361693 0.019015019 0.020911900 0.023110631 0.023827158 0.026326217 0.028430843 0.030990685 0.038732627 0.040656169 0.042855923 0.048294103 0.049105584 0.050759780 0.051567435 0.052684881 0.055397628 0.056987659 0.057555004 0.059171269 0.059512803 0.061147612 0.063666609 0.064731062 0.067448339 0.068250556 0.068955176 0.073495436 0.075970434 0.076622196 0.080709116 0.081987947 0.083507535 0.085076524 0.086662627 0.090409032 0.098718010 0.099799247 0.105273842 0.109584900 0.114664848 0.117267346 0.117585413 0.118353236 0.124448490 0.127076455 0.138028142 0.139576028 0.142042286 0.147443883 0.149560592 0.152585086 0.160297879 0.165374350 0.177749614 0.179220812 0.181719368 0.185958246 0.187659421 0.202542785 0.204893278 0.215609295 0.221758933 0.228354433 0.231948849 0.244796763 0.264011461 0.272985480 0.296962197 0.326374793 0.330610292 0.341435067 0.372535156 0.435905500 0.451581225 0.481117459 0.526190755 0.586095197 0.621296650 0.628547520 0.661500162 0.701255929 0.740823718 0.750347143 0.759108849 0.773606120 0.777385046 0.793660722 0.800395025 0.810174654 0.819693300 0.824810767 0.828228813 0.841610542 0.855237865 0.864241049 0.873955085 0.882430040 0.907186628 0.912503286 0.915605290 0.927616745 0.930659000 0.937891983 0.943470907 0.970339555 0.994528210 0.996609627 1.017819510 1.061710335 1.433112027 1.522828952</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">268</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.58549768" y3="1.79873434" z3="5.20572226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.77742547" y3="2.60172024" z3="4.46840016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.46801687" y3="1.88361198" z3="5.53100096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.22675052" y3="1.99566182" z3="6.08210617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.86584608" y3="0.42311751" z3="4.60122013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.67234484" y3="-0.35491327" z3="5.36042729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15473591" y3="0.23768502" z3="3.77191572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29299039" y3="0.25878566" z3="4.06657969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.39119106" y3="-0.74548585" z3="3.61119754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44123118" y3="0.98829586" z3="3.24412009">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42479171" y3="0.43348952" z3="5.09202294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38234859" y3="0.41515035" z3="4.54318486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.3464417" y3="1.41030102" z3="5.60334329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.50540645" y3="-0.69512054" z3="6.12984642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.53448039" y3="-1.73590248" z3="8.21255215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.46470344" y3="-2.33324007" z3="8.17516681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.41719583" y3="-1.38334633" z3="9.26105665">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34769664" y3="-2.66590356" z3="7.89783411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.25324795" y3="-3.43934234" z3="8.68932472">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.41703637" y3="-2.06589389" z3="7.93516452">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46336171" y3="-3.3574249" z3="6.5394031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.57383017" y3="-2.58714169" z3="5.75610131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.407536" y3="-3.93030585" z3="6.5135008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.29292378" y3="-4.27893438" z3="6.18364369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.5381461" y3="-4.81891487" z3="5.24925908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.17892755" y3="-5.0561403" z3="6.9650025">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04053175" y3="-3.55376761" z3="5.99461562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.94348492" y3="-2.74734308" z3="5.24549274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.38737277" y3="-3.08882691" z3="6.93303486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.83277111" y3="-4.24487088" z3="5.65109788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.32380988" y3="-1.62074981" z3="5.93124501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.68450763" y3="-0.57641302" z3="7.27127728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87948861" y3="0.16572808" z3="7.26381318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79981977" y3="2.3333335" z3="7.70084402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50807526" y3="2.66805476" z3="6.91934611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96280357" y3="3.04787734" z3="7.74664077">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.3341434" y3="2.3607287" z3="8.6700219">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26713601" y3="0.93242726" z3="7.4047068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11203375" y3="0.2228317" z3="7.32806511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77331878" y3="0.92211658" z3="6.42039719">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28208196" y3="0.40697882" z3="8.44753002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15659602" y3="-0.68095852" z3="8.31943998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69814498" y3="0.56452342" z3="9.46724049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90824606" y3="1.07540856" z3="8.42222021">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6947051" y3="2.15754335" z3="7.8779493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24514797" y3="0.72729093" z3="9.25381281">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a41 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:-.5855,1.7987,5.2057;-.7774,2.6017,4.4684;.468,1.8836,5.531;-1.2268,1.9957,6.0821;-.8658,.4231,4.6012;-.6723,-.3549,5.3604;-.1547,.2377,3.7719;-2.293,.2588,4.0666;-2.3912,-.7455,3.6112;-2.4412,.9883,3.2441;-3.4248,.4335,5.092;-4.3823,.4152,4.5432;-3.3464,1.4103,5.6033;-3.5054,-.6951,6.1298;-2.5345,-1.7359,8.2126;-3.4647,-2.3332,8.1752;-2.4172,-1.3833,9.2611;-1.3477,-2.6659,7.8978;-1.2532,-3.4393,8.6893;-.417,-2.0659,7.9352;-1.4634,-3.3574,6.5394;-1.5738,-2.5871,5.7561;-2.4075,-3.9303,6.5135;-.2929,-4.2789,6.1836;-.5381,-4.8189,5.2493;-.1789,-5.0561,6.965;1.0405,-3.5538,5.9946;.9435,-2.7473,5.2455;1.3874,-3.0888,6.933;1.8328,-4.2449,5.6511;-4.3238,-1.6207,5.9312;-2.6845,-.5764,7.2713;-1.8795,.1657,7.2638;-6.7998,2.3333,7.7008;-7.5081,2.6681,6.9193;-5.9628,3.0479,7.7466;-7.3341,2.3607,8.67;-6.2671,.9324,7.4047;-7.112,.2228,7.3281;-5.7733,.9221,6.4204;-5.2821,.407,8.4475;-5.1566,-.681,8.3194;-5.6981,.5645,9.4672;-3.9082,1.0754,8.4222;-3.6947,2.1575,7.8779;-3.2451,.7273,9.2538;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723410313857</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001187430414 0.000264143243 0.033433270874 0.008517014683</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013381982 -0.000119340 0.000120473 0.000226726 0.000622746 0.001072274 0.001881465 0.002541199 0.004210771 0.004658219 0.005616450 0.006611374 0.008600190 0.009056164 0.009822567 0.010674593 0.011133371 0.012143936 0.014791973 0.016165181 0.017330386 0.019000684 0.020828680 0.023110316 0.023800498 0.026326420 0.028413312 0.030996347 0.038722329 0.040649565 0.042860610 0.048297725 0.049120871 0.050777688 0.051577580 0.052694910 0.055403691 0.056987934 0.057551976 0.059184380 0.059518862 0.061159239 0.063679221 0.064734006 0.067443242 0.068229213 0.068975482 0.073423433 0.075917087 0.076608278 0.080705959 0.081994101 0.083512423 0.084988107 0.086735681 0.090257519 0.098702472 0.099771935 0.105289469 0.109587933 0.114654365 0.117237438 0.117582166 0.118113530 0.124445873 0.127085253 0.137917780 0.139571210 0.142044073 0.147441013 0.149428107 0.152573066 0.160284533 0.165353001 0.177747067 0.179133975 0.181726011 0.185966781 0.187657834 0.202455022 0.204887709 0.215566053 0.221759882 0.228338475 0.231778243 0.244776529 0.264021700 0.272965795 0.296700605 0.326380955 0.330607634 0.341216764 0.372534540 0.435901682 0.451515380 0.481118477 0.526197756 0.586099293 0.621214600 0.628533135 0.661507080 0.701236566 0.740710037 0.750334355 0.759091058 0.773616718 0.777392875 0.793636621 0.800394377 0.810141741 0.819645440 0.824812278 0.828210165 0.841618259 0.855238429 0.864187195 0.873979559 0.882419138 0.907180934 0.912487091 0.915612564 0.927534054 0.930706539 0.937682254 0.943134385 0.970255804 0.994478015 0.996583113 1.017629517 1.061619700 1.433069765 1.522822499</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">269</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.5968687" y3="1.81452392" z3="5.20309671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.79490239" y3="2.61413469" z3="4.46432632">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.45535955" y3="1.90896714" z3="5.52785125">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.23918374" y3="2.00813269" z3="6.0799206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8670024" y3="0.435921" z3="4.60110339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66834954" y3="-0.33965942" z3="5.36141715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15438065" y3="0.25427933" z3="3.77244311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29293739" y3="0.2607033" z3="4.06591574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3836965" y3="-0.74498732" z3="3.61291621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.44538377" y3="0.9877353" z3="3.24191204">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42650048" y3="0.43059637" z3="5.09004822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38423898" y3="0.40633831" z3="4.54059314">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.35411665" y3="1.4087542" z3="5.60005451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.5018426" y3="-0.69635411" z3="6.13007103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.52631626" y3="-1.73045113" z3="8.21366371">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.45715179" y3="-2.3272442" z3="8.18276031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.40380209" y3="-1.37459582" z3="9.26007046">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.34209811" y3="-2.66232238" z3="7.89594173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24667306" y3="-3.4374474" z3="8.68700189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.4100239" y3="-2.06465109" z3="7.93239458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46124177" y3="-3.35232307" z3="6.53728921">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.56109425" y3="-2.58016272" z3="5.75315508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41200282" y3="-3.91312935" z3="6.50727111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30063183" y3="-4.28741669" z3="6.18486141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.54707677" y3="-4.82192131" z3="5.24803287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.19922142" y3="-5.06858849" z3="6.9650883">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04267517" y3="-3.57877314" z3="6.00497609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.95821676" y3="-2.76907032" z3="5.2564745">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39199275" y3="-3.11947633" z3="6.946512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82783334" y3="-4.27830415" z3="5.66460383">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31891696" y3="-1.62398062" z3="5.93533736">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6804305" y3="-0.57280957" z3="7.27047711">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8765504" y3="0.16988413" z3="7.26063828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79982571" y3="2.33259404" z3="7.70559117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50724976" y3="2.67114886" z3="6.92623683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96328016" y3="3.04741931" z3="7.75649807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33467857" y3="2.35484101" z3="8.67538702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26676291" y3="0.93283633" z3="7.40195295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.11136353" y3="0.22363835" z3="7.32204582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77311031" y3="0.92865133" z3="6.41724024">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.28100685" y3="0.40195203" z3="8.4413759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15432482" y3="-0.68442053" z3="8.30504989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69679848" y3="0.55164882" z3="9.4620327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90760557" y3="1.07236387" z3="8.41861937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69555632" y3="2.15577075" z3="7.87543999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24584766" y3="0.72571031" z3="9.25219903">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.5969,1.8145,5.2031;-.7949,2.6141,4.4643;.4554,1.909,5.5279;-1.2392,2.0081,6.0799;-.867,.4359,4.6011;-.6683,-.3397,5.3614;-.1544,.2543,3.7724;-2.2929,.2607,4.0659;-2.3837,-.745,3.6129;-2.4454,.9877,3.2419;-3.4265,.4306,5.09;-4.3842,.4063,4.5406;-3.3541,1.4088,5.6001;-3.5018,-.6964,6.1301;-2.5263,-1.7305,8.2137;-3.4572,-2.3272,8.1828;-2.4038,-1.3746,9.2601;-1.3421,-2.6623,7.8959;-1.2467,-3.4374,8.687;-.41,-2.0647,7.9324;-1.4612,-3.3523,6.5373;-1.5611,-2.5802,5.7532;-2.412,-3.9131,6.5073;-.3006,-4.2874,6.1849;-.5471,-4.8219,5.248;-.1992,-5.0686,6.9651;1.0427,-3.5788,6.005;.9582,-2.7691,5.2565;1.392,-3.1195,6.9465;1.8278,-4.2783,5.6646;-4.3189,-1.624,5.9353;-2.6804,-.5728,7.2705;-1.8766,.1699,7.2606;-6.7998,2.3326,7.7056;-7.5072,2.6711,6.9262;-5.9633,3.0474,7.7565;-7.3347,2.3548,8.6754;-6.2668,.9328,7.402;-7.1114,.2236,7.322;-5.7731,.9287,6.4172;-5.281,.402,8.4414;-5.1543,-.6844,8.305;-5.6968,.5516,9.462;-3.9076,1.0724,8.4186;-3.6956,2.1558,7.8754;-3.2458,.7257,9.2522;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723413931009</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000865639377 0.000213679589 0.030081345752 0.008509694303</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012862777 -0.000111624 0.000240475 0.000297448 0.000512732 0.001051591 0.001869954 0.002543530 0.003547185 0.004630235 0.005599344 0.006614918 0.008566231 0.008736460 0.009739466 0.010622769 0.011128490 0.012141397 0.014784709 0.016145169 0.017331233 0.018957495 0.020671728 0.023111569 0.023753219 0.026332559 0.028407696 0.030993763 0.038716956 0.040646804 0.042866696 0.048294893 0.049080297 0.050796987 0.051567656 0.052703093 0.055404898 0.057008624 0.057557427 0.059176911 0.059533947 0.061160573 0.063690787 0.064734516 0.067451747 0.068234419 0.068996146 0.073372474 0.075896199 0.076585603 0.080719726 0.081995454 0.083552753 0.084991555 0.086785494 0.090264256 0.098735281 0.099758324 0.105325520 0.109594819 0.114630528 0.117175091 0.117611903 0.117882764 0.124442016 0.127095070 0.137731903 0.139578432 0.142046244 0.147449654 0.149302124 0.152564566 0.160248115 0.165340789 0.177749837 0.178925305 0.181710130 0.186004314 0.187670490 0.202424063 0.204903164 0.215518633 0.221758658 0.228344043 0.231586888 0.244773559 0.264047972 0.272888026 0.296712299 0.326379031 0.330655301 0.341051988 0.372535830 0.435899541 0.451537440 0.481128543 0.526224399 0.586106140 0.620955349 0.628515798 0.661523372 0.701214694 0.740705944 0.750348134 0.759091103 0.773676933 0.777393546 0.793639748 0.800397464 0.810108149 0.819561129 0.824835017 0.828198823 0.841683867 0.855243199 0.864165814 0.874020260 0.882437663 0.907184970 0.912514243 0.915589654 0.927373020 0.930696967 0.937621199 0.942873695 0.970266498 0.994403153 0.996564332 1.017367459 1.061198409 1.433072573 1.522814926</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">270</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.61244837" y3="1.83158685" z3="5.20940137">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.81826534" y3="2.63220409" z3="4.47340423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.43945794" y3="1.9341597" z3="5.5341956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.25674574" y3="2.01644034" z3="6.08646654">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8691423" y3="0.45269142" z3="4.60243649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.66261004" y3="-0.32342555" z3="5.36013539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15485841" y3="0.28085816" z3="3.77297823">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29288818" y3="0.26551454" z3="4.06658011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.37508791" y3="-0.74056979" z3="3.61236892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45123658" y3="0.99177315" z3="3.24288124">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.42909412" y3="0.42602315" z3="5.08955984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38534774" y3="0.39259811" z3="4.53888008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.36548574" y3="1.40534415" z3="5.59844896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49828005" y3="-0.69932822" z3="6.13154572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.516784" y3="-1.72654879" z3="8.21617899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44829976" y3="-2.32257642" z3="8.19235345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38810083" y3="-1.36795017" z3="9.26123191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33547834" y3="-2.66163783" z3="7.89553335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24129796" y3="-3.43480387" z3="8.68725322">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40167732" y3="-2.0664021" z3="7.9279198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.46092563" y3="-3.35368665" z3="6.53824747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55394388" y3="-2.58273273" z3="5.75303982">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4163727" y3="-3.90696485" z3="6.5100992">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30767367" y3="-4.29852084" z3="6.1873301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55851511" y3="-4.83084508" z3="5.25000426">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.21471846" y3="-5.08012118" z3="6.96733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04201473" y3="-3.60119204" z3="6.00885533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.965486" y3="-2.7882822" z3="5.2641012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39522209" y3="-3.14955768" z3="6.95154038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82025534" y3="-4.30701369" z3="5.66370935">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31369904" y3="-1.62919765" z3="5.94142649">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67479564" y3="-0.571434" z3="7.27045308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.87210427" y3="0.17294989" z3="7.25701185">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.7984835" y3="2.33124413" z3="7.70401161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5072068" y3="2.67052835" z3="6.92482541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.96274917" y3="3.04712843" z3="7.7546802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.33271529" y3="2.35002647" z3="8.67382561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26361596" y3="0.93354211" z3="7.39699202">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10724036" y3="0.22289558" z3="7.31526971">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.770686" y3="0.93278128" z3="6.41186802">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27671097" y3="0.40156916" z3="8.4348005">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15034753" y3="-0.68539843" z3="8.29680129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.69164787" y3="0.54903385" z3="9.4565071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90368454" y3="1.07273495" z3="8.41166548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6921107" y3="2.15519817" z3="7.86594241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24332912" y3="0.72981994" z3="9.24779692">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6124,1.8316,5.2094;-.8183,2.6322,4.4734;.4395,1.9342,5.5342;-1.2567,2.0164,6.0865;-.8691,.4527,4.6024;-.6626,-.3234,5.3601;-.1549,.2809,3.773;-2.2929,.2655,4.0666;-2.3751,-.7406,3.6124;-2.4512,.9918,3.2429;-3.4291,.426,5.0896;-4.3853,.3926,4.5389;-3.3655,1.4053,5.5984;-3.4983,-.6993,6.1315;-2.5168,-1.7265,8.2162;-3.4483,-2.3226,8.1924;-2.3881,-1.368,9.2612;-1.3355,-2.6616,7.8955;-1.2413,-3.4348,8.6873;-.4017,-2.0664,7.9279;-1.4609,-3.3537,6.5382;-1.5539,-2.5827,5.753;-2.4164,-3.907,6.5101;-.3077,-4.2985,6.1873;-.5585,-4.8308,5.25;-.2147,-5.0801,6.9673;1.042,-3.6012,6.0089;.9655,-2.7883,5.2641;1.3952,-3.1496,6.9515;1.8203,-4.307,5.6637;-4.3137,-1.6292,5.9414;-2.6748,-.5714,7.2705;-1.8721,.1729,7.257;-6.7985,2.3312,7.704;-7.5072,2.6705,6.9248;-5.9627,3.0471,7.7547;-7.3327,2.35,8.6738;-6.2636,.9335,7.397;-7.1072,.2229,7.3153;-5.7707,.9328,6.4119;-5.2767,.4016,8.4348;-5.1503,-.6854,8.2968;-5.6916,.549,9.4565;-3.9037,1.0727,8.4117;-3.6921,2.1552,7.8659;-3.2433,.7298,9.2478;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723416269097</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000878502809 