<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="grrm.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module cmlx:templateRef="final-geometry"/>
         <module cmlx:templateRef="frequencies"/>
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar cmlx:templateRef="program.name" dataType="xsd:string">GRRM</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:integer">23</scalar>
               </parameter>
               <parameter dictRef="cc:programDate">
                  <scalar dataType="xsd:string">January 23, 2023</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:jobtype">
                  <scalar dataType="xsd:string">Saddle</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">wB97XD</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">def2svpp</scalar>
               </parameter>
               <parameter dictRef="cc:charge">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="cc:multiplicity">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module cmlx:templateRef="geometry.cycle">
               <scalar cmlx:templateRef="iter" dataType="xsd:integer" dictRef="cc:cycleNumber">1</scalar>
               <module cmlx:templateRef="molecule">
                  <molecule cmlx:templateRef="atom" id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-4.35144992" y3="-1.10802385" z3="0.89041612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.27234308" y3="-0.8801169" z3="0.94169117">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.70538487" y3="-0.7874729" z3="-0.10421762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.46589041" y3="-2.20527906" z3="0.95088765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.13796684" y3="-0.41351599" z3="2.00104406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.2176514" y3="-0.57468628" z3="1.83265743">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.97960445" y3="0.67977568" z3="1.93706542">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.79826815" y3="-0.89473434" z3="3.41382705">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.99930688" y3="-1.97598648" z3="3.50334328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.4723864" y3="-0.39725823" z3="4.13444062">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.34708042" y3="-0.6268648" z3="3.82281387">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.08670073" y3="0.43751265" z3="3.68806759">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.6605139" y3="-1.19699651" z3="3.16796873">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.02433223" y3="-1.03837844" z3="5.23210874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.50031436" y3="-0.83143052" z3="7.24098244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.09253314" y3="-1.79272222" z3="6.88103538">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.13158447" y3="-1.09489368" z3="8.11012597">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35948881" y3="0.09074426" z3="7.67002407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76829187" y3="1.09872511" z3="7.86888957">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.34243031" y3="0.21040129" z3="6.82234396">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.42045353" y3="-0.36295569" z3="8.90707388">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.25483016" y3="-0.36056837" z3="9.78467299">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.18531557" y3="0.40685838" z3="9.11261709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.1063527" y3="-1.73596457" z3="8.79900082">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.03177887" y3="-1.72047042" z3="9.40190811">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.43369087" y3="-1.89936276" z3="7.75427582">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.25753356" y3="-2.91892901" z3="9.26725824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-0.02558652" y3="-2.79945929" z3="10.32827162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.6743064" y3="-3.02412514" z3="8.68820073">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.81622519" y3="-3.86654799" z3="9.17553464">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51556173" y3="-2.16315312" z3="5.6510583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.94445839" y3="-1.92990218" z3="6.63367297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.34218436" y3="-0.22188861" z3="6.13418099">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-2.01506513" y3="0.75069517" z3="5.74743283">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.48194192" y3="0.80959652" z3="9.8867835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.78677687" y3="-0.15473475" z3="9.44975991">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.34781674" y3="1.24866678" z3="10.41161897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.70033327" y3="0.59970558" z3="10.63834611">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.95855664" y3="1.76207189" z3="8.81538268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76572026" y3="2.00371555" z3="8.09814011">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.67062011" y3="2.72133296" z3="9.28229134">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.73984438" y3="1.23213421" z3="8.04140039">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.97444683" y3="0.88822167" z3="8.75763471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.30756905" y3="2.05075887" z3="7.4413617">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.1342129" y3="0.09200319" z3="7.12139237">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.3955271" y3="-1.05629419" z3="7.60089808">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.74481353" y3="0.44913381" z3="6.25966744">
                           <scalar dataType="xsd: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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3514,-1.108,.8904;-3.2723,-.8801,.9417;-4.7054,-.7875,-.1042;-4.4659,-2.2053,.9509;-5.138,-.4135,2.001;-6.2177,-.5747,1.8327;-4.9796,.6798,1.9371;-4.7983,-.8947,3.4138;-4.9993,-1.976,3.5033;-5.4724,-.3973,4.1344;-3.3471,-.6269,3.8228;-3.0867,.4375,3.6881;-2.6605,-1.197,3.168;-3.0243,-1.0384,5.2321;-1.5003,-.8314,7.241;-1.0925,-1.7927,6.881;-2.1316,-1.0949,8.1101;-.3595,.0907,7.67;-.7683,1.0987,7.8689;.3424,.2104,6.8223;.4205,-.363,8.9071;-.2548,-.3606,9.7847;1.1853,.4069,9.1126;1.1064,-1.736,8.799;2.0318,-1.7205,9.4019;1.4337,-1.8994,7.7543;.2575,-2.9189,9.2673;-.0256,-2.7995,10.3283;-.6743,-3.0241,8.6882;.8162,-3.8665,9.1755;-3.5156,-2.1632,5.6511;-3.9445,-1.9299,6.6337;-2.3422,-.2219,6.1342;-2.0151,.7507,5.7474;-5.4819,.8096,9.8868;-5.7868,-.1547,9.4498;-6.3478,1.2487,10.4116;-4.7003,.5997,10.6383;-4.9586,1.7621,8.8154;-5.7657,2.0037,8.0981;-4.6706,2.7213,9.2823;-3.7398,1.2321,8.0414;-2.9744,.8882,8.7576;-3.3076,2.0508,7.4414;-4.1342,.092,7.1214;-4.3955,-1.0563,7.6009;-4.7448,.4491,6.2597;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260685538153</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.002717809478 0.000423551688 0.027596687190 0.008420615814</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.081088165 0.000046793 0.000096780 0.000122451 0.000197878 0.000319774 0.000446079 0.000706964 0.000929059 0.001068434 0.001269996 0.002036185 0.002526584 0.002914378 0.003469929 0.003909645 0.004633912 0.005334609 0.007332667 0.008404177 0.009244482 0.011240183 0.012869746 0.013564949 0.015386894 0.017563382 0.019673493 0.024721824 0.025191756 0.031136770 0.032584705 0.032803220 0.035025856 0.035725474 0.036463490 0.041258897 0.042881647 0.046456208 0.048109112 0.048354946 0.049296566 0.052273419 0.052834302 0.053822266 0.054057775 0.055554824 0.057426753 0.058879117 0.061145518 0.064478621 0.067046128 0.068116965 0.072077314 0.072935231 0.075884921 0.076263654 0.077922200 0.080706799 0.081291092 0.084665375 0.089609934 0.096552595 0.098730462 0.099162238 0.100514934 0.110148789 0.112024092 0.112819502 0.113456519 0.119865053 0.129452787 0.133445210 0.136151688 0.138666549 0.139056838 0.148313900 0.149158728 0.151292993 0.160191298 0.161106153 0.168081270 0.175681627 0.177050908 0.179877908 0.198106741 0.199241874 0.207473540 0.216322086 0.226136796 0.231969191 0.259797523 0.264928510 0.299669323 0.306952411 0.354609977 0.382550425 0.402647302 0.446205553 0.469919771 0.513866621 0.522832386 0.589630679 0.615655154 0.626889479 0.631105467 0.707137750 0.738302075 0.748698158 0.752794646 0.767216275 0.777638565 0.780895858 0.789745036 0.795137696 0.796007281 0.799039485 0.808860779 0.820649650 0.825684014 0.836003509 0.842086937 0.852364403 0.858212197 0.868317236 0.879186549 0.902364621 0.904750952 0.909043655 0.920303489 0.921508848 0.927501026 0.934304030 1.053372447 1.143650752 1.303811339</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="-4.36006732" y3="-1.11206799" z3="0.88908524">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.28153529" y3="-0.88087774" z3="0.93754635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.71763013" y3="-0.79277185" z3="-0.10467876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.47095547" y3="-2.20967094" z3="0.95010461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.14554222" y3="-0.41963384" z3="2.00176164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.22523454" y3="-0.5843176" z3="1.83655662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.9907853" y3="0.67411548" z3="1.93662037">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.79975044" y3="-0.89879618" z3="3.41381436">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.99878227" y3="-1.98024767" z3="3.5054545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.4726183" y3="-0.40196319" z3="4.13615163">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.34751011" y3="-0.62856366" z3="3.8173715">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.08839627" y3="0.4356781" z3="3.67861944">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.6632016" y3="-1.19991321" z3="3.16124801">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.01996974" y3="-1.03826434" z3="5.22715865">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.48935097" y3="-0.83048584" z3="7.23264822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.07560306" y3="-1.7906019" z3="6.87577033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12759082" y3="-1.09642408" z3="8.09608448">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35337648" y3="0.09289375" z3="7.67440372">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76525885" y3="1.09954528" z3="7.87371059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.35546503" y3="0.21719117" z3="6.83296826">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.41896825" y3="-0.36356452" z3="8.9157111">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.26217135" y3="-0.3655305" z3="9.78884033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.18102601" y3="0.40694832" z3="9.12946742">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10833162" y3="-1.73499403" z3="8.80777363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.03135541" y3="-1.71929491" z3="9.41442937">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.4402341" y3="-1.89578073" z3="7.76408803">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.25929165" y3="-2.92009859" z3="9.27011079">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-0.02672527" y3="-2.80404784" z3="10.33075461">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.67089726" y3="-3.02378723" z3="8.68806923">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.8187156" y3="-3.8671466" z3="9.17697049">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51843654" y3="-2.15631938" z3="5.65202191">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.96509668" y3="-1.90626005" z3="6.63449506">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.32394948" y3="-0.22266801" z3="6.11986709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.98746844" y3="0.74428431" z3="5.72572101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.48680745" y3="0.80160108" z3="9.88463244">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.79814047" y3="-0.15634878" z3="9.4380837">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.35036388" y3="1.24065