0.000224762265 0.029576033729 0.008481078330</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012868308 -0.000045232 0.000232603 0.000303944 0.000560091 0.001062518 0.001871717 0.002544257 0.003551296 0.004630175 0.005598931 0.006616239 0.008566353 0.008740540 0.009739431 0.010622121 0.011129035 0.012141044 0.014785633 0.016145807 0.017333983 0.018958362 0.020672073 0.023111181 0.023752805 0.026338247 0.028409565 0.030997882 0.038718095 0.040647239 0.042866475 0.048295452 0.049086091 0.050807652 0.051570478 0.052709647 0.055410460 0.057009519 0.057558282 0.059176830 0.059534154 0.061167302 0.063697136 0.064736059 0.067452188 0.068236432 0.069001555 0.073371822 0.075897162 0.076585910 0.080720789 0.082000443 0.083558530 0.084994087 0.086818155 0.090261161 0.098737583 0.099759118 0.105332287 0.109597882 0.114628834 0.117177686 0.117615732 0.117886842 0.124444002 0.127095828 0.137731902 0.139579216 0.142059720 0.147450872 0.149315167 0.152566361 0.160250155 0.165341760 0.177750314 0.178927222 0.181719740 0.186007911 0.187668801 0.202427969 0.204905870 0.215518768 0.221765518 0.228350430 0.231591293 0.244774093 0.264061244 0.272892571 0.296714297 0.326382161 0.330668538 0.341088581 0.372536521 0.435900553 0.451541836 0.481133251 0.526236624 0.586126155 0.621002217 0.628516069 0.661523375 0.701215567 0.740706851 0.750376468 0.759098155 0.773677276 0.777397548 0.793641366 0.800404946 0.810108966 0.819565489 0.824840975 0.828202650 0.841687028 0.855243110 0.864195315 0.874046332 0.882504928 0.907185681 0.912516565 0.915606074 0.927372108 0.930728651 0.937648569 0.942890162 0.970279777 0.994430143 0.996574417 1.017399081 1.061226844 1.433073342 1.522822247</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">271</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62797539" y3="1.85111414" z3="5.20711205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.84199282" y3="2.64979155" z3="4.47149333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.4228898" y3="1.96373573" z3="5.53097875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27287712" y3="2.02986528" z3="6.08504441">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87273549" y3="0.46956959" z3="4.6001743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65896507" y3="-0.30515041" z3="5.35736908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1573876" y3="0.30407526" z3="3.77050788">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29515213" y3="0.26972977" z3="4.0644605">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.3690091" y3="-0.73772579" z3="3.61187879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4588035" y3="0.99335344" z3="3.2396939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43261382" y3="0.42276888" z3="5.0864281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38896346" y3="0.3844106" z3="4.53563012">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37445537" y3="1.40245532" z3="5.59560722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49676405" y3="-0.70281989" z3="6.12873676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51275184" y3="-1.72736927" z3="8.21315242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44500224" y3="-2.32237248" z3="8.19113476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38350773" y3="-1.36588079" z3="9.25660511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33295373" y3="-2.66433533" z3="7.89427146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24011115" y3="-3.43908625" z3="8.68616078">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39766976" y3="-2.07126616" z3="7.9287716">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45703502" y3="-3.35489766" z3="6.53630171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.5404588" y3="-2.58249248" z3="5.75038566">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41671127" y3="-3.90019604" z3="6.50257501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30990466" y3="-4.30907422" z3="6.1913668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55862082" y3="-4.83857133" z3="5.25230286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.22784045" y3="-5.09239868" z3="6.97167027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04663682" y3="-3.62313817" z3="6.02213598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98121268" y3="-2.80980352" z3="5.27577059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3977409" y3="-3.17313863" z3="6.9673091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82186023" y3="-4.33478078" z3="5.68405008">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31336062" y3="-1.63261145" z3="5.94169995">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67046244" y3="-0.57427143" z3="7.26509016">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86877611" y3="0.17037252" z3="7.25144899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79362736" y3="2.33494553" z3="7.70699053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50356402" y3="2.67587507" z3="6.9311502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95664017" y3="3.04925499" z3="7.75727894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32474196" y3="2.35396795" z3="8.6786356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26201466" y3="0.93597908" z3="7.39674967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10727739" y3="0.22780749" z3="7.3152568">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77060454" y3="0.9363022" z3="6.41106708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27460168" y3="0.39961173" z3="8.43179215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14742303" y3="-0.68570169" z3="8.28713538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68887641" y3="0.54080483" z3="9.45421615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.90176208" y3="1.07125226" z3="8.41040902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.69029959" y3="2.15413773" z3="7.86563118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.24001478" y3="0.72635773" z3="9.24425706">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.628,1.8511,5.2071;-.842,2.6498,4.4715;.4229,1.9637,5.531;-1.2729,2.0299,6.085;-.8727,.4696,4.6002;-.659,-.3052,5.3574;-.1574,.3041,3.7705;-2.2952,.2697,4.0645;-2.369,-.7377,3.6119;-2.4588,.9934,3.2397;-3.4326,.4228,5.0864;-4.389,.3844,4.5356;-3.3745,1.4025,5.5956;-3.4968,-.7028,6.1287;-2.5128,-1.7274,8.2132;-3.445,-2.3224,8.1911;-2.3835,-1.3659,9.2566;-1.333,-2.6643,7.8943;-1.2401,-3.4391,8.6862;-.3977,-2.0713,7.9288;-1.457,-3.3549,6.5363;-1.5405,-2.5825,5.7504;-2.4167,-3.9002,6.5026;-.3099,-4.3091,6.1914;-.5586,-4.8386,5.2523;-.2278,-5.0924,6.9717;1.0466,-3.6231,6.0221;.9812,-2.8098,5.2758;1.3977,-3.1731,6.9673;1.8219,-4.3348,5.6841;-4.3134,-1.6326,5.9417;-2.6705,-.5743,7.2651;-1.8688,.1704,7.2514;-6.7936,2.3349,7.707;-7.5036,2.6759,6.9312;-5.9566,3.0493,7.7573;-7.3247,2.354,8.6786;-6.262,.936,7.3967;-7.1073,.2278,7.3153;-5.7706,.9363,6.4111;-5.2746,.3996,8.4318;-5.1474,-.6857,8.2871;-5.6889,.5408,9.4542;-3.9018,1.0713,8.4104;-3.6903,2.1541,7.8656;-3.24,.7264,9.2443;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723417343554</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000896442819 0.000215241078 0.031643256677 0.008471280348</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012872753 -0.000068606 0.000222808 0.000303915 0.000579255 0.001064282 0.001879523 0.002543822 0.003557206 0.004631080 0.005600671 0.006613566 0.008566879 0.008742151 0.009740737 0.010621487 0.011130112 0.012140368 0.014787613 0.016146095 0.017334540 0.018964177 0.020672839 0.023111340 0.023753820 0.026345223 0.028413773 0.031004354 0.038718398 0.040647366 0.042866347 0.048295267 0.049093420 0.050818179 0.051572606 0.052720674 0.055415587 0.057023408 0.057563220 0.059177491 0.059535497 0.061170362 0.063702740 0.064735686 0.067453861 0.068241521 0.069003948 0.073372680 0.075898082 0.076586686 0.080721760 0.082001663 0.083562701 0.085000047 0.086844407 0.090265425 0.098738017 0.099761180 0.105337050 0.109602202 0.114628913 0.117178247 0.117621356 0.117893461 0.124448787 0.127095120 0.137732787 0.139580124 0.142066970 0.147452259 0.149320928 0.152571188 0.160252471 0.165343497 0.177750718 0.178931274 0.181730343 0.186018655 0.187668435 0.202433429 0.204920930 0.215520236 0.221768403 0.228356514 0.231597073 0.244773704 0.264075504 0.272897137 0.296728115 0.326383157 0.330700134 0.341131160 0.372537209 0.435901535 0.451541691 0.481134978 0.526247041 0.586137681 0.621014954 0.628516054 0.661525106 0.701216195 0.740715504 0.750391500 0.759102194 0.773679066 0.777400974 0.793641730 0.800405599 0.810110376 0.819569692 0.824843921 0.828208228 0.841687899 0.855246030 0.864208581 0.874080014 0.882567250 0.907186504 0.912518108 0.915614190 0.927386449 0.930735360 0.937683309 0.942913366 0.970282247 0.994431106 0.996574037 1.017451848 1.061248212 1.433076953 1.522826923</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">272</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64725055" y3="1.87104645" z3="5.20998709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.87205437" y3="2.66868855" z3="4.47643541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40294613" y3="1.99537899" z3="5.53200329">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.29295496" y3="2.0400977" z3="6.08941779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87590541" y3="0.48874826" z3="4.59977834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65287002" y3="-0.28527355" z3="5.35492414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15914198" y3="0.33372142" z3="3.76918487">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29598299" y3="0.27462779" z3="4.06392493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35966476" y3="-0.73322587" z3="3.61101229">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46672769" y3="0.99701282" z3="3.2390958">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.4356384" y3="0.41842809" z3="5.08546205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39090904" y3="0.37389876" z3="4.53365594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38453528" y3="1.39830162" z3="5.59472769">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49598208" y3="-0.70716949" z3="6.12794499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50860549" y3="-1.73029772" z3="8.2117578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44148219" y3="-2.32430064" z3="8.19160843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37760343" y3="-1.36790438" z3="9.25533807">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33004601" y3="-2.66971506" z3="7.89405887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.2412913" y3="-3.44309585" z3="8.68635175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39383563" y3="-2.07840154" z3="7.92892458">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.454564" y3="-3.36120953" z3="6.53654171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.53211774" y3="-2.58957421" z3="5.75003576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41635441" y3="-3.90234739" z3="6.50134983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31085478" y3="-4.32077618" z3="6.19535551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55969741" y3="-4.84935683" z3="5.25550094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.23545464" y3="-5.10393377" z3="6.97581344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04927192" y3="-3.64171138" z3="6.03035332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.9909494" y3="-2.82852245" z3="5.28417629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39885367" y3="-3.19385391" z3="6.97619714">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82130741" y3="-4.35791113" z3="5.69338358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31388082" y3="-1.63656884" z3="5.94433191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66620573" y3="-0.57888386" z3="7.26171143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86539672" y3="0.16749109" z3="7.24643614">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78709615" y3="2.33866864" z3="7.70542073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49965729" y3="2.67983526" z3="6.93057689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94862564" y3="3.05169305" z3="7.75040683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31498871" y3="2.35983243" z3="8.67869063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25912963" y3="0.93903608" z3="7.39528105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10583257" y3="0.23186432" z3="7.31608603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76996454" y3="0.93731055" z3="6.40811612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2704267" y3="0.40099715" z3="8.42818768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14500445" y3="-0.68473706" z3="8.28210067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68287879" y3="0.54176455" z3="9.45208128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89748094" y3="1.07170474" z3="8.40596895">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.6840668" y3="2.15280089" z3="7.85899517">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23513731" y3="0.72627767" z3="9.23919509">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6473,1.871,5.21;-.8721,2.6687,4.4764;.4029,1.9954,5.532;-1.293,2.0401,6.0894;-.8759,.4887,4.5998;-.6529,-.2853,5.3549;-.1591,.3337,3.7692;-2.296,.2746,4.0639;-2.3597,-.7332,3.611;-2.4667,.997,3.2391;-3.4356,.4184,5.0855;-4.3909,.3739,4.5337;-3.3845,1.3983,5.5947;-3.496,-.7072,6.1279;-2.5086,-1.7303,8.2118;-3.4415,-2.3243,8.1916;-2.3776,-1.3679,9.2553;-1.33,-2.6697,7.8941;-1.2413,-3.4431,8.6864;-.3938,-2.0784,7.9289;-1.4546,-3.3612,6.5365;-1.5321,-2.5896,5.75;-2.4164,-3.9023,6.5013;-.3109,-4.3208,6.1954;-.5597,-4.8494,5.2555;-.2355,-5.1039,6.9758;1.0493,-3.6417,6.0304;.9909,-2.8285,5.2842;1.3989,-3.1939,6.9762;1.8213,-4.3579,5.6934;-4.3139,-1.6366,5.9443;-2.6662,-.5789,7.2617;-1.8654,.1675,7.2464;-6.7871,2.3387,7.7054;-7.4997,2.6798,6.9306;-5.9486,3.0517,7.7504;-7.315,2.3598,8.6787;-6.2591,.939,7.3953;-7.1058,.2319,7.3161;-5.77,.9373,6.4081;-5.2704,.401,8.4282;-5.145,-.6847,8.2821;-5.6829,.5418,9.4521;-3.8975,1.0717,8.406;-3.6841,2.1528,7.859;-3.2351,.7263,9.2392;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723418158317</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000962590416 0.000206963283 0.026848396227 0.008520487736</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013024084 -0.000071734 0.000225091 0.000265773 0.000569078 0.000815692 0.001611474 0.002680971 0.003621670 0.004544514 0.005563725 0.006801314 0.008402741 0.008742162 0.009460780 0.010522030 0.011119028 0.012145574 0.014812642 0.016173417 0.017312894 0.018900665 0.020626057 0.023110203 0.023757010 0.026281230 0.028410871 0.031005568 0.038677160 0.040647968 0.042864772 0.048300316 0.049076089 0.050789448 0.051570397 0.052749480 0.055418415 0.057016223 0.057564742 0.059173048 0.059541147 0.061128246 0.063703295 0.064738576 0.067453056 0.068155831 0.068987077 0.073372914 0.075824129 0.076568019 0.080733901 0.082018698 0.083576433 0.084995470 0.086888791 0.090235423 0.098739329 0.099763038 0.105347454 0.109604133 0.114627069 0.117177086 0.117602334 0.117911783 0.124284864 0.127102120 0.137649958 0.139580649 0.142052161 0.147498074 0.149224277 0.152565439 0.160095295 0.165342307 0.177725698 0.178946657 0.181746242 0.186017794 0.187671023 0.201680446 0.204925175 0.215447015 0.221748022 0.228334430 0.231603146 0.244769921 0.264088930 0.272882076 0.296325395 0.326338763 0.330700821 0.341153343 0.372544031 0.435908272 0.451540779 0.481150313 0.526257699 0.586161854 0.621044500 0.628537432 0.661521703 0.701218015 0.740555581 0.750404658 0.759095339 0.773681545 0.777389791 0.793595871 0.800404310 0.810116854 0.819247327 0.824845496 0.828205194 0.841679177 0.855256296 0.863834588 0.874094645 0.882669947 0.907132733 0.912500038 0.915649846 0.927375665 0.930736496 0.937693861 0.942942795 0.970290504 0.993787705 0.996288032 1.017163555 1.061284090 1.433078493 