446" z3="10.41343319">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.70740513" y3="0.57884955" z3="10.63487689">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.95695976" y3="1.7626462" z3="8.82353848">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.76281212" y3="2.0169103" z3="8.10905118">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.66412265" y3="2.71491231" z3="9.3016562">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.73907333" y3="1.23610313" z3="8.04402158">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.97760119" y3="0.87771503" z3="8.7574508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.30123067" y3="2.0588139" z3="7.45400268">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.1366819" y3="0.10934304" z3="7.11254625">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.40592197" y3="-1.03932238" z3="7.58603897">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.73584696" y3="0.47089545" z3="6.24529966">
                           <scalar dataType="xsd: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 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3601,-1.1121,.8891;-3.2815,-.8809,.9375;-4.7176,-.7928,-.1047;-4.471,-2.2097,.9501;-5.1455,-.4196,2.0018;-6.2252,-.5843,1.8366;-4.9908,.6741,1.9366;-4.7998,-.8988,3.4138;-4.9988,-1.9802,3.5055;-5.4726,-.402,4.1362;-3.3475,-.6286,3.8174;-3.0884,.4357,3.6786;-2.6632,-1.1999,3.1612;-3.02,-1.0383,5.2272;-1.4894,-.8305,7.2326;-1.0756,-1.7906,6.8758;-2.1276,-1.0964,8.0961;-.3534,.0929,7.6744;-.7653,1.0995,7.8737;.3555,.2172,6.833;.419,-.3636,8.9157;-.2622,-.3655,9.7888;1.181,.4069,9.1295;1.1083,-1.735,8.8078;2.0314,-1.7193,9.4144;1.4402,-1.8958,7.7641;.2593,-2.9201,9.2701;-.0267,-2.804,10.3308;-.6709,-3.0238,8.6881;.8187,-3.8671,9.177;-3.5184,-2.1563,5.652;-3.9651,-1.9063,6.6345;-2.3239,-.2227,6.1199;-1.9875,.7443,5.7257;-5.4868,.8016,9.8846;-5.7981,-.1563,9.4381;-6.3504,1.2407,10.4134;-4.7074,.5788,10.6349;-4.957,1.7626,8.8235;-5.7628,2.0169,8.1091;-4.6641,2.7149,9.3017;-3.7391,1.2361,8.044;-2.9776,.8777,8.7575;-3.3012,2.0588,7.454;-4.1367,.1093,7.1125;-4.4059,-1.0393,7.586;-4.7358,.4709,6.2453;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260770622802</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000587794562 0.000093046290 0.027113445261 0.008421488085</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.081031113 0.000044584 0.000090210 0.000124999 0.000200524 0.000319237 0.000443812 0.000718904 0.000929155 0.001071455 0.001266074 0.002122912 0.002527289 0.002928213 0.003472180 0.003918006 0.004668623 0.005383212 0.007346183 0.008392446 0.009305787 0.011237200 0.012877348 0.013579876 0.015382078 0.017530517 0.019671648 0.024721897 0.025186410 0.031137332 0.032585050 0.032795270 0.035027077 0.035714088 0.036464665 0.041261119 0.042885039 0.046455899 0.048109131 0.048355275 0.049296565 0.052272717 0.052833759 0.053822533 0.054056455 0.055554769 0.057426492 0.058879287 0.061145396 0.064479542 0.067046649 0.068117091 0.072076964 0.072935237 0.075884770 0.076263638 0.077922145 0.080707088 0.081291534 0.084664985 0.089614487 0.096552525 0.098730510 0.099162218 0.100515194 0.110150310 0.112024162 0.112819288 0.113457003 0.119864903 0.129454027 0.133445127 0.136151464 0.138667980 0.139056772 0.148314531 0.149165720 0.151293468 0.160190829 0.161106398 0.168081367 0.175690629 0.177050872 0.179878485 0.198107061 0.199245904 0.207482785 0.216323502 0.226138032 0.231973479 0.259802279 0.264946394 0.299673621 0.306948698 0.354609745 0.382548192 0.402648786 0.446199709 0.469919758 0.513869564 0.522833726 0.589630928 0.615655840 0.626889421 0.631105833 0.707142970 0.738302041 0.748699228 0.752794706 0.767217883 0.777638839 0.780895888 0.789748926 0.795137872 0.796007447 0.799039533 0.808860787 0.820649639 0.825684039 0.836006559 0.842087485 0.852364427 0.858213065 0.868317341 0.879186650 0.902364676 0.904752090 0.909044567 0.920305780 0.921509602 0.927501017 0.934308573 1.053436471 1.143656016 1.303865692</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="-4.37507155" y3="-1.11709869" z3="0.88904457">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.29637048" y3="-0.88527391" z3="0.93070525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.73848774" y3="-0.80100891" z3="-0.1036634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.48512135" y3="-2.21456068" z3="0.9540271">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.15457691" y3="-0.421742" z3="2.0041055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.2351059" y3="-0.58756569" z3="1.84536709">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.00084234" y3="0.67190032" z3="1.93491221">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.80102062" y3="-0.89695077" z3="3.4155728">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-4.99813064" y3="-1.97845976" z3="3.51058116">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.47123638" y3="-0.39961379" z3="4.14005513">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.34729395" y3="-0.62442495" z3="3.81251367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.09045135" y3="0.44036065" z3="3.67372463">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.66507475" y3="-1.19418776" z3="3.15283368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0141655" y3="-1.03563198" z3="5.22080064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.48176903" y3="-0.83134254" z3="7.22488042">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.06256162" y3="-1.7880627" z3="6.86522455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.12306815" y3="-1.10409659" z3="8.08394471">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35156029" y3="0.09419119" z3="7.67681792">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76699249" y3="1.09995458" z3="7.87291936">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.36459095" y3="0.22030237" z3="6.84185053">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.41017785" y3="-0.36108164" z3="8.92520029">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.27989575" y3="-0.36679061" z3="9.79144144">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.16713525" y3="0.41205888" z3="9.14774459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10629088" y3="-1.72951166" z3="8.82282593">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.02140801" y3="-1.7112472" z3="9.44154281">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.45241713" y3="-1.88631421" z3="7.78300818">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.25658488" y3="-2.91958898" z3="9.27136527">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-0.04457217" y3="-2.80697209" z3="10.32834608">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.66508055" y3="-3.02703653" z3="8.67635841">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.82209611" y3="-3.86362167" z3="9.18416499">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.51155284" y3="-2.15385142" z3="5.64578252">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95895659" y3="-1.9029264" z3="6.62836365">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.31488253" y3="-0.22212922" z3="6.1120576">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.97778489" y3="0.74457726" z3="5.71822462">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.48884528" y3="0.79544783" z3="9.87525363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.81130523" y3="-0.153935" z3="9.41795544">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.34780962" y3="1.23903955" z3="10.40776274">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.71302821" y3="0.5546575" z3="10.62396878">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.94631197" y3="1.76231034" z3="8.82572561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.74712681" y3="2.03080289" z3="8.11060634">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.6469435" y3="2.70728141" z3="9.31449188">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.72956925" y3="1.23370594" z3="8.04582779">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.97090656" y3="0.8690644" z3="8.75888785">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.2872655" y3="2.05734826" z3="7.46045911">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.12994923" y3="0.11203787" z3="7.10960103">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.40008438" y3="-1.0383088" z3="7.57883723">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.72741323" y3="0.47763222" z3="6.24333048">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3751,-1.1171,.889;-3.2964,-.8853,.9307;-4.7385,-.801,-.1037;-4.4851,-2.2146,.954;-5.1546,-.4217,2.0041;-6.2351,-.5876,1.8454;-5.0008,.6719,1.9349;-4.801,-.897,3.4156;-4.9981,-1.9785,3.5106;-5.4712,-.3996,4.1401;-3.3473,-.6244,3.8125;-3.0905,.4404,3.6737;-2.6651,-1.1942,3.1528;-3.0142,-1.0356,5.2208;-1.4818,-.8313,7.2249;-1.0626,-1.7881,6.8652;-2.1231,-1.1041,8.0839;-.3516,.0942,7.6768;-.767,1.1,7.8729;.3646,.2203,6.8419;.4102,-.3611,8.9252;-.2799,-.3668,9.7914;1.1671,.4121,9.1477;1.1063,-1.7295,8.8228;2.0214,-1.7112,9.4415;1.4524,-1.8863,7.783;.2566,-2.9196,9.2714;-.0446,-2.807,10.3283;-.6651,-3.027,8.6764;.8221,-3.8636,9.1842;-3.5116,-2.1539,5.6458;-3.959,-1.9029,6.6284;-2.3149,-.2221,6.1121;-1.9778,.7446,5.7182;-5.4888,.7954,9.8753;-5.8113,-.1539,9.418;-6.3478,1.239,10.4078;-4.713,.5547,10.624;-4.9463,1.7623,8.8257;-5.7471,2.0308,8.1106;-4.6469,2.7073,9.3145;-3.7296,1.2337,8.0458;-2.9709,.8691,8.7589;-3.2873,2.0573,7.4605;-4.1299,.112,7.1096;-4.4001,-1.0383,7.5788;-4.7274,.4776,6.2433;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260781353626</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000500842607 0.000108842461 0.027640811956 0.008411980466</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.081057600 0.000046761 0.000102838 0.000124532 0.000217176 0.000329369 0.000445488 0.000714324 0.000929137 0.001074284 0.001269501 0.002117757 0.002527138 0.002927220 0.003474930 0.003918012 0.004667675 0.005382768 0.007346965 0.008391725 0.009305547 0.011237192 0.012878698 0.013579697 0.015381877 0.017539071 0.019671530 0.024722121 0.025186624 0.031137335 0.032585092 0.032796272 0.035027095 0.035716368 0.036464613 0.041261268 0.042885966 0.046455923 0.048109166 0.048355152 0.049296574 0.052272726 0.052834272 0.053822797 0.054057201 0.055554618 0.057426704 0.058880301 0.061144964 0.064479394 0.067046864 0.068117233 0.072077280 0.072935590 0.075884764 0.076263638 0.077922112 0.080707056 0.081291511 0.084666341 0.089615476 0.096552508 0.098730497 0.099162441 0.100515201 0.110151592 0.112024229 0.112819213 0.113457235 0.119864937 0.129454398 0.133445149 0.136151454 0.138668051 0.139056785 0.148314620 0.149172126 0.151293569 0.160191086 0.161106458 0.168081475 0.175690316 0.177051759 0.179878448 0.198107065 0.199247460 0.207485599 0.216325412 0.226141032 0.231976200 0.259803001 0.264946131 0.299677584 0.306948608 0.354609922 0.382548093 0.402650811 0.446205155 0.469919732 0.513870117 0.522834644 0.589631215 0.615655831 0.626889728 0.631106032 0.707143110 0.738302505 0.748699352 0.752794734 0.767217831 0.777639942 0.780895898 0.789750236 0.795137862 0.796007531 0.799039993 0.808860804 0.820649640 0.825684018 0.836006519 0.842087521 0.852365097 0.858217202 0.868317949 0.879186662 0.902364651 0.904751941 0.909046174 0.920306942 0.921513687 0.927501250 0.934308773 1.053451903 1.143660885 