1.522783626</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">273</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.66470984" y3="1.88829168" z3="5.21496838">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.89677851" y3="2.6870189" z3="4.48461459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.38385133" y3="2.02177592" z3="5.53877979">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.31326345" y3="2.0474177" z3="6.09401264">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87922911" y3="0.50544489" z3="4.59893159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64864565" y3="-0.26948698" z3="5.35100496">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16032893" y3="0.36056981" z3="3.76826451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2968242" y3="0.27841239" z3="4.06126312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35118649" y3="-0.73037305" z3="3.60824355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47216724" y3="0.99847283" z3="3.23601492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43929841" y3="0.41243832" z3="5.08029127">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39340592" y3="0.36038874" z3="4.52709813">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39609886" y3="1.3929169" z3="5.58978049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49387566" y3="-0.71237894" z3="6.12437071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50376244" y3="-1.73019144" z3="8.20977955">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43725694" y3="-2.32351588" z3="8.19282725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37199891" y3="-1.36358241" z3="9.25106146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32667177" y3="-2.6716796" z3="7.89431574">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23770985" y3="-3.44448784" z3="8.68852037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38899854" y3="-2.08208955" z3="7.92779462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45202744" y3="-3.36554179" z3="6.53810694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.52458848" y3="-2.59475716" z3="5.74962385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41675686" y3="-3.90163335" z3="6.502072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31277288" y3="-4.33193507" z3="6.2012512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.56155287" y3="-4.86002869" z3="5.26122697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.24337712" y3="-5.11485231" z3="6.98283679">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05169614" y3="-3.66040013" z3="6.03919443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.99823732" y3="-2.84564778" z3="5.29358717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4030402" y3="-3.21521304" z3="6.98678812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.8209939" y3="-4.37983466" z3="5.7045315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31264913" y3="-1.64222751" z3="5.94576189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66183846" y3="-0.58132307" z3="7.25629739">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86037911" y3="0.16326079" z3="7.23894803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78360694" y3="2.34406872" z3="7.71123389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50122431" y3="2.68824711" z3="6.94374761">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94504691" y3="3.05707131" z3="7.7543656">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.30442937" y3="2.36127299" z3="8.68862014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25697867" y3="0.94478575" z3="7.39236576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10449009" y3="0.23922109" z3="7.31196672">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.77055008" y3="0.94867274" z3="6.40411637">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26629784" y3="0.39963426" z3="8.42008237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14201845" y3="-0.68500759" z3="8.2658567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67649697" y3="0.53249639" z3="9.44547366">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89238438" y3="1.06897873" z3="8.39727962">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67899562" y3="2.14980463" z3="7.84868439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23111499" y3="0.72598151" z3="9.23193146">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6647,1.8883,5.215;-.8968,2.687,4.4846;.3839,2.0218,5.5388;-1.3133,2.0474,6.094;-.8792,.5054,4.5989;-.6486,-.2695,5.351;-.1603,.3606,3.7683;-2.2968,.2784,4.0613;-2.3512,-.7304,3.6082;-2.4722,.9985,3.236;-3.4393,.4124,5.0803;-4.3934,.3604,4.5271;-3.3961,1.3929,5.5898;-3.4939,-.7124,6.1244;-2.5038,-1.7302,8.2098;-3.4373,-2.3235,8.1928;-2.372,-1.3636,9.2511;-1.3267,-2.6717,7.8943;-1.2377,-3.4445,8.6885;-.389,-2.0821,7.9278;-1.452,-3.3655,6.5381;-1.5246,-2.5948,5.7496;-2.4168,-3.9016,6.5021;-.3128,-4.3319,6.2013;-.5616,-4.86,5.2612;-.2434,-5.1149,6.9828;1.0517,-3.6604,6.0392;.9982,-2.8456,5.2936;1.403,-3.2152,6.9868;1.821,-4.3798,5.7045;-4.3126,-1.6422,5.9458;-2.6618,-.5813,7.2563;-1.8604,.1633,7.2389;-6.7836,2.3441,7.7112;-7.5012,2.6882,6.9437;-5.945,3.0571,7.7544;-7.3044,2.3613,8.6886;-6.257,.9448,7.3924;-7.1045,.2392,7.312;-5.7706,.9487,6.4041;-5.2663,.3996,8.4201;-5.142,-.685,8.2659;-5.6765,.5325,9.4455;-3.8924,1.069,8.3973;-3.679,2.1498,7.8487;-3.2311,.726,9.2319;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723413738209</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001081441822 0.000244183084 0.030113779538 0.008521801209</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013032551 -0.000137044 0.000225628 0.000331940 0.000616849 0.000818965 0.001628535 0.002684791 0.003628907 0.004547932 0.005563522 0.006803428 0.008405185 0.008744488 0.009465051 0.010522577 0.011123372 0.012143978 0.014811750 0.016175890 0.017314850 0.018917226 0.020625475 0.023116751 0.023760105 0.026284902 0.028412924 0.031011149 0.038681419 0.040648051 0.042864844 0.048300649 0.049082955 0.050801748 0.051572284 0.052770787 0.055420048 0.057041932 0.057567806 0.059177660 0.059550796 0.061132779 0.063709113 0.064745662 0.067461239 0.068164887 0.068989312 0.073373096 0.075827228 0.076569267 0.080734211 0.082020373 0.083581198 0.085002959 0.086913346 0.090244639 0.098741694 0.099764374 0.105364799 0.109605163 0.114630459 0.117179443 0.117611105 0.117918182 0.124294770 0.127103762 0.137652486 0.139585968 0.142054414 0.147508478 0.149224277 0.152567070 0.160101317 0.165346177 0.177726023 0.178953749 0.181753667 0.186023150 0.187671449 0.201690738 0.204938027 0.215449953 0.221753658 0.228343182 0.231615982 0.244768462 0.264100256 0.272886961 0.296334407 0.326341146 0.330734264 0.341184133 0.372544562 0.435908495 0.451546136 0.481150463 0.526261941 0.586177423 0.621060308 0.628538341 0.661522783 0.701218633 0.740573161 0.750430731 0.759102589 0.773683012 0.777391478 0.793596233 0.800405310 0.810124813 0.819249891 0.824845598 0.828205799 0.841679942 0.855283083 0.863842455 0.874150543 0.882768349 0.907133393 0.912503080 0.915671252 0.927378143 0.930737690 0.937699283 0.942990564 0.970297599 0.993787701 0.996288954 1.017221465 1.061332927 1.433083766 1.522810324</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">274</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.68052036" y3="1.90652567" z3="5.21304297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.92169108" y3="2.69974534" z3="4.48026986">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.36723186" y3="2.0518897" z3="5.5341797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32927142" y3="2.06163676" z3="6.09294386">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88210777" y3="0.52067161" z3="4.60155143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64415774" y3="-0.24991617" z3="5.3554102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16258599" y3="0.38054212" z3="3.77097936">
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                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2977869" y3="0.28005195" z3="4.0653035">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34361741" y3="-0.73001156" z3="3.61564298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.4800883" y3="0.99687308" z3="3.23787179">
                           <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>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">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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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31007904" y3="-1.64507709" z3="5.95296339">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65767438" y3="-0.58218416" z3="7.25952492">
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                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85844784" y3="0.16558933" z3="7.24025378">
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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="-7.30533616" y3="2.36385656" z3="8.67605789">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.253997" y3="0.94296267" z3="7.38942285">
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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76579408" y3="0.94247706" z3="6.40166587">
                           <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="-5.14179952" y3="-0.68474807" z3="8.27005994">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67623396" y3="2.149338" z3="7.84970929">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23023053" y3="0.72502126" z3="9.23383939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6805,1.9065,5.213;-.9217,2.6997,4.4803;.3672,2.0519,5.5342;-1.3293,2.0616,6.0929;-.8821,.5207,4.6016;-.6442,-.2499,5.3554;-.1626,.3805,3.771;-2.2978,.2801,4.0653;-2.3436,-.73,3.6156;-2.4801,.9969,3.2379;-3.4407,.4096,5.0847;-4.3948,.3537,4.5317;-3.402,1.3903,5.5932;-3.4921,-.7143,6.1295;-2.4957,-1.7303,8.2126;-3.4295,-2.323,8.2008;-2.3573,-1.3638,9.2539;-1.3207,-2.6733,7.8917;-1.2327,-3.4472,8.6837;-.3825,-2.0853,7.9248;-1.4501,-3.364,6.5342;-1.5149,-2.5913,5.7475;-2.4194,-3.8916,6.4964;-.3188,-4.3398,6.1973;-.5688,-4.861,5.2538;-.261,-5.1273,6.975;1.0533,-3.6815,6.0456;1.0135,-2.8642,5.3027;1.4019,-3.2436,6.996;1.8165,-4.4087,5.7107;-4.3101,-1.6451,5.953;-2.6577,-.5822,7.2595;-1.8584,.1656,7.2403;-6.7785,2.343,7.7022;-7.4914,2.6868,6.9289;-5.9391,3.055,7.7472;-7.3053,2.3639,8.6761;-6.254,.943,7.3894;-7.102,.2375,7.3099;-5.7658,.9425,6.4017;-5.2653,.4009,8.4201;-5.1418,-.6847,8.2701;-5.6764,.5393,9.4442;-3.8912,1.0694,8.3988;-3.6762,2.1493,7.8497;-3.2302,.725,9.2338;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723411707681</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001340541194 0.000282396234 0.015375774179 0.004142113915</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013029489 -0.000128505 0.000240696 0.000327124 0.000606006 0.000811581 0.001665918 0.002700947 0.003633215 0.004550655 0.005563251 0.006801895 0.008404457 0.008754417 0.009467729 0.010521711 0.011131458 0.012142938 0.014811627 0.016181756 0.017320724 0.018927978 0.020626540 0.023122320 0.023758746 0.026291544 0.028413059 0.031015806 0.038690733 0.040648038 0.042866434 0.048299933 0.049088247 0.050806401 0.051573582 0.052792972 0.055422245 0.057064637 0.057567509 0.059187954 0.059566799 0.061135556 0.063717368 0.064756726 0.067465021 0.068161289 0.068990697 0.073372932 0.075825780 0.076570264 0.080734637 0.082021494 0.083589137 0.085004944 0.086922961 0.090238532 0.098748142 0.099766748 0.105393055 0.109604369 0.114631648 0.117178062 0.117635221 0.117924642 0.124296145 0.127106695 0.137659695 0.139594567 0.142054840 0.147527740 0.149224854 0.152576780 0.160107389 0.165350480 0.177726133 0.178957536 0.181762674 0.186023286 0.187670557 0.201697094 0.204946354 0.215459457 0.221769778 0.228354725 0.231624514 0.244770193 0.264105268 0.272889337 0.296328362 0.326343398 0.330753161 0.341196973 0.372546377 0.435911229 0.451573010 0.481150202 0.526262530 0.586195684 0.621085297 0.628544191 0.661523958 0.701219101 0.740570513 0.750461398 0.759116532 0.773684735 0.777395245 0.793596086 0.800411599 0.810135823 0.819253821 0.824846969 0.828212267 0.841683772 0.855323426 0.863886790 0.874208107 0.882909426 0.907134003 0.912504232 0.915707632 0.927412262 0.930739900 0.937698261 0.943011558 0.970296829 0.993788193 0.996292603 1.017286434 1.061346041 1.433093891 1.522841520</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">275</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.68234034" y3="1.9094605" z3="5.2132429">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.92372632" y3="2.70303704" z3="4.48052734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.36484952" y3="2.05554373" z3="5.53580252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33201744" y3="2.06423849" z3="6.09226547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.88234659" y3="0.52289308" z3="4.60152624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64354056" y3="-0.24723298" z3="5.35577796">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16252563" y3="0.38301218" z3="3.77093298">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29759033" y3="0.27982433" z3="4.06511489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34266609" y3="-0.73137185" z3="3.6168584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47972607" y3="0.99432377" z3="3.23650916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.44090062" y3="0.40860026" z3="5.08382242">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39461665" y3="0.34938755" z3="4.53101304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.40340563" y3="1.39032753" z3="5.59113492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48870344" y3="-0.71423292" z3="6.1302409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48936381" y3="-1.72506645" z3="8.21447889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42346693" y3="-2.31775395" z3="8.20771708">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.34741897" y3="-1.35656301" z3="9.25377104">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31632352" y3="-2.6688835" z3="7.89015433">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22633376" y3="-3.44381051" z3="8.68168866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37679747" y3="-2.08216482" z3="7.92065934">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45003188" y3="-3.35855608" z3="6.53245173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.50982254" y3="-2.58516901" z3="5.7456134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.4228614" y3="-3.87949673" z3="6.49381205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32485777" y3="-4.34144564" z3="6.19561861">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.57672077" y3="-4.85867223" z3="5.2502537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.27390671" y3="-5.13100273" z3="6.97186828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05208879" y3="-3.69221445" z3="6.04788951">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01868222" y3="-2.87214458" z3="5.30695784">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40307995" y3="-3.25892765" z3="7.00114279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81189284" y3="-4.42285778" z3="5.71488336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30390291" y3="-1.64789645" z3="5.95503259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65514752" y3="-0.57772776" z3="7.26032997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85743775" y3="0.17096588" z3="7.2405639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78207648" y3="2.34071846" z3="7.70357814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49308879" y3="2.68635438" z3="6.93023277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94368043" y3="3.05339365" z3="7.75378659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31110371" y3="2.35735273" z3="8.67632579">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25363938" y3="0.94171594" z3="7.3872664">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10017196" y3="0.2350776" z3="7.30422619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76416907" y3="0.94571096" z3="6.40054998">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26549728" y3="0.3983868" z3="8.41850922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14034678" y3="-0.68657538" z3="8.26648215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67861007" y3="0.53339279" z3="9.44257811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89225353" y3="1.06912959" z3="8.39890216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67865783" y3="2.14996314" z3="7.85033065">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23276742" y3="0.72741231" z3="9.2354639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6823,1.9095,5.2132;-.9237,2.703,4.4805;.3648,2.0555,5.5358;-1.332,2.0642,6.0923;-.8823,.5229,4.6015;-.6435,-.2472,5.3558;-.1625,.383,3.7709;-2.2976,.2798,4.0651;-2.3427,-.7314,3.6169;-2.4797,.9943,3.2365;-3.4409,.4086,5.0838;-4.3946,.3494,4.531;-3.4034,1.3903,5.5911;-3.4887,-.7142,6.1302;-2.4894,-1.7251,8.2145;-3.4235,-2.3178,8.2077;-2.3474,-1.3566,9.2538;-1.3163,-2.6689,7.8902;-1.2263,-3.4438,8.6817;-.3768,-2.0822,7.9207;-1.45,-3.3586,6.5325;-1.5098,-2.5852,5.7456;-2.4229,-3.8795,6.4938;-.3249,-4.3414,6.1956;-.5767,-4.8587,5.2503;-.2739,-5.131,6.9719;1.0521,-3.6922,6.0479;1.0187,-2.8721,5.307;1.4031,-3.2589,7.0011;1.8119,-4.4229,5.7149;-4.3039,-1.6479,5.955;-2.6551,-.5777,7.2603;-1.8574,.171,7.2406;-6.7821,2.3407,7.7036;-7.4931,2.6864,6.9302;-5.9437,3.0534,7.7538;-7.3111,2.3574,8.6763;-6.2536,.9417,7.3873;-7.1002,.2351,7.3042;-5.7642,.9457,6.4005;-5.2655,.3984,8.4185;-5.1403,-.6866,8.2665;-5.6786,.5334,9.4426;-3.8923,1.0691,8.3989;-3.6787,2.15,7.8503;-3.2328,.7274,9.2355;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723413068454</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000737653708 0.000164117292 0.017006992574 0.005956889376</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013027930 -0.000415924 0.000128702 0.000345211 0.000619781 0.000809831 0.001673151 0.002687553 0.003636203 0.004551696 0.005563244 0.006801512 0.008402381 0.008752404 0.009478975 0.010524267 0.011134002 0.012142466 0.014810602 0.016199966 0.017335446 0.018940403 0.020634108 0.023139125 0.023758192 0.026295391 0.028413701 0.031024067 0.038722911 0.040648025 0.042872403 0.048299852 0.049095573 0.050817769 0.051574875 0.052836097 0.055422481 0.057148427 0.057572050 0.059209318 0.059610485 0.061135594 0.063722141 0.064790857 0.067472001 0.068162300 0.068991776 0.073375363 0.075830725 0.076577501 0.080737547 0.082029290 0.083593125 0.085013814 0.086971121 0.090240633 0.098777316 0.099768272 0.105482444 0.109604120 0.114642644 0.117178080 0.117675080 0.117928447 0.124302281 0.127120853 0.137665076 0.139623302 0.142055745 0.147558480 0.149224983 0.152582563 0.160114446 0.165365485 0.177726086 0.178977040 0.181771611 0.186031920 0.187669495 0.201737072 0.204963784 0.215509716 0.221773398 0.228353885 0.231663355 0.244769055 0.264154273 0.272890240 0.296335327 0.326343716 0.330813348 0.341231304 0.372548751 0.435911497 0.451635376 0.481152645 0.526262677 0.586225931 0.621083534 0.628570820 0.661534687 0.701219464 0.740581412 0.750506659 0.759136189 0.773686481 0.777405259 0.793603576 0.800419836 0.810156043 0.819254772 0.824849317 0.828228871 0.841693337 0.855368718 0.863921711 0.874297963 0.883137237 0.907134071 0.912508203 0.915754753 0.927434875 0.930745248 0.937701413 0.943058964 0.970318240 0.993801840 0.996294635 1.017361350 1.061377586 1.433110259 