1.303869681</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="-4.39339324" y3="-1.1208735" z3="0.89065373">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.31244975" y3="-0.89843958" z3="0.92530207">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.75982887" y3="-0.80482167" z3="-0.10090922">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.51276216" y3="-2.21710985" z3="0.95977616">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.16026455" y3="-0.41511389" z3="2.00807583">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.24310041" y3="-0.57253725" z3="1.8564726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.99792102" y3="0.67698567" z3="1.93429767">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.80228816" y3="-0.88850039" z3="3.41895259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.00610127" y3="-1.96838822" z3="3.51813394">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.46530699" y3="-0.38448556" z3="4.14553819">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.34459627" y3="-0.62478585" z3="3.80794561">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.08179738" y3="0.43825058" z3="3.66706325">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.66958835" y3="-1.19982514" z3="3.14538718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00826803" y3="-1.03734117" z3="5.21512726">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.47475366" y3="-0.8340469" z3="7.21890817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.04990549" y3="-1.78734319" z3="6.85660892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11704628" y3="-1.11314094" z3="8.07507368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35008667" y3="0.09486157" z3="7.67799575">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76926071" y3="1.09984534" z3="7.86979969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.37203158" y3="0.22184428" z3="6.84838231">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.40314394" y3="-0.35654731" z3="8.93290565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29409644" y3="-0.36416265" z3="9.7933272">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.1550886" y3="0.41977893" z3="9.16106312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10603558" y3="-1.72199209" z3="8.83820334">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01284509" y3="-1.70028206" z3="9.46911262">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.46661098" y3="-1.87607854" z3="7.802822">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.25598478" y3="-2.91645296" z3="9.27429876">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-0.0618108" y3="-2.80508654" z3="10.32666543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.65601397" y3="-3.02947539" z3="8.66537315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.82821037" y3="-3.85732652" z3="9.19609586">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50557427" y3="-2.15570912" z3="5.63994765">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95503341" y3="-1.90411512" z3="6.62213098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.30843351" y3="-0.22424379" z3="6.10666333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.97115242" y3="0.742593" z3="5.71306058">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.49103597" y3="0.78892768" z3="9.8654356">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.81647913" y3="-0.15618534" z3="9.4023101">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.34986787" y3="1.23419819" z3="10.39660311">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.71989255" y3="0.54037274" z3="10.61590941">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.93896848" y3="1.75792319" z3="8.82305756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.73513876" y3="2.03360762" z3="8.10586303">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.63738677" y3="2.698848" z3="9.31763685">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.72116888" y3="1.22761526" z3="8.04597905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.96674967" y3="0.857664" z3="8.7608032">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.27372753" y3="2.05162689" z3="7.46504086">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.12215031" y3="0.1100633" z3="7.10519333">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39539849" y3="-1.04083141" z3="7.57145279">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.71863648" y3="0.47957298" z3="6.23981189">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3934,-1.1209,.8907;-3.3124,-.8984,.9253;-4.7598,-.8048,-.1009;-4.5128,-2.2171,.9598;-5.1603,-.4151,2.0081;-6.2431,-.5725,1.8565;-4.9979,.677,1.9343;-4.8023,-.8885,3.419;-5.0061,-1.9684,3.5181;-5.4653,-.3845,4.1455;-3.3446,-.6248,3.8079;-3.0818,.4383,3.6671;-2.6696,-1.1998,3.1454;-3.0083,-1.0373,5.2151;-1.4748,-.834,7.2189;-1.0499,-1.7873,6.8566;-2.117,-1.1131,8.0751;-.3501,.0949,7.678;-.7693,1.0998,7.8698;.372,.2218,6.8484;.4031,-.3565,8.9329;-.2941,-.3642,9.7933;1.1551,.4198,9.1611;1.106,-1.722,8.8382;2.0128,-1.7003,9.4691;1.4666,-1.8761,7.8028;.256,-2.9165,9.2743;-.0618,-2.8051,10.3267;-.656,-3.0295,8.6654;.8282,-3.8573,9.1961;-3.5056,-2.1557,5.6399;-3.955,-1.9041,6.6221;-2.3084,-.2242,6.1067;-1.9712,.7426,5.7131;-5.491,.7889,9.8654;-5.8165,-.1562,9.4023;-6.3499,1.2342,10.3966;-4.7199,.5404,10.6159;-4.939,1.7579,8.8231;-5.7351,2.0336,8.1059;-4.6374,2.6988,9.3176;-3.7212,1.2276,8.046;-2.9667,.8577,8.7608;-3.2737,2.0516,7.465;-4.1222,.1101,7.1052;-4.3954,-1.0408,7.5715;-4.7186,.4796,6.2398;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260784814004</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000314900383 0.000074430488 0.011369017280 0.002887019216</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.081068903 0.000061373 0.000119251 0.000132108 0.000205919 0.000320217 0.000448081 0.000711828 0.000929382 0.001074974 0.001269663 0.002119977 0.002527166 0.002927874 0.003475143 0.003918018 0.004668332 0.005383679 0.007347238 0.008392117 0.009305726 0.011237174 0.012878918 0.013580202 0.015381986 0.017539425 0.019671621 0.024721986 0.025186648 0.031137329 0.032585099 0.032796817 0.035027090 0.035717563 0.036464573 0.041261495 0.042886010 0.046455925 0.048109104 0.048355075 0.049296513 0.052272907 0.052834197 0.053822556 0.054058325 0.055554577 0.057427204 0.058880071 0.061144794 0.064479260 0.067046795 0.068116589 0.072076019 0.072935605 0.075884546 0.076263720 0.077922478 0.080707058 0.081291468 0.084666348 0.089615498 0.096552578 0.098730491 0.099162334 0.100515181 0.110151405 0.112024203 0.112819118 0.113457191 0.119864932 0.129454433 0.133445178 0.136151543 0.138668090 0.139056716 0.148314600 0.149172689 0.151293497 0.160191041 0.161106659 0.168081635 0.175690240 0.177051557 0.179878579 0.198107050 0.199247571 0.207487131 0.216326816 0.226137258 0.231975337 0.259804203 0.264944862 0.299677808 0.306948773 0.354611650 0.382548484 0.402651126 0.446208417 0.469919995 0.513870009 0.522834568 0.589631253 0.615655835 0.626889744 0.631105965 0.707143180 0.738302619 0.748699540 0.752794902 0.767218730 0.777640861 0.780896176 0.789750175 0.795137944 0.796008800 0.799039972 0.808860839 0.820649684 0.825683988 0.836006662 0.842087629 0.852365391 0.858216884 0.868318204 0.879187732 0.902364634 0.904752730 0.909046538 0.920306820 0.921513589 0.927501690 0.934308756 1.053452943 1.143662134 1.303869593</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="-4.39589808" y3="-1.12214025" z3="0.89082061">
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                        </atom>
                        <atom elementType="H" id="a2" x3="-3.3151455" y3="-0.8989754" z3="0.92460162">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.76336144" y3="-0.80652447" z3="-0.10051072">
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                        </atom>
                        <atom elementType="H" id="a4" x3="-4.51441277" y3="-2.21842264" z3="0.96038057">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.16238163" y3="-0.41678203" z3="2.00853525">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.2451381" y3="-0.57520742" z3="1.85785184">
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.80279123" y3="-0.88959213" z3="3.41919814">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.00454735" y3="-1.96982502" z3="3.51847757">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.46646876" y3="-0.3869031" z3="4.1459262">
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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>
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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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                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
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                        </atom>
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                        </atom>
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                        </atom>
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                        </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>
                        <atom elementType="O" id="a46" x3="-4.39422071" y3="-1.04110752" z3="7.57066091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.7167119" y3="0.48175596" z3="6.24157312">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3959,-1.1221,.8908;-3.3151,-.899,.9246;-4.7634,-.8065,-.1005;-4.5144,-2.2184,.9604;-5.1624,-.4168,2.0085;-6.2451,-.5752,1.8579;-5.0012,.6754,1.9342;-4.8028,-.8896,3.4192;-5.0045,-1.9698,3.5185;-5.4665,-.3869,4.1459;-3.3455,-.6233,3.8076;-3.0849,.4403,3.6675;-2.6697,-1.1963,3.1442;-3.0075,-1.0366,5.2142;-1.4728,-.8342,7.2172;-1.0464,-1.7863,6.8536;-2.1152,-1.1156,8.0725;-.3497,.0955,7.6783;-.7699,1.1,7.8699;.3735,.2235,6.8499;.4019,-.3559,8.9341;-.2966,-.3644,9.7934;1.1528,.421,9.1637;1.1059,-1.7207,8.84;2.0114,-1.6987,9.4723;1.4682,-1.8739,7.8054;.2562,-2.916,9.2741;-.0631,-2.8055,10.3258;-.6546,-3.0291,8.664;.8289,-3.8564,9.1963;-3.5038,-2.1555,5.6389;-3.9534,-1.9041,6.6211;-2.3069,-.2239,6.1055;-1.9702,.7433,5.7124;-5.4955,.7886,9.8611;-5.8278,-.1519,9.3926;-6.3517,1.2379,10.3933;-4.7271,.5299,10.6114;-4.9348,1.7592,8.8245;-5.7274,2.0427,8.1061;-4.6291,2.6963,9.3243;-3.7176,1.2257,8.0486;-2.9653,.8526,8.7641;-3.2669,2.0492,7.4695;-4.1204,.1103,7.1062;-4.3942,-1.0411,7.5707;-4.7167,.4818,6.2416;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260785180626</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000337131916 0.000066335421 0.016145004949 0.004162133747</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.081074511 -0.000011376 0.000064001 0.000126798 0.000173937 0.000385705 0.000501132 0.000783564 0.000929714 0.001093072 0.001274574 0.002121944 0.002527607 0.002929172 0.003475215 0.003918052 0.004667616 0.005382978 0.007346670 0.008392080 0.009305380 0.011237125 0.012879498 0.013581279 0.015382259 0.017539579 0.019672434 0.024721978 0.025186711 0.031137398 0.032585090 0.032796564 0.035027089 0.035718689 0.036464560 0.041261970 0.042886155 0.046456083 0.048109383 0.048355004 0.049296672 0.052273466 0.052834142 0.053822518 0.054056857 0.055555125 0.057430525 0.058880803 0.061142939 0.064483754 0.067049606 0.068116518 0.072074350 0.072937376 0.075884326 0.076263899 0.077929074 0.080709849 0.081291122 0.084667931 0.089615634 0.096552656 0.098730548 0.099162326 0.100515098 0.110151213 0.112024576 0.112819133 0.113458003 0.119864990 0.129455014 0.133445175 0.136152340 0.138668395 0.139056693 0.148314793 0.149182732 0.151293477 0.160192131 0.161106906 0.168082351 0.175693371 0.177051486 0.179878767 0.198106865 0.199246492 0.207581305 0.216338543 0.226131291 0.231983569 0.259821726 0.265001203 0.299676306 0.306949620 0.354616592 0.382566160 0.402668790 0.446218709 0.469922181 0.513872647 0.522834763 0.589631426 0.615656060 0.626890614 0.631105984 0.707143454 0.738302747 0.748699802 0.752795231 0.767219711 0.777641581 0.780896500 0.789765115 0.795139501 0.796016922 0.799040640 0.808860841 0.820649863 0.825683981 0.836006673 0.842088209 0.852368094 0.858254751 0.868319884 0.879190079 0.902364654 0.904756195 0.909059659 0.920306657 0.921519314 0.927507188 0.934313248 1.053455663 1.143665958 1.303869474</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="-4.40060806" y3="-1.12102774" z3="0.89151102">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.3203267" y3="-0.89530111" z3="0.92358791">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.77051858" y3="-0.80573964" z3="-0.09903107">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.51636636" y3="-2.21762465" z3="0.96067183">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.16687255" y3="-0.41814083" z3="2.01092668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.24952323" y3="-0.57886969" z3="1.86185927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.00820484" y3="0.67446102" z3="1.93712601">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.80403746" y3="-0.89125269" z3="3.42065335">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.00354541" y3="-1.9719509" z3="3.5194033">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.46750004" y3="-0.39047962" z3="4.14896236">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.34664724" y3="-0.62261707" z3="3.80713181">