1.522915592</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">276</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.68076144" y3="1.91024008" z3="5.21069535">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.92157327" y3="2.70065826" z3="4.47488787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.36593919" y3="2.05828986" z3="5.53401519">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.33147059" y3="2.06701709" z3="6.08861495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87861827" y3="0.52228121" z3="4.60291977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.63999855" y3="-0.24561316" z3="5.35945582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.1579326" y3="0.38084089" z3="3.7736221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29334957" y3="0.27742134" z3="4.06563513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.33655733" y3="-0.73419007" z3="3.61920765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47632566" y3="0.99110764" z3="3.23577294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.4373828" y3="0.40790608" z3="5.08388445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39120608" y3="0.34598569" z3="4.53079388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.4022511" y3="1.39083465" z3="5.58827423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.48421871" y3="-0.71166315" z3="6.13309822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.48239975" y3="-1.71636075" z3="8.2187216">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.41678814" y3="-2.30826853" z3="8.21810031">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.33331091" y3="-1.3464242" z3="9.25726512">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31206389" y3="-2.66201451" z3="7.88922328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.22166686" y3="-3.43717838" z3="8.67992074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.37181268" y3="-2.07688798" z3="7.91741266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45123344" y3="-3.3504389" z3="6.53156494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.50514626" y3="-2.57675233" z3="5.74483059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42792427" y3="-3.86357618" z3="6.49255055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.33341855" y3="-4.34106708" z3="6.19455457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.58825748" y3="-4.85601677" z3="5.24922409">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.28900557" y3="-5.1312479" z3="6.97027733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04812934" y3="-3.70197804" z3="6.04835486">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.02201392" y3="-2.88237529" z3="5.3074308">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.4002761" y3="-3.27141821" z3="7.00083315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.80189117" y3="-4.43894391" z3="5.71370285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.29732608" y3="-1.64733365" z3="5.95994756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.6518402" y3="-0.57069795" z3="7.26384459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85595708" y3="0.18064405" z3="7.24176044">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78904034" y3="2.33433759" z3="7.7113617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.5002226" y3="2.68423149" z3="6.93910299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95315107" y3="3.04962531" z3="7.76860098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32014263" y3="2.34034574" z3="8.68336074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25564033" y3="0.94064376" z3="7.38387732">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.0992183" y3="0.23106937" z3="7.29383729">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76450645" y3="0.95500682" z3="6.39747735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26643249" y3="0.39355003" z3="8.41168363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.13898534" y3="-0.69039406" z3="8.25313539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67945361" y3="0.52170011" z3="9.43651306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89475183" y3="1.06834866" z3="8.39555281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68388268" y3="2.14989281" z3="7.84723981">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23699374" y3="0.72931871" z3="9.23574758">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" 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 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6808,1.9102,5.2107;-.9216,2.7007,4.4749;.3659,2.0583,5.534;-1.3315,2.067,6.0886;-.8786,.5223,4.6029;-.64,-.2456,5.3595;-.1579,.3808,3.7736;-2.2933,.2774,4.0656;-2.3366,-.7342,3.6192;-2.4763,.9911,3.2358;-3.4374,.4079,5.0839;-4.3912,.346,4.5308;-3.4023,1.3908,5.5883;-3.4842,-.7117,6.1331;-2.4824,-1.7164,8.2187;-3.4168,-2.3083,8.2181;-2.3333,-1.3464,9.2573;-1.3121,-2.662,7.8892;-1.2217,-3.4372,8.6799;-.3718,-2.0769,7.9174;-1.4512,-3.3504,6.5316;-1.5051,-2.5768,5.7448;-2.4279,-3.8636,6.4926;-.3334,-4.3411,6.1946;-.5883,-4.856,5.2492;-.289,-5.1312,6.9703;1.0481,-3.702,6.0484;1.022,-2.8824,5.3074;1.4003,-3.2714,7.0008;1.8019,-4.4389,5.7137;-4.2973,-1.6473,5.9599;-2.6518,-.5707,7.2638;-1.856,.1806,7.2418;-6.789,2.3343,7.7114;-7.5002,2.6842,6.9391;-5.9532,3.0496,7.7686;-7.3201,2.3403,8.6834;-6.2556,.9406,7.3839;-7.0992,.2311,7.2938;-5.7645,.955,6.3975;-5.2664,.3936,8.4117;-5.139,-.6904,8.2531;-5.6795,.5217,9.4365;-3.8948,1.0683,8.3956;-3.6839,2.1499,7.8472;-3.237,.7293,9.2357;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723409482960</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.001281745256 0.000292880413 0.031611775165 0.008448542974</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013031948 -0.000113746 0.000098348 0.000368484 0.000623858 0.000822799 0.001676694 0.002689151 0.003642531 0.004562938 0.005563164 0.006815286 0.008405960 0.008753958 0.009493680 0.010529855 0.011135057 0.012144108 0.014809261 0.016203450 0.017339610 0.018951581 0.020641366 0.023150702 0.023761006 0.026300387 0.028414482 0.031026068 0.038754709 0.040648036 0.042871460 0.048300278 0.049096485 0.050819512 0.051575551 0.052864565 0.055421668 0.057203282 0.057574995 0.059237205 0.059628492 0.061136517 0.063725621 0.064821616 0.067476856 0.068167964 0.069000905 0.073376300 0.075834444 0.076578559 0.080737307 0.082031784 0.083598583 0.085018941 0.087003611 0.090241379 0.098789849 0.099770882 0.105553216 0.109604111 0.114646535 0.117178364 0.117713069 0.117938577 0.124302145 0.127128156 0.137671092 0.139645316 0.142055455 0.147576054 0.149224121 0.152600695 0.160129322 0.165374699 0.177727290 0.178994516 0.181787072 0.186038793 0.187672145 0.201748665 0.204974069 0.215544693 0.221780866 0.228355945 0.231696966 0.244780775 0.264169029 0.272891862 0.296357218 0.326345045 0.330860672 0.341298737 0.372549263 0.435912132 0.451689069 0.481152301 0.526262785 0.586233656 0.621109051 0.628582750 0.661535809 0.701219942 0.740593386 0.750543323 0.759160711 0.773686686 0.777421469 0.793625424 0.800432632 0.810188378 0.819275142 0.824850596 0.828263207 0.841695841 0.855426035 0.863987973 0.874446004 0.883379512 0.907144032 0.912513056 0.915793062 0.927594739 0.930747218 0.937704099 0.943081549 0.970320251 0.993801821 0.996312845 1.017508966 1.061380446 1.433173989 1.522943618</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">277</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.67465965" y3="1.900042" z3="5.21276365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.91228037" y3="2.69394044" z3="4.47948276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.37305261" y3="2.04179973" z3="5.53538779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.32372665" y3="2.05787855" z3="6.09169269">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8803033" y3="0.51447539" z3="4.60158658">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64508662" y3="-0.25642046" z3="5.35611508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.16085944" y3="0.37143219" z3="3.77137657">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2964361" y3="0.27769555" z3="4.0647463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.34499988" y3="-0.73256258" z3="3.61544294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.47623862" y3="0.99423711" z3="3.23697368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43923031" y3="0.4099755" z3="5.08388645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39334191" y3="0.35386347" z3="4.53101389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.39930584" y3="1.39136102" z3="5.59120624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49026288" y3="-0.71291727" z3="6.12984271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.49385757" y3="-1.72607914" z3="8.21415952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.42765571" y3="-2.31893585" z3="8.20438541">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.35384203" y3="-1.35887893" z3="9.25465677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.31959998" y3="-2.66904697" z3="7.89130693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23010666" y3="-3.44349706" z3="8.68303972">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38099688" y3="-2.08125695" z3="7.92299335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.4510819" y3="-3.35912149" z3="6.53368445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.51512153" y3="-2.58611602" z3="5.74698217">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42125964" y3="-3.88477879" z3="6.49576206">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.32152604" y3="-4.33633193" z3="6.19584847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.5725341" y3="-4.85669134" z3="5.25223301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.26447243" y3="-5.12409686" z3="6.97330643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.05124432" y3="-3.67979718" z3="6.04364454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="1.01177489" y3="-2.86187482" z3="5.30117663">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40156485" y3="-3.24265224" z3="6.99449525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81366753" y3="-4.40733214" z3="5.70896621">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30641911" y3="-1.64535247" z3="5.95322291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.65749359" y3="-0.57817854" z3="7.26079222">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.85901396" y3="0.17018156" z3="7.24154854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78367143" y3="2.34064653" z3="7.70612324">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49588575" y3="2.6861919" z3="6.93335135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94553802" y3="3.05376117" z3="7.75550284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31184978" y3="2.35650493" z3="8.67946268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25532782" y3="0.94240952" z3="7.38866868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10165944" y3="0.23543391" z3="7.30555347">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76604352" y3="0.94699775" z3="6.40159166">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26663117" y3="0.39891574" z3="8.41897828">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14151229" y3="-0.68609929" z3="8.2666602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.67889834" y3="0.53384339" z3="9.44330396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89336002" y3="1.06961031" z3="8.39907135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67983508" y3="2.15024113" z3="7.85047312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23334766" y3="0.72703576" z3="9.23542552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6747,1.9,5.2128;-.9123,2.6939,4.4795;.3731,2.0418,5.5354;-1.3237,2.0579,6.0917;-.8803,.5145,4.6016;-.6451,-.2564,5.3561;-.1609,.3714,3.7714;-2.2964,.2777,4.0647;-2.345,-.7326,3.6154;-2.4762,.9942,3.237;-3.4392,.41,5.0839;-4.3933,.3539,4.531;-3.3993,1.3914,5.5912;-3.4903,-.7129,6.1298;-2.4939,-1.7261,8.2142;-3.4277,-2.3189,8.2044;-2.3538,-1.3589,9.2547;-1.3196,-2.669,7.8913;-1.2301,-3.4435,8.683;-.381,-2.0813,7.923;-1.4511,-3.3591,6.5337;-1.5151,-2.5861,5.747;-2.4213,-3.8848,6.4958;-.3215,-4.3363,6.1958;-.5725,-4.8567,5.2522;-.2645,-5.1241,6.9733;1.0512,-3.6798,6.0436;1.0118,-2.8619,5.3012;1.4016,-3.2427,6.9945;1.8137,-4.4073,5.709;-4.3064,-1.6454,5.9532;-2.6575,-.5782,7.2608;-1.859,.1702,7.2415;-6.7837,2.3406,7.7061;-7.4959,2.6862,6.9334;-5.9455,3.0538,7.7555;-7.3118,2.3565,8.6795;-6.2553,.9424,7.3887;-7.1017,.2354,7.3056;-5.766,.947,6.4016;-5.2666,.3989,8.419;-5.1415,-.6861,8.2667;-5.6789,.5338,9.4433;-3.8934,1.0696,8.3991;-3.6798,2.1502,7.8505;-3.2333,.727,9.2354;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723415990354</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000427490886 0.000104924576 0.029451217367 0.008517205881</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013023124 0.000019530 0.000144738 0.000389717 0.000621855 0.000796770 0.001637351 0.002668239 0.003638834 0.004559440 0.005563256 0.006797172 0.008400432 0.008749452 0.009499535 0.010532085 0.011134241 0.012139616 0.014810189 0.016210907 0.017346240 0.018957959 0.020649373 0.023161842 0.023759773 0.026301311 0.028415791 0.031030256 0.038777655 0.040648225 0.042873071 0.048301169 0.049101104 0.050823190 0.051576611 0.052895676 0.055424652 0.057258764 0.057582300 0.059251444 0.059664292 0.061135708 0.063728531 0.064853534 0.067484690 0.068163034 0.069001500 0.073378207 0.075833601 0.076580425 0.080737132 0.082035173 0.083601308 0.085016533 0.087033379 0.090246934 0.098808237 0.099773020 0.105624654 0.109604569 0.114656335 0.117179156 0.117746251 0.117943544 0.124309108 0.127138414 0.137679654 0.139668243 0.142056469 0.147603055 0.149225956 0.152609767 0.160132516 0.165385186 0.177727065 0.179002030 0.181800309 0.186045992 0.187676604 0.201769631 0.204988549 0.215584944 0.221791492 0.228349469 0.231728542 0.244780833 0.264198690 0.272891328 0.296346165 0.326343111 0.330909666 0.341327548 0.372547919 0.435911039 0.451741243 0.481152295 0.526263237 0.586253913 0.621115839 0.628600166 0.661540834 0.701220474 0.740606261 0.750580820 0.759182661 0.773686633 0.777433530 0.793637778 0.800443089 0.810213500 0.819281202 0.824851975 0.828285283 0.841702037 0.855473526 0.864033874 0.874549401 0.883620940 0.907147409 0.912516416 0.915839311 0.927676243 0.930750662 0.937705670 0.943110341 0.970320747 0.993805252 0.996318127 1.017617634 1.061397801 1.433213557 1.522984136</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">278</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65526033" y3="1.88197787" z3="5.20909906">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.88354599" y3="2.67760134" z3="4.47430508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.39395622" y3="2.01234852" z3="5.53233741">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.30291479" y3="2.04876568" z3="6.08734845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87634023" y3="0.49713731" z3="4.60086301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.64912463" y3="-0.27442735" z3="5.3572377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15861038" y3="0.34448259" z3="3.77071397">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29528145" y3="0.2739798" z3="4.06521422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35398229" y3="-0.73583133" z3="3.6154239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46910375" y3="0.99249199" z3="3.23799457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43592909" y3="0.41506912" z3="5.08562162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39081879" y3="0.36563553" z3="4.53367943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38856138" y3="1.39601364" z3="5.5934592">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49201772" y3="-0.70855157" z3="6.13043256">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50003259" y3="-1.72540686" z3="8.21510834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.43340153" y3="-2.31904702" z3="8.2017866">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.36331703" y3="-1.36027696" z3="9.25643797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32415444" y3="-2.66633169" z3="7.89271133">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23310673" y3="-3.44086028" z3="8.68430476">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.38659922" y3="-2.07683199" z3="7.92461348">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45429049" y3="-3.35674522" z3="6.53517978">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.52577626" y3="-2.58429399" z3="5.74872624">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.42101609" y3="-3.8896128" z3="6.50007817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31847313" y3="-4.32568192" z3="6.19361327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.56994002" y3="-4.84866481" z3="5.2512307">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.25190682" y3="-5.1124099" z3="6.97152379">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04857899" y3="-3.65844144" z3="6.03450805">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.99901338" y3="-2.84122708" z3="5.29145194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40008587" y3="-3.21758824" z3="6.98348821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.81542789" y3="-4.38000466" z3="5.69750006">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.30784026" y3="-1.64040982" z3="5.94989259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66222366" y3="-0.57538638" z3="7.26381201">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.8624484" y3="0.17136248" z3="7.24644153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78868438" y3="2.33732211" z3="7.70697853">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49918501" y3="2.68222734" z3="6.93262194">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95115912" y3="3.05112792" z3="7.75854123">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31914676" y3="2.35271495" z3="8.67906395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25816085" y3="0.93943182" z3="7.39081666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10373969" y3="0.23168682" z3="7.3067975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76737001" y3="0.94392219" z3="6.40458341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27023308" y3="0.39806472" z3="8.42301414">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14465506" y3="-0.68707277" z3="8.27336887">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68368085" y3="0.53538179" z3="9.44650022">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89710347" y3="1.06921971" z3="8.40323611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68441102" y3="2.15107003" z3="7.85646069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23748438" y3="0.72652503" z3="9.23976598">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6553,1.882,5.2091;-.8835,2.6776,4.4743;.394,2.0123,5.5323;-1.3029,2.0488,6.0873;-.8763,.4971,4.6009;-.6491,-.2744,5.3572;-.1586,.3445,3.7707;-2.2953,.274,4.0652;-2.354,-.7358,3.6154;-2.4691,.9925,3.238;-3.4359,.4151,5.0856;-4.3908,.3656,4.5337;-3.3886,1.396,5.5935;-3.492,-.7086,6.1304;-2.5,-1.7254,8.2151;-3.4334,-2.319,8.2018;-2.3633,-1.3603,9.2564;-1.3242,-2.6663,7.8927;-1.2331,-3.4409,8.6843;-.3866,-2.0768,7.9246;-1.4543,-3.3567,6.5352;-1.5258,-2.5843,5.7487;-2.421,-3.8896,6.5001;-.3185,-4.3257,6.1936;-.5699,-4.8487,5.2512;-.2519,-5.1124,6.9715;1.0486,-3.6584,6.0345;.999,-2.8412,5.2915;1.4001,-3.2176,6.9835;1.8154,-4.38,5.6975;-4.3078,-1.6404,5.9499;-2.6622,-.5754,7.2638;-1.8624,.1714,7.2464;-6.7887,2.3373,7.707;-7.4992,2.6822,6.9326;-5.9512,3.0511,7.7585;-7.3191,2.3527,8.6791;-6.2582,.9394,7.3908;-7.1037,.2317,7.3068;-5.7674,.9439,6.4046;-5.2702,.3981,8.423;-5.1447,-.6871,8.2734;-5.6837,.5354,9.4465;-3.8971,1.0692,8.4032;-3.6844,2.1511,7.8565;-3.2375,.7265,9.2398;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723418696929</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000397274745 0.000090478640 0.031424377615 0.008556872840</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013019160 0.000030998 0.000194596 0.000405291 0.000632704 0.000768062 0.001633978 0.002667453 0.003606607 0.004546527 0.005561797 0.006776182 0.008399307 0.008749255 0.009498627 0.010530113 0.011133854 0.012138400 0.014803991 0.016209398 0.017342851 0.018960740 0.020650440 0.023164156 0.023758942 0.026303140 0.028416402 0.031031418 0.038781792 0.040648473 0.042878677 0.048301469 0.049097280 0.050821483 0.051577333 0.052902959 0.055422452 0.057261089 0.057579034 0.059253045 0.059664294 0.061132989 0.063732552 0.064855265 0.067485451 0.068159511 0.068996005 0.073374965 0.075831571 0.076577438 0.080736631 0.082033062 0.083602589 0.085011751 0.087030593 0.090245602 0.098807487 0.099773494 0.105636868 0.109605314 0.114656395 0.117176680 0.117750576 0.117945428 0.124305835 0.127139355 0.137678903 0.139670524 0.142056517 0.147610219 0.149226517 0.152603813 0.160133104 0.165385139 0.177727304 0.178997839 0.181801306 