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                        </atom>
                        <atom elementType="H" id="a12" x3="-3.08816998" y3="0.44170155" z3="3.66784273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.67070134" y3="-1.19360592" z3="3.14212799">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0062281" y3="-1.03678985" z3="5.21293406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.47013097" y3="-0.8357721" z3="7.21471489">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.04153692" y3="-1.78614979" z3="6.84932064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11296712" y3="-1.1203584" z3="8.06865834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34919592" y3="0.09480642" z3="7.67961135">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.7708794" y3="1.09896303" z3="7.86982355">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.3768494" y3="0.22350007" z3="6.8537297">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.39825366" y3="-0.355541" z3="8.93833132">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.30406342" y3="-0.36647827" z3="9.79461327">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.14616364" y3="0.42319177" z3="9.17171069">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10699375" y3="-1.71807551" z3="8.84707555">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00645646" y3="-1.69453485" z3="9.48849098">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.48007514" y3="-1.86727303" z3="7.8153036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.2572385" y3="-2.91773435" z3="9.26978697">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-0.0760367" y3="-2.80949017" z3="10.31787913">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.64551334" y3="-3.0355037" z3="8.64787315">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.8359989" y3="-3.85522103" z3="9.19848551">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50216683" y3="-2.15580214" z3="5.63780673">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95182199" y3="-1.90427804" z3="6.61997459">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.3045206" y3="-0.22462727" z3="6.10378091">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.96786153" y3="0.74270209" z3="5.71083977">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.49713442" y3="0.79125621" z3="9.85694694">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.82993084" y3="-0.14782196" z3="9.38734967">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.3537797" y3="1.24203148" z3="10.38697737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.73192941" y3="0.5307241" z3="10.60904984">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.9311019" y3="1.76044906" z3="8.82259666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72094896" y3="2.04664257" z3="8.10278488">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.62420251" y3="2.69608488" z3="9.323565">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.71365627" y3="1.22418759" z3="8.04908108">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.963847" y3="0.84870713" z3="8.76575786">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.25971827" y3="2.04671795" z3="7.47125798">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.11747006" y3="0.11001174" z3="7.10562254">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39221791" y3="-1.04144456" z3="7.56935834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.71363161" y3="0.48270452" z3="6.24148578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.4006,-1.121,.8915;-3.3203,-.8953,.9236;-4.7705,-.8057,-.099;-4.5164,-2.2176,.9607;-5.1669,-.4181,2.0109;-6.2495,-.5789,1.8619;-5.0082,.6745,1.9371;-4.804,-.8913,3.4207;-5.0035,-1.972,3.5194;-5.4675,-.3905,4.149;-3.3466,-.6226,3.8071;-3.0882,.4417,3.6678;-2.6707,-1.1936,3.1421;-3.0062,-1.0368,5.2129;-1.4701,-.8358,7.2147;-1.0415,-1.7861,6.8493;-2.113,-1.1204,8.0687;-.3492,.0948,7.6796;-.7709,1.099,7.8698;.3768,.2235,6.8537;.3983,-.3555,8.9383;-.3041,-.3665,9.7946;1.1462,.4232,9.1717;1.107,-1.7181,8.8471;2.0065,-1.6945,9.4885;1.4801,-1.8673,7.8153;.2572,-2.9177,9.2698;-.076,-2.8095,10.3179;-.6455,-3.0355,8.6479;.836,-3.8552,9.1985;-3.5022,-2.1558,5.6378;-3.9518,-1.9043,6.62;-2.3045,-.2246,6.1038;-1.9679,.7427,5.7108;-5.4971,.7913,9.8569;-5.8299,-.1478,9.3873;-6.3538,1.242,10.387;-4.7319,.5307,10.609;-4.9311,1.7604,8.8226;-5.7209,2.0466,8.1028;-4.6242,2.6961,9.3236;-3.7137,1.2242,8.0491;-2.9638,.8487,8.7658;-3.2597,2.0467,7.4713;-4.1175,.11,7.1056;-4.3922,-1.0414,7.5694;-4.7136,.4827,6.2415;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260784368358</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000447390710 0.000109422782 0.017881042473 0.005951353799</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001500000000 0.001000000000</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.081073267 -0.000032991 0.000065970 0.000129042 0.000228037 0.000385677 0.000505861 0.000806832 0.000931477 0.001109054 0.001277539 0.002123038 0.002530057 0.002929677 0.003475557 0.003918276 0.004667623 0.005382811 0.007346556 0.008392939 0.009305527 0.011237086 0.012879519 0.013581261 0.015382277 0.017539614 0.019672406 0.024721975 0.025186713 0.031137384 0.032585075 0.032796441 0.035027168 0.035718692 0.036464532 0.041261966 0.042886163 0.046456084 0.048109435 0.048355059 0.049296788 0.052273409 0.052834124 0.053822494 0.054057099 0.055555076 0.057430447 0.058881044 0.061143457 0.064483712 0.067051787 0.068119798 0.072073175 0.072939734 0.075884249 0.076263860 0.077934640 0.080709972 0.081291263 0.084668221 0.089615642 0.096552746 0.098731396 0.099162295 0.100515364 0.110151080 0.112024556 0.112819638 0.113458349 0.119865027 0.129454979 0.133445178 0.136152473 0.138668523 0.139057457 0.148314893 0.149185724 0.151293437 0.160193592 0.161108766 0.168082422 0.175694590 0.177051428 0.179878839 0.198111015 0.199258189 0.207617096 