0.186046362 0.187678498 0.201769677 0.204988466 0.215580707 0.221786755 0.228346623 0.231725848 0.244769650 0.264200888 0.272889231 0.296344586 0.326341580 0.330912055 0.341331767 0.372547931 0.435907706 0.451741170 0.481151058 0.526265548 0.586260111 0.621121802 0.628601168 0.661540630 0.701218481 0.740601527 0.750587307 0.759184535 0.773686476 0.777434256 0.793644256 0.800444770 0.810215840 0.819283051 0.824853148 0.828285147 0.841702689 0.855483008 0.864040189 0.874575035 0.883652633 0.907143210 0.912512189 0.915838097 0.927675945 0.930750832 0.937703161 0.943115513 0.970323059 0.993803676 0.996318233 1.017632048 1.061399605 1.433216787 1.522985169</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">279</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64158679" y3="1.86357027" z3="5.21026094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.86251977" y3="2.66135326" z3="4.47593275">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40859233" y3="1.98437326" z3="5.53338178">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28756279" y3="2.03557664" z3="6.08890588">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87521137" y3="0.48152386" z3="4.60097999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65511157" y3="-0.29287024" z3="5.35658942">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15880526" y3="0.3232992" z3="3.77081358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29600229" y3="0.2719045" z3="4.06512812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36280528" y3="-0.73590769" z3="3.61265593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46456193" y3="0.99450097" z3="3.24019344">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43472281" y3="0.41885723" z3="5.08687382">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39061915" y3="0.37639966" z3="4.53562537">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38129632" y3="1.39864755" z3="5.59595279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49586189" y3="-0.70659516" z3="6.12954603">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50875735" y3="-1.72934529" z3="8.21364864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44127498" y3="-2.32392039" z3="8.19408527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37672993" y3="-1.36717836" z3="9.25708628">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32986539" y3="-2.66758304" z3="7.8937988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23783769" y3="-3.44135798" z3="8.68600695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39423278" y3="-2.07515974" z3="7.92693552">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45588554" y3="-3.35895292" z3="6.53633819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.53722465" y3="-2.58694485" z3="5.75022908">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41680516" y3="-3.90169776" z3="6.5029042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31124683" y3="-4.31624551" z3="6.19213728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.56020637" y3="-4.84414558" z3="5.25227791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.23291654" y3="-5.10037379" z3="6.97155283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04762014" y3="-3.63440847" z3="6.02591723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98628168" y3="-2.81999776" z3="5.28109294">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.3980675" y3="-3.1873554" z3="6.97209518">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82068461" y3="-4.34858028" z3="5.68692268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3122674" y3="-1.63696882" z3="5.94457395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66769247" y3="-0.57729522" z3="7.26457527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86691302" y3="0.16889102" z3="7.24953779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78905999" y3="2.33776742" z3="7.70335775">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49910664" y3="2.67906462" z3="6.92688083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95134265" y3="3.05134253" z3="7.75213391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32022028" y3="2.35814581" z3="8.67499126">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25919295" y3="0.93830128" z3="7.39431391">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10503295" y3="0.23048954" z3="7.313491">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76801445" y3="0.93738756" z3="6.40829019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27226895" y3="0.4014963" z3="8.4295677">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14685087" y3="-0.68453794" z3="8.28627375">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68617628" y3="0.54460877" z3="9.45212636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89865257" y3="1.0712717" z3="8.40793326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68524115" y3="2.15280688" z3="7.86150983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23753204" y3="0.72629856" z3="9.24246263">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6416,1.8636,5.2103;-.8625,2.6614,4.4759;.4086,1.9844,5.5334;-1.2876,2.0356,6.0889;-.8752,.4815,4.601;-.6551,-.2929,5.3566;-.1588,.3233,3.7708;-2.296,.2719,4.0651;-2.3628,-.7359,3.6127;-2.4646,.9945,3.2402;-3.4347,.4189,5.0869;-4.3906,.3764,4.5356;-3.3813,1.3986,5.596;-3.4959,-.7066,6.1295;-2.5088,-1.7293,8.2136;-3.4413,-2.3239,8.1941;-2.3767,-1.3672,9.2571;-1.3299,-2.6676,7.8938;-1.2378,-3.4414,8.686;-.3942,-2.0752,7.9269;-1.4559,-3.359,6.5363;-1.5372,-2.5869,5.7502;-2.4168,-3.9017,6.5029;-.3112,-4.3162,6.1921;-.5602,-4.8441,5.2523;-.2329,-5.1004,6.9716;1.0476,-3.6344,6.0259;.9863,-2.82,5.2811;1.3981,-3.1874,6.9721;1.8207,-4.3486,5.6869;-4.3123,-1.637,5.9446;-2.6677,-.5773,7.2646;-1.8669,.1689,7.2495;-6.7891,2.3378,7.7034;-7.4991,2.6791,6.9269;-5.9513,3.0513,7.7521;-7.3202,2.3581,8.675;-6.2592,.9383,7.3943;-7.105,.2305,7.3135;-5.768,.9374,6.4083;-5.2723,.4015,8.4296;-5.1469,-.6845,8.2863;-5.6862,.5446,9.4521;-3.8987,1.0713,8.4079;-3.6852,2.1528,7.8615;-3.2375,.7263,9.2425;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723419979139</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000478638923 0.000108191812 0.034069559772 0.008561909923</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012993970 0.000002918 0.000200658 0.000428139 0.000684911 0.000724028 0.001648478 0.002660317 0.003531505 0.004529282 0.005551092 0.006681692 0.008402131 0.008744822 0.009483372 0.010509545 0.011134779 0.012131718 0.014795646 0.016192892 0.017343710 0.018965473 0.020654473 0.023166014 0.023754460 0.026296791 0.028417317 0.031035122 0.038787623 0.040648942 0.042881287 0.048305056 0.049085099 0.050829432 0.051577947 0.052907447 0.055408439 0.057268210 0.057585506 0.059255865 0.059655942 0.061131731 0.063731936 0.064861233 0.067489073 0.068148573 0.068989758 0.073362890 0.075811367 0.076577296 0.080732502 0.082027706 0.083602187 0.085002190 0.087033014 0.090238386 0.098803980 0.099770557 0.105638508 0.109605954 0.114652789 0.117173816 0.117751527 0.117945657 0.124300509 0.127135027 0.137666672 0.139670926 0.142059459 0.147609755 0.149225114 0.152604727 0.160128152 0.165382697 0.177721188 0.178945885 0.181797700 0.186045449 0.187665821 0.201767036 0.204986501 0.215548424 0.221780900 0.228339746 0.231726336 0.244766571 0.264206707 0.272887540 0.296299506 0.326340014 0.330916628 0.341333846 0.372541449 0.435897428 0.451728382 0.481149873 0.526270595 0.586264841 0.621036356 0.628600321 0.661541040 0.701211093 0.740576037 0.750584172 0.759182169 0.773686057 0.777433609 0.793643171 0.800445887 0.810209998 0.819262332 0.824853446 0.828285325 0.841700370 0.855486099 0.864002573 0.874580111 0.883638335 0.907136762 0.912497222 0.915832441 0.927667690 0.930745599 0.937700977 0.943116320 0.970307293 0.993757696 0.996314055 1.017626120 1.061399847 1.433217900 1.522976007</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">280</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.62696187" y3="1.84723879" z3="5.21064207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.8404438" y3="2.64746401" z3="4.47630683">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.42418807" y3="1.9584816" z3="5.53480991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.27223538" y3="2.02496516" z3="6.08851362">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87206579" y3="0.46687233" z3="4.60149688">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65825699" y3="-0.30854516" z3="5.35774427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15674785" y3="0.30249235" z3="3.77141469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29447778" y3="0.26794228" z3="4.06577066">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36914723" y3="-0.7392868" z3="3.61254471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.45757874" y3="0.99185253" z3="3.24119171">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43243647" y3="0.42165768" z3="5.0875435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38803927" y3="0.38480481" z3="4.53596252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37319544" y3="1.40090925" z3="5.59750508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49953084" y3="-0.70440613" z3="6.12914181">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51736151" y3="-1.73258455" z3="8.21307292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44945861" y3="-2.32780566" z3="8.18790894">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.39136643" y3="-1.37236705" z3="9.25741363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33614593" y3="-2.66890276" z3="7.89662494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24363977" y3="-3.44168361" z3="8.68957638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.40182926" y3="-2.0744995" z3="7.93059735">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45887576" y3="-3.36234801" z3="6.53995561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.55135772" y3="-2.59215245" z3="5.75357132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41368613" y3="-3.9169233" z3="6.51086977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30447931" y3="-4.30695303" z3="6.19154155">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55351592" y3="-4.83951867" z3="5.25368797">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.2122608" y3="-5.0886131" z3="6.97204582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04528119" y3="-3.60946999" z3="6.01518573">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.96892795" y3="-2.7960003" z3="5.27022941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39778505" y3="-3.15758287" z3="6.95880662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82441549" y3="-4.31451072" z3="5.67199744">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31861755" y3="-1.63184104" z3="5.94184733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.67274975" y3="-0.57853281" z3="7.26549102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86879292" y3="0.16387483" z3="7.2516158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.79188459" y3="2.33790509" z3="7.70395622">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.50288569" y3="2.67762739" z3="6.92783038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95480802" y3="3.05251818" z3="7.75123812">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.32207432" y3="2.35864246" z3="8.67608135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.26048894" y3="0.93861323" z3="7.39617152">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10587958" y3="0.23033184" z3="7.31545783">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7688518" y3="0.93715285" z3="6.41052626">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27352761" y3="0.40371625" z3="8.43265368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14934614" y3="-0.68297045" z3="8.29274395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68703913" y3="0.55065239" z3="9.45474689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.8992301" y3="1.07194162" z3="8.40876685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68536144" y3="2.15348745" z3="7.86218507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23793437" y3="0.72680981" z3="9.24290229">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.627,1.8472,5.2106;-.8404,2.6475,4.4763;.4242,1.9585,5.5348;-1.2722,2.025,6.0885;-.8721,.4669,4.6015;-.6583,-.3085,5.3577;-.1567,.3025,3.7714;-2.2945,.2679,4.0658;-2.3691,-.7393,3.6125;-2.4576,.9919,3.2412;-3.4324,.4217,5.0875;-4.388,.3848,4.536;-3.3732,1.4009,5.5975;-3.4995,-.7044,6.1291;-2.5174,-1.7326,8.2131;-3.4495,-2.3278,8.1879;-2.3914,-1.3724,9.2574;-1.3361,-2.6689,7.8966;-1.2436,-3.4417,8.6896;-.4018,-2.0745,7.9306;-1.4589,-3.3623,6.54;-1.5514,-2.5922,5.7536;-2.4137,-3.9169,6.5109;-.3045,-4.307,6.1915;-.5535,-4.8395,5.2537;-.2123,-5.0886,6.972;1.0453,-3.6095,6.0152;.9689,-2.796,5.2702;1.3978,-3.1576,6.9588;1.8244,-4.3145,5.672;-4.3186,-1.6318,5.9418;-2.6727,-.5785,7.2655;-1.8688,.1639,7.2516;-6.7919,2.3379,7.704;-7.5029,2.6776,6.9278;-5.9548,3.0525,7.7512;-7.3221,2.3586,8.6761;-6.2605,.9386,7.3962;-7.1059,.2303,7.3155;-5.7689,.9372,6.4105;-5.2735,.4037,8.4327;-5.1493,-.683,8.2927;-5.687,.5507,9.4547;-3.8992,1.0719,8.4088;-3.6854,2.1535,7.8622;-3.2379,.7268,9.2429;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723418952876</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000693512319 0.000141008957 0.024857548692 0.006752937240</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012997512 0.000014228 0.000115800 0.000407012 0.000602320 0.000726616 0.001584988 0.002651488 0.003471649 0.004526082 0.005515435 0.006589182 0.008399097 0.008743193 0.009455256 0.010488787 0.011131860 0.012131987 0.014803112 0.016174295 0.017338486 0.018968310 0.020654497 0.023166177 0.023731482 0.026297366 0.028415266 0.031039486 0.038794974 0.040650504 0.042888838 0.048304762 0.049072450 0.050830879 0.051578839 0.052909879 0.055404131 0.057264116 0.057583243 0.059266550 0.059653349 0.061130985 0.063738950 0.064861193 0.067487408 0.068124631 0.068991716 0.073356987 0.075782463 0.076575042 0.080725725 0.082025665 0.083602017 0.084998348 0.087036353 0.090223621 0.098798476 0.099768684 0.105653102 0.109609107 0.114651403 0.117172303 0.117750984 0.117943661 0.124280168 0.127136680 0.137651244 0.139672048 0.142069913 0.147610353 0.149229142 0.152602270 0.160122140 0.165383153 0.177721047 0.178902887 0.181800130 0.186031299 0.187657015 0.201761462 0.204965614 0.215540807 0.221777760 0.228313340 0.231708089 0.244763464 0.264198289 0.272886145 0.296292950 0.326338666 0.330914302 0.341320011 0.372525741 0.435896943 0.451673294 0.481150656 0.526274217 0.586271814 0.620976532 0.628598792 0.661540201 0.701204788 0.740464646 0.750584790 0.759176829 0.773685200 0.777434722 0.793649016 0.800444037 0.810207796 0.819227624 0.824854758 0.828284023 0.841698372 0.855488003 0.863868626 0.874573694 0.883661992 0.907128737 0.912487370 0.915824812 0.927648912 0.930739174 0.937701433 0.943116163 0.970275131 0.993659532 0.996307745 1.017599537 1.061380964 1.433220821 1.522977172</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">281</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64354284" y3="1.86218107" z3="5.21317177">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.86525241" y3="2.66117876" z3="4.48029325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40651233" y3="1.98333915" z3="5.53660246">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28985659" y3="2.03200244" z3="6.09195385">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87567543" y3="0.48092131" z3="4.60136886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65495495" y3="-0.29447387" z3="5.35573142">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15893564" y3="0.32474859" z3="3.77106393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29606449" y3="0.27063683" z3="4.06475205">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36218551" y3="-0.73702556" z3="3.61164912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46442998" y3="0.99341314" z3="3.24001466">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43549836" y3="0.41671075" z3="5.08573997">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39085842" y3="0.37533369" z3="4.53372956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38173342" y3="1.3960636" z3="5.59569283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49883419" y3="-0.7095295" z3="6.12763545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.5146026" y3="-1.73635278" z3="8.21106489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44714454" y3="-2.33064449" z3="8.18667768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38751056" y3="-1.37486961" z3="9.25525144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33418521" y3="-2.67422125" z3="7.89608795">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24329035" y3="-3.44687152" z3="8.68953097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39926342" y3="-2.08076321" z3="7.93077551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45613454" y3="-3.36759023" z3="6.53931427">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54492679" y3="-2.59691953" z3="5.75283547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41245511" y3="-3.91863935" z3="6.50788454">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30416479" y3="-4.31561233" z3="6.19411436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55100414" y3="-4.84740237" z3="5.2558175">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.21706461" y3="-5.09740506" z3="6.97477105">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04815334" y3="-3.62238188" z3="6.02274896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97749655" y3="-2.80967361" z3="5.27700392">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39778053" y3="-3.17091883" z3="6.96720968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82626074" y3="-4.33021403" z3="5.68260301">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31879636" y3="-1.63694976" z3="5.94286188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66901808" y3="-0.58407942" z3="7.26162168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86644012" y3="0.16002523" z3="7.24757028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78577121" y3="2.34327127" z3="7.70314353">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49807396" y3="2.68381224" z3="6.92841755">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94749238" y3="3.05648312" z3="7.74834438">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31384607" y3="2.36544827" z3="8.67636694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25755926" y3="0.94288508" z3="7.39489258">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10417961" y3="0.23596941" z3="7.31505926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76684599" y3="0.94064737" z3="6.40866389">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27087208" y3="0.40578376" z3="8.43032056">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14737241" y3="-0.68061249" z3="8.28880975">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68379637" y3="0.55154175" z3="9.45293019">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89622039" y3="1.07273706" z3="8.40708764">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68041548" y3="2.15276283" z3="7.85911903">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23390364" y3="0.72571017" z3="9.23958872">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6435,1.8622,5.2132;-.8653,2.6612,4.4803;.4065,1.9833,5.5366;-1.2899,2.032,6.092;-.8757,.4809,4.6014;-.655,-.2945,5.3557;-.1589,.3247,3.7711;-2.2961,.2706,4.0648;-2.3622,-.737,3.6116;-2.4644,.9934,3.24;-3.4355,.4167,5.0857;-4.3909,.3753,4.5337;-3.3817,1.3961,5.5957;-3.4988,-.7095,6.1276;-2.5146,-1.7364,8.2111;-3.4471,-2.3306,8.1867;-2.3875,-1.3749,9.2553;-1.3342,-2.6742,7.8961;-1.2433,-3.4469,8.6895;-.3993,-2.0808,7.9308;-1.4561,-3.3676,6.5393;-1.5449,-2.5969,5.7528;-2.4125,-3.9186,6.5079;-.3042,-4.3156,6.1941;-.551,-4.8474,5.2558;-.2171,-5.0974,6.9748;1.0482,-3.6224,6.0227;.9775,-2.8097,5.277;1.3978,-3.1709,6.9672;1.8263,-4.3302,5.6826;-4.3188,-1.6369,5.9429;-2.669,-.5841,7.2616;-1.8664,.16,7.2476;-6.7858,2.3433,7.7031;-7.4981,2.6838,6.9284;-5.9475,3.0565,7.7483;-7.3138,2.3654,8.6764;-6.2576,.9429,7.3949;-7.1042,.236,7.3151;-5.7668,.9406,6.4087;-5.2709,.4058,8.4303;-5.1474,-.6806,8.2888;-5.6838,.5515,9.4529;-3.8962,1.0727,8.4071;-3.6804,2.1528,7.8591;-3.2339,.7257,9.2396;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723420759996</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000198173799 0.000057133528 0.026972601070 0.007202196756</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002270734079 0.001513822719</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012990146 0.000013142 0.000210693 0.000458928 0.000612239 0.000722252 0.001587015 0.002650390 0.003462752 0.004525137 0.005510491 0.006551401 0.008401386 0.008744095 0.009453477 0.010485969 0.011131614 0.012127637 0.014803199 0.016173327 0.017342510 0.018968759 0.020655775 0.023166003 0.023730390 0.026298528 0.028415802 0.031040923 0.038796846 0.040650672 0.042891584 0.048305776 0.049068669 0.050836345 0.051578998 0.052913758 0.055403357 0.057269824 0.057585863 0.059268700 0.059653272 0.061132380 0.063741790 0.064866818 0.067487915 0.068122986 0.068991569 0.073355773 0.075777340 0.076575494 0.080724976 0.082026581 0.083603498 0.084999083 0.087043307 0.090223341 0.098799339 0.099768726 0.105661367 0.109609952 0.114650698 0.117173027 0.117753209 0.117948810 0.124283003 0.127135884 0.137651457 0.139673787 0.142075809 0.147611177 0.149230815 0.152604684 0.160122998 0.165384978 0.177721547 0.178897460 0.181804819 0.186032679 0.187656409 0.201760142 0.204966319 0.215536326 0.221782031 0.228318111 0.231710498 0.244766993 0.264204903 0.272888857 0.296298271 0.326339015 0.330921044 0.341329557 0.372525579 0.435897123 0.451672668 0.481151219 0.526279984 0.586278641 0.620982027 0.628598777 0.661541276 0.701204783 0.740461713 0.750589689 0.759180575 0.773685965 0.777435691 0.793660627 0.800444825 0.810210095 0.819225141 0.824856141 0.828288752 0.841698812 0.855490521 0.863861843 0.874596840 0.883688474 0.907129428 0.912487829 0.915827036 0.927655446 0.930740498 0.937703667 0.943126744 0.970275022 0.993652304 0.996308229 1.017605901 1.061382673 1.433225853 1.522985146</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">282</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.65486264" y3="1.87652595" z3="5.21189511">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.88240605" y3="2.67368991" z3="4.47846128">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.39442425" y3="2.00536379" z3="5.53548696">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.30260609" y3="2.04251051" z3="6.0903013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.876873" y3="0.4929146" z3="4.6012533">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.6504766" y3="-0.27994602" z3="5.35649435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15900215" y3="0.34109198" z3="3.77104999">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29576622" y3="0.2716783" z3="4.06483497">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35542012" y3="-0.73771153" z3="3.61423854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46829767" y3="0.99092101" z3="3.23805076">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43682493" y3="0.41343435" z3="5.0847266">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.39136422" y3="0.36628499" z3="4.53216549">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38795157" y3="1.39386606" z3="5.59345676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49604165" y3="-0.71109895" z3="6.12852647">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.50732407" y3="-1.73266217" z3="8.21244851">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44037439" y3="-2.32656619" z3="8.19347036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.37622181" y3="-1.36895482" z3="9.2549501">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.32910241" y3="-2.67234081" z3="7.89479731">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.23922538" y3="-3.44587507" z3="8.68731827">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39270535" y3="-2.08121525" z3="7.92890231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45432555" y3="-3.36424187" z3="6.53760083">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.53375972" y3="-2.59271376" z3="5.75110027">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41583734" y3="-3.90648139" z3="6.50393333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.31009994" y3="-4.32279583" z3="6.19470889">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55918172" y3="-4.84976663" z3="5.25375388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.23372487" y3="-5.10737501" z3="6.97380494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04982346" y3="-3.64275252" z3="6.03044408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.99004663" y3="-2.82727946" z3="5.28635117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.40006853" y3="-3.19706428" z3="6.97778553">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82253619" y3="-4.35718664" z3="5.69236933">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31501072" y3="-1.64006279" z3="5.94723129">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66538062" y3="-0.58178599" z3="7.26146323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86362316" y3="0.16288406" z3="7.24511028">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78519633" y3="2.343014" z3="7.70657909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49723105" y3="2.68722819" z3="6.93329896">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94684321" y3="3.05601643" z3="7.75481047">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31331633" y3="2.36085099" z3="8.6798585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.2568458" y3="0.94408444" z3="7.39207689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10346313" y3="0.23757751" z3="7.30918277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76631023" y3="0.94650384" z3="6.40582132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.26965329" y3="0.40268406" z3="8.42493964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14643042" y3="-0.68322685" z3="8.27808943">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68218786" y3="0.54352573" z3="9.44832157">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89519064" y3="1.07046802" z3="8.40324989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.67987208" y3="2.15105234" z3="7.85539451">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23453752" y3="0.72538902" z3="9.23777939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6549,1.8765,5.2119;-.8824,2.6737,4.4785;.3944,2.0054,5.5355;-1.3026,2.0425,6.0903;-.8769,.4929,4.6013;-.6505,-.2799,5.3565;-.159,.3411,3.771;-2.2958,.2717,4.0648;-2.3554,-.7377,3.6142;-2.4683,.9909,3.2381;-3.4368,.4134,5.0847;-4.3914,.3663,4.5322;-3.388,1.3939,5.5935;-3.496,-.7111,6.1285;-2.5073,-1.7327,8.2124;-3.4404,-2.3266,8.1935;-2.3762,-1.369,9.255;-1.3291,-2.6723,7.8948;-1.2392,-3.4459,8.6873;-.3927,-2.0812,7.9289;-1.4543,-3.3642,6.5376;-1.5338,-2.5927,5.7511;-2.4158,-3.9065,6.5039;-.3101,-4.3228,6.1947;-.5592,-4.8498,5.2538;-.2337,-5.1074,6.9738;1.0498,-3.6428,6.0304;.99,-2.8273,5.2864;1.4001,-3.1971,6.9778;1.8225,-4.3572,5.6924;-4.315,-1.6401,5.9472;-2.6654,-.5818,7.2615;-1.8636,.1629,7.2451;-6.7852,2.343,7.7066;-7.4972,2.6872,6.9333;-5.9468,3.056,7.7548;-7.3133,2.3609,8.6799;-6.2568,.9441,7.3921;-7.1035,.2376,7.3092;-5.7663,.9465,6.4058;-5.2697,.4027,8.4249;-5.1464,-.6832,8.2781;-5.6822,.5435,9.4483;-3.8952,1.0705,8.4032;-3.6799,2.1511,7.8554;-3.2345,.7254,9.2378;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723419753510</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000588768902 0.000115698766 0.029501806446 0.008238862223</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.013000368 0.000034990 0.000148758 0.000367942 0.000579754 0.000744215 0.001544850 0.002638399 0.003421854 0.004512510 0.005476099 0.006397102 0.008404590 0.008743777 0.009442186 0.010446989 0.011137425 0.012116882 0.014790055 0.016168958 0.017339364 0.018980949 0.020649959 0.023170178 0.023708178 0.026292140 0.028415687 0.031042695 0.038813630 0.040651856 0.042901808 0.048306109 0.049053003 0.050839832 0.051579416 0.052922895 0.055386720 0.057294230 0.057591629 0.059273246 0.059646576 0.061134190 0.063741596 0.064888868 0.067494201 0.068095005 0.068988209 0.073345458 0.075745962 0.076577142 0.080716417 0.082022087 0.083610726 0.084991737 0.087060506 0.090194930 0.098794236 0.099768509 0.105708198 0.109609489 0.114654581 0.117173000 0.117759746 0.117955286 0.124238132 0.127138680 0.137640651 0.139682834 0.142075392 0.147613226 0.149229673 0.152610525 0.160122721 0.165387413 0.177720006 0.178853920 0.181804609 0.186030440 0.187649362 0.201731497 0.204956700 0.215513407 0.221779010 0.228318131 0.231713022 0.244761100 0.264210220 0.272888052 0.296256949 0.326341257 0.330942227 0.341345602 0.372516437 0.435896140 0.451628463 0.481147906 0.526282107 0.586275310 0.620864077 0.628598913 0.661541801 0.701202614 0.740352351 0.750588596 0.759176959 0.773688129 0.777437230 0.793671810 0.800442502 0.810210547 0.819169820 0.824856464 0.828290837 0.841695945 0.855497541 0.863705068 0.874615937 0.883711615 0.907121575 0.912483237 0.915825332 0.927660412 0.930739397 0.937709295 0.943139914 0.970225000 0.993530638 0.996304902 1.017624736 1.061377522 1.433225758 1.522990272</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">283</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.63753475" y3="1.85778513" z3="5.21051539">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.85633386" y3="2.65637203" z3="4.47615909">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.41283619" y3="1.97586198" z3="5.53429848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.28352196" y3="2.03142363" z3="6.0886868">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87406347" y3="0.47611428" z3="4.60134753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65573315" y3="-0.29822647" z3="5.35742286">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15787919" y3="0.31605135" z3="3.77130153">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29516226" y3="0.26904126" z3="4.06536577">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36418339" y3="-0.73892893" z3="3.61323874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46190198" y3="0.9913155" z3="3.2399787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43389748" y3="0.41849558" z3="5.08675833">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.3894023" y3="0.37809439" z3="4.53517402">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.37819077" y3="1.3981386" z3="5.59607515">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49775751" y3="-0.7070747" z3="6.1291561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51319958" y3="-1.73267475" z3="8.21293548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44564922" y3="-2.3272842" z3="8.19013583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38473578" y3="-1.37139813" z3="9.25675226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33323393" y3="-2.67024013" z3="7.89554096">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24171132" y3="-3.44371306" z3="8.68797291">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.3981647" y3="-2.07706226" z3="7.92984586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45692144" y3="-3.3622701" z3="6.5382494">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54392546" y3="-2.59104949" z3="5.75228876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41461065" y3="-3.91115664" z3="6.50668358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30691969" y3="-4.3124493" z3="6.19196395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55536546" y3="-4.84245249" z3="5.25275112">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.22150702" y3="-5.09541176" z3="6.97166854">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.0469131" y3="-3.62206956" z3="6.02140793">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97802516" y3="-2.80842585" z3="5.27630676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39735954" y3="-3.17213718" z3="6.96649742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82372246" y3="-4.33109292" z3="5.6812285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31615899" y3="-1.63562651" z3="5.94368907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66960882" y3="-0.57988177" z3="7.26418707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86730228" y3="0.16442997" z3="7.2499141">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78931132" y3="2.33975598" z3="7.70445305">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49992353" y3="2.68122682" z3="6.92861953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.95167657" y3="3.05354285" z3="7.7528493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31972028" y3="2.35967997" z3="8.6764252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25906436" y3="0.94050873" z3="7.39475503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10482515" y3="0.23279361" z3="7.31303161">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76732999" y3="0.94021214" z3="6.40910582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.2725331" y3="0.4035055" z3="8.43044968">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14818702" y3="-0.68278195" z3="8.28829717">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68622413" y3="0.54828083" z3="9.45287013">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89844468" y3="1.07197606" z3="8.40818342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68388753" y3="2.15304678" z3="7.86132557">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23712119" y3="0.72621139" z3="9.24202474">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6375,1.8578,5.2105;-.8563,2.6564,4.4762;.4128,1.9759,5.5343;-1.2835,2.0314,6.0887;-.8741,.4761,4.6013;-.6557,-.2982,5.3574;-.1579,.3161,3.7713;-2.2952,.269,4.0654;-2.3642,-.7389,3.6132;-2.4619,.9913,3.24;-3.4339,.4185,5.0868;-4.3894,.3781,4.5352;-3.3782,1.3981,5.5961;-3.4978,-.7071,6.1292;-2.5132,-1.7327,8.2129;-3.4456,-2.3273,8.1901;-2.3847,-1.3714,9.2568;-1.3332,-2.6702,7.8955;-1.2417,-3.4437,8.688;-.3982,-2.0771,7.9298;-1.4569,-3.3623,6.5382;-1.5439,-2.591,5.7523;-2.4146,-3.9112,6.5067;-.3069,-4.3124,6.192;-.5554,-4.8425,5.2528;-.2215,-5.0954,6.9717;1.0469,-3.6221,6.0214;.978,-2.8084,5.2763;1.3974,-3.1721,6.9665;1.8237,-4.3311,5.6812;-4.3162,-1.6356,5.9437;-2.6696,-.5799,7.2642;-1.8673,.1644,7.2499;-6.7893,2.3398,7.7045;-7.4999,2.6812,6.9286;-5.9517,3.0535,7.7528;-7.3197,2.3597,8.6764;-6.2591,.9405,7.3948;-7.1048,.2328,7.313;-5.7673,.9402,6.4091;-5.2725,.4035,8.4304;-5.1482,-.6828,8.2883;-5.6862,.5483,9.4529;-3.8984,1.072,8.4082;-3.6839,2.153,7.8613;-3.2371,.7262,9.242;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723421017638</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000265243472 0.000060170026 0.008872311510 0.002576121608</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001696554479 0.001131036319</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012989145 0.000081322 0.000246846 0.000299805 0.000574534 0.000766562 0.001520836 0.002641399 0.003411046 0.004502418 0.005474868 0.006345790 0.008408268 0.008743172 0.009450036 0.010447633 0.011134373 0.012115404 0.014783542 0.016165681 0.017340057 0.018979170 0.020656224 0.023170350 0.023703186 0.026289545 0.028417915 0.031043613 0.038816851 0.040652312 0.042909049 0.048304843 0.049050763 0.050847027 0.051579363 0.052928494 0.055385886 0.057302029 0.057595533 0.059279192 0.059648221 0.061133057 0.063745946 0.064894230 0.067497453 0.068084409 0.068986633 0.073345421 0.075739674 0.076576183 0.080713834 0.082019195 0.083608363 0.084984164 0.087067085 0.090182877 0.098792050 0.099769876 0.105729795 0.109613764 0.114654803 0.117171618 0.117764707 0.117955685 0.124237351 0.127141905 0.137637800 0.139686506 0.142082898 0.147615262 0.149230870 0.152609285 0.160117935 0.165387542 0.177719157 0.178846940 0.181804148 0.186028908 0.187652147 0.201732828 0.204957956 0.215510770 0.221781344 0.228313587 0.231709858 0.244764363 0.264211206 0.272887130 0.296245198 0.326340766 0.330954134 0.341351307 0.372514707 0.435896556 0.451625296 0.481151197 0.526300562 0.586294638 0.620866765 0.628599372 0.661541781 0.701202498 0.740337647 0.750591209 0.759181438 0.773691192 0.777436903 0.793691784 0.800447187 0.810212150 0.819165470 0.824864321 0.828303888 0.841695881 0.855500304 0.863688268 0.874631877 0.883733659 0.907120485 0.912482912 0.915822263 0.927667396 0.930740396 0.937700305 0.943147261 0.970223814 0.993520674 0.996310932 1.017621686 1.061384614 1.433228192 1.522990455</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">284</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.6433571" y3="1.86234175" z3="5.21091678">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.86480461" y3="2.65934515" z3="4.47585742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40634551" y3="1.98473429" z3="5.53488036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.29028679" y3="2.03416478" z3="6.08882054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87464418" y3="0.4795446" z3="4.60248284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65402129" y3="-0.29383359" z3="5.35892345">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15751009" y3="0.32154138" z3="3.77295638">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2946701" y3="0.2674788" z3="4.06569886">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36022673" y3="-0.74124882" z3="3.61497879">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46291932" y3="0.98821303" z3="3.23918455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43455022" y3="0.4154138" z3="5.08590317">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38973993" y3="0.37292693" z3="4.53373989">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38105085" y3="1.39554635" z3="5.59432847">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49767868" y3="-0.70910961" z3="6.12943434">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51145185" y3="-1.73324951" z3="8.21317956">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44400613" y3="-2.32768098" z3="8.1917015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38148253" y3="-1.37133138" z3="9.25684079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33184524" y3="-2.6712035" z3="7.89520215">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24041457" y3="-3.44492676" z3="8.68752283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39650144" y3="-2.07832648" z3="7.92948014">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45587202" y3="-3.36257523" z3="6.53758671">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54119824" y3="-2.59064021" z3="5.75193276">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41432332" y3="-3.90975115" z3="6.50489492">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30733957" y3="-4.31454025" z3="6.1917629">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55527458" y3="-4.84330893" z3="5.25200589">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.22432595" y3="-5.09836692" z3="6.97086332">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04803158" y3="-3.62644047" z3="6.02363865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98176488" y3="-2.81212386" z3="5.27916398">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39782729" y3="-3.17800138" z3="6.96955002">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82396877" y3="-4.33676412" z3="5.68360285">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31670903" y3="-1.63749194" z3="5.94574619">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66843474" y3="-0.5812596" z3="7.26367984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86645055" y3="0.16348093" z3="7.24852453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78846574" y3="2.34221959" z3="7.70676936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49915382" y3="2.68595565" z3="6.93202917">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.9507963" y3="3.05579862" z3="7.75713174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31881878" y3="2.35949306" z3="8.678892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25844211" y3="0.9437108" z3="7.39325522">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10419282" y3="0.23623094" z3="7.30946502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76642036" y3="0.94626544" z3="6.40766228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27236497" y3="0.40384911" z3="8.42778594">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14862239" y3="-0.68217237" z3="8.28330586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68598137" y3="0.54683088" z3="9.4504422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89789312" y3="1.07162808" z3="8.40644064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68258661" y3="2.1522258" z3="7.85901806">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23707879" y3="0.72586351" z3="9.24070538">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6434,1.8623,5.2109;-.8648,2.6593,4.4759;.4063,1.9847,5.5349;-1.2903,2.0342,6.0888;-.8746,.4795,4.6025;-.654,-.2938,5.3589;-.1575,.3215,3.773;-2.2947,.2675,4.0657;-2.3602,-.7412,3.615;-2.4629,.9882,3.2392;-3.4346,.4154,5.0859;-4.3897,.3729,4.5337;-3.3811,1.3955,5.5943;-3.4977,-.7091,6.1294;-2.5115,-1.7332,8.2132;-3.444,-2.3277,8.1917;-2.3815,-1.3713,9.2568;-1.3318,-2.6712,7.8952;-1.2404,-3.4449,8.6875;-.3965,-2.0783,7.9295;-1.4559,-3.3626,6.5376;-1.5412,-2.5906,5.7519;-2.4143,-3.9098,6.5049;-.3073,-4.3145,6.1918;-.5553,-4.8433,5.252;-.2243,-5.0984,6.9709;1.048,-3.6264,6.0236;.9818,-2.8121,5.2792;1.3978,-3.178,6.9696;1.824,-4.3368,5.6836;-4.3167,-1.6375,5.9457;-2.6684,-.5813,7.2637;-1.8665,.1635,7.2485;-6.7885,2.3422,7.7068;-7.4992,2.686,6.932;-5.9508,3.0558,7.7571;-7.3188,2.3595,8.6789;-6.2584,.9437,7.3933;-7.1042,.2362,7.3095;-5.7664,.9463,6.4077;-5.2724,.4038,8.4278;-5.1486,-.6822,8.2833;-5.686,.5468,9.4504;-3.8979,1.0716,8.4064;-3.6826,2.1522,7.859;-3.2371,.7259,9.2407;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723421282288</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000190186800 0.000053941277 0.005946917984 0.001675313501</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002366094813 0.001577396542</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012985834 0.000026140 0.000194063 0.000359707 0.000563429 0.000810569 0.001513295 0.002639542 0.003399527 0.004500331 0.005464901 0.006294987 0.008416556 0.008744150 0.009458829 0.010445661 0.011135864 0.012110943 0.014780952 0.016164602 0.017354548 0.018986644 0.020659513 0.023172134 0.023700842 0.026286679 0.028418505 0.031049227 0.038839616 0.040655810 0.042935845 0.048306343 0.049044501 0.050864872 0.051579832 0.052935187 0.055381960 0.057316901 0.057597756 0.059293551 0.059648001 0.061132407 0.063751854 0.064923073 0.067504579 0.068080889 0.068990803 0.073345096 0.075730613 0.076577091 0.080711184 0.082017797 0.083610507 0.084983904 0.087074993 0.090180816 0.098791790 0.099770661 0.105779907 0.109616784 0.114657493 0.117172934 0.117773710 0.117965274 0.124238335 0.127147890 0.137637133 0.139695036 0.142099687 0.147616618 0.149231149 0.152617736 0.160115840 0.165395344 0.177720037 0.178832227 0.181805859 0.186027880 0.187658901 0.201730930 0.204955603 0.215499094 0.221792044 0.228323236 0.231714644 0.244769571 0.264213838 0.272887463 0.296234042 0.326345694 0.330997087 0.341361081 0.372513179 0.435897762 0.451623516 0.481161122 0.526323376 0.586317030 0.620837742 0.628599939 0.661542690 0.701202821 0.740317571 0.750596343 0.759191298 0.773692581 0.777444399 0.793755010 0.800456135 0.810223496 0.819159381 0.824881120 0.828322996 0.841695728 0.855520227 0.863672869 0.874722102 0.883752798 0.907121925 0.912483834 0.915821989 0.927699116 0.930748349 0.937703127 0.943152577 0.970217590 0.993500208 0.996318276 1.017626728 1.061392078 1.433234639 1.523006697</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">285</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.64729782" y3="1.86580814" z3="5.21093369">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.87075153" y3="2.66267281" z3="4.47610902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40223263" y3="1.99045055" z3="5.53498244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.29465884" y3="2.03592569" z3="6.08877411">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.8752872" y3="0.48248164" z3="4.60219138">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65296013" y3="-0.29035861" z3="5.35864623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15771858" y3="0.32616145" z3="3.77263914">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29485039" y3="0.26714358" z3="4.06529959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.35844566" y3="-0.74209087" z3="3.61518609">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46420969" y3="0.98683518" z3="3.23818384">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43532629" y3="0.41373807" z3="5.08513158">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49780297" y3="-0.71060282" z3="6.128988">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44392332" y3="-2.32871005" z3="8.19116702">
                           <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>
                        <atom elementType="H" id="a20" x3="-0.39630041" y3="-2.07997149" z3="7.93045245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45509885" y3="-3.36370784" z3="6.53763131">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41383085" y3="-3.91073063" z3="6.50457754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30660969" y3="-4.31611354" z3="6.19235845">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.5543826" y3="-4.84436804" z3="5.25202168">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.22452684" y3="-5.10030648" z3="6.97121952">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04924967" y3="-3.62867266" z3="6.0254912">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98393529" y3="-2.81423742" z3="5.28088262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39833164" y3="-3.18030201" z3="6.97180463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82527887" y3="-4.33925305" z3="5.68657109">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31739614" y3="-1.63874099" z3="5.94614029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66803169" y3="-0.5826868" z3="7.26265695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86600064" y3="0.16185563" z3="7.24740693">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78688722" y3="2.34415463" z3="7.70802946">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49770779" y3="2.68935325" z3="6.93402646">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94869021" y3="3.05714638" z3="7.75870821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31666788" y3="2.36073989" z3="8.68040642">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25787026" y3="0.94563814" z3="7.39275231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10411448" y3="0.23889828" z3="7.30807559">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76581779" y3="0.94905004" z3="6.40721435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27197885" y3="0.40408815" z3="8.42668849">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14893361" y3="-0.68184904" z3="8.28105983">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68537995" y3="0.54628785" z3="9.4495484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89726428" y3="1.07126215" z3="8.40585548">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68110197" y3="2.15169202" z3="7.85845816">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.2365933" y3="0.72479175" z3="9.23990509">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6473,1.8658,5.2109;-.8708,2.6627,4.4761;.4022,1.9905,5.535;-1.2947,2.0359,6.0888;-.8753,.4825,4.6022;-.653,-.2904,5.3586;-.1577,.3262,3.7726;-2.2949,.2671,4.0653;-2.3584,-.7421,3.6152;-2.4642,.9868,3.2382;-3.4353,.4137,5.0851;-4.3902,.37,4.5327;-3.3829,1.3941,5.5934;-3.4978,-.7106,6.129;-2.5113,-1.7343,8.2127;-3.4439,-2.3287,8.1912;-2.3819,-1.372,9.256;-1.3317,-2.6725,7.8954;-1.2411,-3.4465,8.6875;-.3963,-2.08,7.9305;-1.4551,-3.3637,6.5376;-1.5395,-2.5918,5.752;-2.4138,-3.9107,6.5046;-.3066,-4.3161,6.1924;-.5544,-4.8444,5.252;-.2245,-5.1003,6.9712;1.0492,-3.6287,6.0255;.9839,-2.8142,5.2809;1.3983,-3.1803,6.9718;1.8253,-4.3393,5.6866;-4.3174,-1.6387,5.9461;-2.668,-.5827,7.2627;-1.866,.1619,7.2474;-6.7869,2.3442,7.708;-7.4977,2.6894,6.934;-5.9487,3.0571,7.7587;-7.3167,2.3607,8.6804;-6.2579,.9456,7.3928;-7.1041,.2389,7.3081;-5.7658,.9491,6.4072;-5.272,.4041,8.4267;-5.1489,-.6818,8.2811;-5.6854,.5463,9.4495;-3.8973,1.0713,8.4059;-3.6811,2.1517,7.8585;-3.2366,.7248,9.2399;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723421350772</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000215857842 0.000047090965 0.006413702818 0.001730063466</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.002084705357 0.001389803571</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012984309 -0.000008518 0.000139127 0.000336296 0.000560440 0.000838390 0.001514056 0.002648190 0.003390450 0.004499693 0.005460261 0.006288380 0.008420730 0.008748987 0.009460123 0.010435623 0.011142127 0.012110320 0.014781476 0.016172185 0.017353197 0.019002044 0.020661049 0.023174258 0.023699251 0.026285876 0.028421174 0.031058479 0.038860141 0.040658159 0.042962700 0.048307474 0.049046751 0.050876631 0.051580063 0.052946112 0.055381189 0.057333266 0.057600861 0.059305888 0.059651264 0.061132608 0.063758602 0.064946687 0.067508046 0.068082431 0.068997843 0.073347439 0.075733679 0.076577218 0.080711338 0.082016700 0.083613315 0.084981365 0.087084400 0.090186221 0.098792817 0.099775341 0.105831287 0.109618655 0.114660497 0.117173718 0.117778063 0.117971062 0.124234944 0.127154882 0.137638767 0.139703503 0.142113899 0.147619679 0.149231191 0.152623379 0.160115781 0.165399589 0.177720208 0.178832903 0.181807786 0.186030651 0.187667259 0.201735615 0.204960622 0.215494890 0.221800041 0.228325569 0.231723738 0.244769349 0.264219899 0.272888096 0.296238885 0.326347367 0.331035038 0.341375457 0.372514640 0.435898215 0.451623332 0.481169226 0.526342577 0.586333378 0.620847964 0.628600367 0.661542965 0.701205473 0.740326905 0.750602165 0.759199566 0.773695331 0.777451991 0.793798315 0.800460343 0.810230848 0.819173506 0.824894801 0.828334193 0.841696017 0.855535030 0.863668881 0.874805822 0.883782184 0.907124877 0.912486643 0.915826289 0.927718512 0.930757761 0.937706843 0.943166723 0.970239378 0.993504830 0.996324889 1.017637892 1.061400201 1.433241046 1.523018041</array>
            </module>
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">286</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-0.6442088" y3="1.86205653" z3="5.21082453">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.86601545" y3="2.6591172" z3="4.47579721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40547381" y3="1.98483708" z3="5.53495093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.29130865" y3="2.03355694" z3="6.08861892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87480714" y3="0.47907871" z3="4.60233037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65403802" y3="-0.29411907" z3="5.358897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15745259" y3="0.32127845" z3="3.77289804">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.2947299" y3="0.2663908" z3="4.06535223">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.359987" y3="-0.74257093" z3="3.6149355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46292723" y3="0.98670739" z3="3.23851268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43487561" y3="0.41443588" z3="5.0853072">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38989828" y3="0.37207558" z3="4.53296636">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38120267" y3="1.39461117" z3="5.59371198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49849308" y3="-0.7100952" z3="6.12888299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51288849" y3="-1.73491186" z3="8.21250341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44537802" y3="-2.32943926" z3="8.18991924">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38423908" y3="-1.37311652" z3="9.25625062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33280149" y3="-2.6725657" z3="7.89563338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24179842" y3="-3.44633909" z3="8.68794148">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39769641" y3="-2.07942741" z3="7.93076248">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45551615" y3="-3.36397477" z3="6.53793707">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54198629" y3="-2.59213656" z3="5.75238395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41313624" y3="-3.91286393" z3="6.50532876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30535643" y3="-4.31406941" z3="6.1920734">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.5527142" y3="-4.8433542" z3="5.25231374">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.22086757" y3="-5.09767554" z3="6.9712591">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04885284" y3="-3.62372337" z3="6.02360159">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.98111733" y3="-2.80988271" z3="5.27862461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39783607" y3="-3.17407854" z3="6.96930282">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82610045" y3="-4.33283935" z3="5.68424939">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.31822185" y3="-1.63794602" z3="5.94527001">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66903546" y3="-0.58286879" z3="7.26291218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.86679257" y3="0.16151593" z3="7.24808576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78730513" y3="2.3442062" z3="7.70796117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49799325" y3="2.68917685" z3="6.93376277">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94914289" y3="3.05720694" z3="7.75868082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31731503" y3="2.36105393" z3="8.68023976">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25821356" y3="0.94558374" z3="7.39322721">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10440573" y3="0.23875807" z3="7.30868899">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76595597" y3="0.9486163" z3="6.40777445">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27259502" y3="0.40446034" z3="8.42758746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.14955789" y3="-0.68155155" z3="8.282742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68620232" y3="0.54741203" z3="9.45025602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89777693" y3="1.07140376" z3="8.4066724">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68150847" y3="2.15184827" z3="7.85944017">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23700399" y3="0.7246179" z3="9.24051608">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6442,1.8621,5.2108;-.866,2.6591,4.4758;.4055,1.9848,5.535;-1.2913,2.0336,6.0886;-.8748,.4791,4.6023;-.654,-.2941,5.3589;-.1575,.3213,3.7729;-2.2947,.2664,4.0654;-2.36,-.7426,3.6149;-2.4629,.9867,3.2385;-3.4349,.4144,5.0853;-4.3899,.3721,4.533;-3.3812,1.3946,5.5937;-3.4985,-.7101,6.1289;-2.5129,-1.7349,8.2125;-3.4454,-2.3294,8.1899;-2.3842,-1.3731,9.2563;-1.3328,-2.6726,7.8956;-1.2418,-3.4463,8.6879;-.3977,-2.0794,7.9308;-1.4555,-3.364,6.5379;-1.542,-2.5921,5.7524;-2.4131,-3.9129,6.5053;-.3054,-4.3141,6.1921;-.5527,-4.8434,5.2523;-.2209,-5.0977,6.9713;1.0489,-3.6237,6.0236;.9811,-2.8099,5.2786;1.3978,-3.1741,6.9693;1.8261,-4.3328,5.6842;-4.3182,-1.6379,5.9453;-2.669,-.5829,7.2629;-1.8668,.1615,7.2481;-6.7873,2.3442,7.708;-7.498,2.6892,6.9338;-5.9491,3.0572,7.7587;-7.3173,2.3611,8.6802;-6.2582,.9456,7.3932;-7.1044,.2388,7.3087;-5.766,.9486,6.4078;-5.2726,.4045,8.4276;-5.1496,-.6816,8.2827;-5.6862,.5474,9.4503;-3.8978,1.0714,8.4067;-3.6815,2.1518,7.8594;-3.237,.7246,9.2405;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-738.723421567419</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000106808627 0.000024387630 0.004705600715 0.001150411345</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.004213142810 0.002808761874</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="132">-0.012985968 0.000045639 0.000184530 0.000354393 0.000569974 0.000845902 0.001508450 0.002648022 0.003380350 0.004494416 0.005451530 0.006256570 0.008426203 0.008750275 0.009466512 0.010423958 0.011139655 0.012109273 0.014780950 0.016170323 0.017351833 0.019008520 0.020664772 0.023176140 0.023693789 0.026284116 0.028423451 0.031060219 0.038877032 0.040660381 0.042986496 0.048308262 0.049046456 0.050886547 0.051579519 0.052955170 0.055380312 0.057350952 0.057603340 0.059318328 0.059656725 0.061132199 0.063762817 0.064975472 0.067511877 0.068073277 0.069000270 0.073350373 0.075731239 0.076576775 0.080710346 0.082015971 0.083614370 0.084972631 0.087088492 0.090186404 0.098794425 0.099779068 0.105883262 0.109620534 0.114663412 0.117174534 0.117784339 0.117980300 0.124231561 0.127161950 0.137638823 0.139711776 0.142127860 0.147621301 0.149231609 0.152628724 0.160113972 0.165403570 0.177720114 0.178823907 0.181807772 0.186036357 0.187675999 0.201741318 0.204965386 0.215490952 0.221810855 0.228325481 0.231736879 0.244774432 0.264223884 0.272888783 0.296225962 0.326349783 0.331082435 0.341386389 0.372514319 0.435900909 0.451622818 0.481176778 0.526364477 0.586355674 0.620843895 0.628600955 0.661543766 0.701207573 0.740334321 0.750607752 0.759209082 0.773698236 0.777457098 0.793848117 0.800467289 0.810239959 0.819176094 0.824908381 0.828350217 0.841696637 0.855550448 0.863667855 0.874885880 0.883807666 0.907129546 0.912487630 0.915828105 0.927741489 0.930766846 0.937710311 0.943179132 0.970245145 0.993505360 0.996334741 1.017648135 1.061405919 1.433247214 1.523029697</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="-0.64293599" y3="1.85987075" z3="5.21060786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-0.86392849" y3="2.65705184" z3="4.47547484">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="0.40680138" y3="1.98178036" z3="5.53490198">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-1.29000314" y3="2.03200377" z3="6.08831">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-0.87467396" y3="0.47704891" z3="4.60220785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-0.65471748" y3="-0.29626692" z3="5.35888743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-0.15731926" y3="0.31854369" z3="3.77289593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-2.29472851" y3="0.2655799" z3="4.06508313">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-2.36075609" y3="-0.74329497" z3="3.61460326">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-2.46229226" y3="0.98610031" z3="3.23829172">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.43480164" y3="0.41442152" z3="5.08503893">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-4.38985299" y3="0.37276259" z3="4.53268959">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-3.38046136" y3="1.39454745" z3="5.59346623">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.49909371" y3="-0.71018922" z3="6.12850401">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-2.51422958" y3="-1.73561903" z3="8.21213932">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-3.44655444" y3="-2.33035178" z3="8.18859706">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.38649928" y3="-1.37414019" z3="9.25611241">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-1.33362635" y3="-2.672809" z3="7.89587737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-1.24259814" y3="-3.44648454" z3="8.68826093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="-0.39883228" y3="-2.07922443" z3="7.93136356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="-1.45548446" y3="-3.36438332" z3="6.53819245">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-1.54320753" y3="-2.59268367" z3="5.75265864">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="-2.41229266" y3="-3.91468354" z3="6.50573667">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="-0.30396648" y3="-4.31278302" z3="6.19221762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="-0.55086105" y3="-4.8429151" z3="5.2528338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="-0.21787574" y3="-5.09586731" z3="6.97173528">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="1.04903021" y3="-3.62031334" z3="6.02280627">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="0.97974331" y3="-2.80716896" z3="5.27724081">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="1.39758734" y3="-3.16937294" z3="6.96804007">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="1.82734375" y3="-4.32841148" z3="5.68374377">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-4.3189444" y3="-1.63784453" z3="5.94444408">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="C" id="a32" x3="-2.66989212" y3="-0.58335809" z3="7.26274485">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a33" x3="-1.867493" y3="0.16086784" z3="7.24824754">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a34" x3="-6.78693145" y3="2.34503477" z3="7.70884054">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a35" x3="-7.49748241" y3="2.69083948" z3="6.93487287">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.94847294" y3="3.05765316" z3="7.76003443">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-7.31693808" y3="2.36151379" z3="8.6811237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a38" x3="-6.25839771" y3="0.94636115" z3="7.39337583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a39" x3="-7.10482991" y3="0.23986931" z3="7.30840304">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76594909" y3="0.9496507" z3="6.40801394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a41" x3="-5.27315755" y3="0.40457476" z3="8.42772585">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a42" x3="-5.15047272" y3="-0.68146161" z3="8.28285239">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-5.68687689" y3="0.54761067" z3="9.4503327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a44" x3="-3.89813326" y3="1.0710819" z3="8.40716323">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a45" x3="-3.68142798" y3="2.15162072" z3="7.86034319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="-3.23748241" y3="0.72369384" z3="9.24085128">
                           <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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a38" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a41" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a41 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:-.6429,1.8599,5.2106;-.8639,2.6571,4.4755;.4068,1.9818,5.5349;-1.29,2.032,6.0883;-.8747,.477,4.6022;-.6547,-.2963,5.3589;-.1573,.3185,3.7729;-2.2947,.2656,4.0651;-2.3608,-.7433,3.6146;-2.4623,.9861,3.2383;-3.4348,.4144,5.085;-4.3899,.3728,4.5327;-3.3805,1.3945,5.5935;-3.4991,-.7102,6.1285;-2.5142,-1.7356,8.2121;-3.4466,-2.3304,8.1886;-2.3865,-1.3741,9.2561;-1.3336,-2.6728,7.8959;-1.2426,-3.4465,8.6883;-.3988,-2.0792,7.9314;-1.4555,-3.3644,6.5382;-1.5432,-2.5927,5.7527;-2.4123,-3.9147,6.5057;-.304,-4.3128,6.1922;-.5509,-4.8429,5.2528;-.2179,-5.0959,6.9717;1.049,-3.6203,6.0228;.9797,-2.8072,5.2772;1.3976,-3.1694,6.968;1.8273,-4.3284,5.6837;-4.3189,-1.6378,5.9444;-2.6699,-.5834,7.2627;-1.8675,.1609,7.2482;-6.7869,2.345,7.7088;-7.4975,2.6908,6.9349;-5.9485,3.0577,7.76;-7.3169,2.3615,8.6811;-6.2584,.9464,7.3934;-7.1048,.2399,7.3084;-5.7659,.9497,6.408;-5.2732,.4046,8.4277;-5.1505,-.6815,8.2829;-5.6869,.5476,9.4503;-3.8981,1.0711,8.4072;-3.6814,2.1516,7.8603;-3.2375,.7237,9.2409;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-738.723421682533</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">-113.30149553 24.09861012 33.01765485 39.41627114 50.91478215 59.54675529 67.71744130 83.53743167 102.18383656 108.69050374 111.83264248 130.22611133 149.71084185 189.91567079 194.43914502 216.37527720 227.22780933 235.57235219 261.18143786 269.65090749 296.91901694 305.68260421 318.31521234 347.10245083 370.63321025 396.67444810 411.02138475 442.43287522 485.25071732 546.42672074 582.44064072 662.73338160 746.91745673 752.78451533 760.43481294 772.60081548 792.26704034 805.82320841 822.13492500 844.20324102 847.98406702 860.14590607 881.12740664 895.19047213 933.10152990 945.74407024 963.68923949 974.46763713 993.56216857 996.01523662 1022.66399096 1035.42547485 1073.22070805 1080.42418041 1101.23762553 1108.02460534 1116.18352061 1120.07729143 1138.60307940 1140.32985100 1150.90533139 1155.62678932 1197.24139354 1219.53449189 1245.69484174 1253.79498410 1259.91342028 1273.38792808 1309.15286380 1313.32563383 1325.47070078 1330.54597141 1352.40397648 1358.54521229 1371.01574882 1373.41540537 1382.98913813 1385.58587262 1391.89250406 1399.81521432 1403.83259406 1417.25182522 1422.03157126 1425.42516615 1429.94653787 1452.78510644 1458.56489288 1469.63762411 1472.42235996 1475.86573785 1482.01365321 1484.66640538 1485.47108510 1487.00191069 1489.84876614 1493.33461003 1495.74532324 1502.55177897 1508.80863685 1512.87652432 1523.64932093 1677.77056573 1731.07222752 2896.05052655 2955.85822971 2976.44033816 2981.36557775 2994.17318589 3008.51260696 3008.95117547 3011.80603958 3019.31085426 3021.58703948 3037.38739852 3038.72365887 3042.74038029 3049.31344036 3055.10363232 3062.57248915 3065.77811080 3082.59290777 3086.09370347 3099.90800233 3101.00864711 3104.42842487 3107.70997952 3107.97733048 3122.45748587 3124.27327487 3134.34552528 3148.89176688 3183.51647913</array>
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                        </atom>
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                        </atom>
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                        </atom>
                        <atom elementType="O" id="a45" x3="2.59461173" y3="0.55745493" z3="-1.47388325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a46" x3="1.61887241" y3="-1.10006372" z3="-2.13903747">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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 a44" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                     </bondArray>
                     <formula concise="C15H29O2">
                        <atomArray count="15 29 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H21O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,32,14,31;34,38,41,44,45/CRV:10.3,11.3,12.1;4.3,5.1/rA:46nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHO1C3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s14s15;s32;;s34;s34;s34;s34;s38;s38;s38;s41;s41;s41;s44;s44;/rC:-.3516,3.3068,-1.1581;.1808,4.219,-.8275;-.9723,3.5767,-2.0321;.4113,2.5838,-1.4957;-1.2086,2.7357,-.0288;-1.7203,1.8241,-.3841;-2.0041,3.4626,.2288;-.4193,2.4061,1.2432;-1.1212,2.0338,2.0139;.0054,3.3507,1.6408;.717,1.3826,1.0902;1.2747,1.3521,2.0426;1.4204,1.6936,.2961;.2418,-.0542,.831;-.7232,-1.7109,-.8083;-.4358,-2.4374,-.0253;-.3685,-2.1227,-1.7786;-2.2609,-1.6431,-.8652;-2.6714,-2.6286,-1.1734;-2.5484,-.9243,-1.6578;-2.8991,-1.2322,.4615;-2.4909,-.2512,.7637;-2.5666,-1.9338,1.2467;-4.4288,-1.1631,.4469;-4.7855,-.9748,1.4773;-4.8445,-2.148,.1545;-4.9987,-.0829,-.4737;-4.5688,.9052,-.2274;-4.7668,-.2863,-1.5335;-6.0978,-.0093,-.3806;.1972,-.8437,1.8012;-.0503,-.4041,-.5041;-.1531,.3929,-1.2472;4.9566,-.4224,.3053;5.5437,.0369,1.1225;4.8202,.3248,-.4926;5.5516,-1.2624,-.1032;3.5938,-.9032,.802;3.7331,-1.6271,1.6262;3.0364,-.0564,1.233;2.7311,-1.5541,-.2779;1.9033,-2.1054,.1976;3.3341,-2.3014,-.8394;2.1585,-.5808,-1.3076;2.5946,.5575,-1.4739;1.6189,-1.1001,-2.139;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
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                        </atom>
                        <atom elementType="H" id="a2" x3="0.18080219" y3="4.21899139" z3="-0.82753043">
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                        </atom>
                        <atom elementType="H" id="a3" x3="-0.97226166" y3="3.57671301" z3="-2.03212749">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="0.41130437" y3="2.58378565" z3="-1.49568675">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-1.20863057" y3="2.73569379" z3="-0.02884754">
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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="a8" x3="-0.41933877" y3="2.40610624" z3="1.24322459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-1.12118486" y3="2.03375872" z3="2.01386695">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="0.00537263" y3="3.35074182" z3="1.64083643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="0.71702513" y3="1.38262941" z3="1.09024525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-0.72323482" y3="-1.71093768" z3="-0.80827473">
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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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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                        </atom>
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                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a32" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a32" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="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"/>
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                        <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:-.3516,3.3068,-1.1581;.1808,4.219,-.8275;-.9723,3.5767,-2.0321;.4113,2.5838,-1.4957;-1.2086,2.7357,-.0288;-1.7203,1.8241,-.3841;-2.0041,3.4626,.2288;-.4193,2.4061,1.2432;-1.1212,2.0338,2.0139;.0054,3.3507,1.6408;.717,1.3826,1.0902;1.2747,1.3521,2.0426;1.4204,1.6936,.2961;.2418,-.0542,.831;-.7232,-1.7109,-.8083;-.4358,-2.4374,-.0253;-.3685,-2.1227,-1.7786;-2.2609,-1.6431,-.8652;-2.6714,-2.6286,-1.1734;-2.5484,-.9243,-1.6578;-2.8991,-1.2322,.4615;-2.4909,-.2512,.7637;-2.5666,-1.9338,1.2467;-4.4288,-1.1631,.4469;-4.7855,-.9748,1.4773;-4.8445,-2.148,.1545;-4.9987,-.0829,-.4737;-4.5688,.9052,-.2274;-4.7668,-.2863,-1.5335;-6.0978,-.0093,-.3806;.1972,-.8437,1.8012;-.0503,-.4041,-.5041;-.1531,.3929,-1.2472;4.9566,-.4224,.3053;5.5437,.0369,1.1225;4.8202,.3248,-.4926;5.5516,-1.2624,-.1032;3.5938,-.9032,.802;3.7331,-1.6271,1.6262;3.0364,-.0564,1.233;2.7311,-1.5541,-.2779;1.9033,-2.1054,.1976;3.3341,-2.3014,-.8394;2.1585,-.5808,-1.3076;2.5946,.5575,-1.4739;1.6189,-1.1001,-2.139;</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">-738.723421682533</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417543573800</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.305878108733</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">0.435695726228</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439472464505</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.283949218028</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">0.000053439986</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">0.000121772767</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367114535604</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.356307146929</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">-738.723421682533</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.417543573800</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.305878108733</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">0.435695726228</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.439472464505</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.283949218028</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">0.000053439986</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">0.000121772767</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.367114535604</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.356307146929</scalar>
                  </module>
               </property>
            </propertyList>
            <molecule cmlx:templateRef="atom" id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="-0.64293599" y3="1.85987075" z3="5.21060786">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a2" x3="-0.86392849" y3="2.65705184" z3="4.47547484">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a3" x3="0.40680138" y3="1.98178036" z3="5.53490198">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a4" x3="-1.29000314" y3="2.03200377" z3="6.08831">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a5" x3="-0.87467396" y3="0.47704891" z3="4.60220785">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a6" x3="-0.65471748" y3="-0.29626692" z3="5.35888743">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a7" x3="-0.15731926" y3="0.31854369" z3="3.77289593">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a8" x3="-2.29472851" y3="0.2655799" z3="4.06508313">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a9" x3="-2.36075609" y3="-0.74329497" z3="3.61460326">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a10" x3="-2.46229226" y3="0.98610031" z3="3.23829172">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a11" x3="-3.43480164" y3="0.41442152" z3="5.08503893">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a12" x3="-4.38985299" y3="0.37276259" z3="4.53268959">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a13" x3="-3.38046136" y3="1.39454745" z3="5.59346623">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a14" x3="-3.49909371" y3="-0.71018922" z3="6.12850401">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="C" id="a15" x3="-2.51422958" y3="-1.73561903" z3="8.21213932">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a16" x3="-3.44655444" y3="-2.33035178" z3="8.18859706">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a17" x3="-2.38649928" y3="-1.37414019" z3="9.25611241">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a18" x3="-1.33362635" y3="-2.672809" z3="7.89587737">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a19" x3="-1.24259814" y3="-3.44648454" z3="8.68826093">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a20" x3="-0.39883228" y3="-2.07922443" z3="7.93136356">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a21" x3="-1.45548446" y3="-3.36438332" z3="6.53819245">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a22" x3="-1.54320753" y3="-2.59268367" z3="5.75265864">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a23" x3="-2.41229266" y3="-3.91468354" z3="6.50573667">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a24" x3="-0.30396648" y3="-4.31278302" z3="6.19221762">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a25" x3="-0.55086105" y3="-4.8429151" z3="5.2528338">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a26" x3="-0.21787574" y3="-5.09586731" z3="6.97173528">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a27" x3="1.04903021" y3="-3.62031334" z3="6.02280627">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a28" x3="0.97974331" y3="-2.80716896" z3="5.27724081">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a29" x3="1.39758734" y3="-3.16937294" z3="6.96804007">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a30" x3="1.82734375" y3="-4.32841148" z3="5.68374377">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="O" id="a31" x3="-4.3189444" y3="-1.63784453" z3="5.94444408">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="C" id="a32" x3="-2.66989212" y3="-0.58335809" z3="7.26274485">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a33" x3="-1.867493" y3="0.16086784" z3="7.24824754">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a34" x3="-6.78693145" y3="2.34503477" z3="7.70884054">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a35" x3="-7.49748241" y3="2.69083948" z3="6.93487287">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a36" x3="-5.94847294" y3="3.05765316" z3="7.76003443">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.31693808" y3="2.36151379" z3="8.6811237">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a38" x3="-6.25839771" y3="0.94636115" z3="7.39337583">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a39" x3="-7.10482991" y3="0.23986931" z3="7.30840304">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="H" id="a40" x3="-5.76594909" y3="0.9496507" z3="6.40801394">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a41" x3="-5.27315755" y3="0.40457476" z3="8.42772585">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="H" id="a42" x3="-5.15047272" y3="-0.68146161" z3="8.28285239">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
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                  <atom elementType="H" id="a43" x3="-5.68687689" y3="0.54761067" z3="9.4503327">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                  </atom>
                  <atom elementType="C" id="a44" x3="-3.89813326" y3="1.0710819" z3="8.40716323">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                  </atom>
                  <atom elementType="O" id="a45" x3="-3.68142798" y3="2.15162072" z3="7.86034319">
                     <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                  </atom>
                  <atom elementType="H" id="a46" x3="-3.23748241" y3="0.72369384" z3="9.24085128">
                     <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 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" 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 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a41 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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