0.216352973 0.226167884 0.231998074 0.259834539 0.265023132 0.299688790 0.306950493 0.354639576 0.382580081 0.402668827 0.446224417 0.469927465 0.513875411 0.522839958 0.589632430 0.615656954 0.626890836 0.631105991 0.707143606 0.738302665 0.748700713 0.752795380 0.767226899 0.777655887 0.780896482 0.789767832 0.795140684 0.796030782 0.799041080 0.808860896 0.820649878 0.825683954 0.836006652 0.842089471 0.852379423 0.858263263 0.868320379 0.879201675 0.902365003 0.904766640 0.909069385 0.920309902 0.921519211 0.927510269 0.934315244 1.053456978 1.143666101 1.303870465</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="-4.39214396" y3="-1.12310214" z3="0.8899595">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.31153592" y3="-0.89943622" z3="0.92498635">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.75844949" y3="-0.80821657" z3="-0.10203567">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.51025942" y3="-2.21940066" z3="0.95999762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.16038981" y3="-0.41742949" z3="2.00626987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.24287933" y3="-0.57631462" z3="1.85419902">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-4.99943395" y3="0.67479359" z3="1.93160063">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.80253636" y3="-0.88937362" z3="3.4176753">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.0041707" y3="-1.96960993" z3="3.51727468">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.46720805" y3="-0.38641026" z3="4.14332662">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.34582928" y3="-0.62253342" z3="3.8077407">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.08542882" y3="0.44120897" z3="3.66779418">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.66906812" y3="-1.19530869" z3="3.14512969">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.00892361" y3="-1.03554711" z3="5.21466832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.47470035" y3="-0.83335423" z3="7.21782905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.04978813" y3="-1.78626603" z3="6.85475143">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11684249" y3="-1.11326867" z3="8.07382435">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.35009681" y3="0.0952469" z3="7.6775295">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.76910624" y3="1.10027197" z3="7.86926228">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.37241574" y3="0.22224275" z3="6.84831578">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.40230128" y3="-0.35648822" z3="8.9327666">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29540366" y3="-0.36399118" z3="9.79276687">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.15430851" y3="0.41962911" z3="9.16135502">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10486519" y3="-1.72207251" z3="8.83858149">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.01082493" y3="-1.7006797" z3="9.47060993">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.46669629" y3="-1.87594879" z3="7.80366055">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.25413029" y3="-2.91652701" z3="9.27339393">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-0.06560133" y3="-2.80502204" z3="10.32514093">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.6567" y3="-3.02981777" z3="8.66284292">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.8265763" y3="-3.85734263" z3="9.19643423">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50558134" y3="-2.15432949" z3="5.63920843">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95475131" y3="-1.90323709" z3="6.62148892">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.30863919" y3="-0.22285107" z3="6.10618615">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.97176872" y3="0.74433798" z3="5.71313455">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.48994963" y3="0.7885873" z3="9.86690218">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.81709846" y3="-0.15524824" z3="9.4025399">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.34774625" y3="1.23442315" z3="10.39930987">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.71880334" y3="0.53764873" z3="10.61643606">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.93705678" y3="1.75821508" z3="8.82577469">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.7330396" y3="2.03583235" z3="8.10923554">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.63430506" y3="2.69806277" z3="9.32158395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.7200461" y3="1.22754424" z3="8.04767036">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.96551202" y3="0.85662786" z3="8.76177926">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.27240824" y3="2.05165633" z3="7.4671733">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.12219319" y3="0.11098749" z3="7.10625543">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39531453" y3="-1.04025797" z3="7.57152821">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.71889298" y3="0.48140612" z3="6.24149338">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.3921,-1.1231,.89;-3.3115,-.8994,.925;-4.7584,-.8082,-.102;-4.5103,-2.2194,.96;-5.1604,-.4174,2.0063;-6.2429,-.5763,1.8542;-4.9994,.6748,1.9316;-4.8025,-.8894,3.4177;-5.0042,-1.9696,3.5173;-5.4672,-.3864,4.1433;-3.3458,-.6225,3.8077;-3.0854,.4412,3.6678;-2.6691,-1.1953,3.1451;-3.0089,-1.0355,5.2147;-1.4747,-.8334,7.2178;-1.0498,-1.7863,6.8548;-2.1168,-1.1133,8.0738;-.3501,.0952,7.6775;-.7691,1.1003,7.8693;.3724,.2222,6.8483;.4023,-.3565,8.9328;-.2954,-.364,9.7928;1.1543,.4196,9.1614;1.1049,-1.7221,8.8386;2.0108,-1.7007,9.4706;1.4667,-1.8759,7.8037;.2541,-2.9165,9.2734;-.0656,-2.805,10.3251;-.6567,-3.0298,8.6628;.8266,-3.8573,9.1964;-3.5056,-2.1543,5.6392;-3.9548,-1.9032,6.6215;-2.3086,-.2229,6.1062;-1.9718,.7443,5.7131;-5.4899,.7886,9.8669;-5.8171,-.1552,9.4025;-6.3477,1.2344,10.3993;-4.7188,.5376,10.6164;-4.9371,1.7582,8.8258;-5.733,2.0358,8.1092;-4.6343,2.6981,9.3216;-3.72,1.2275,8.0477;-2.9655,.8566,8.7618;-3.2724,2.0517,7.4672;-4.1222,.111,7.1063;-4.3953,-1.0403,7.5715;-4.7189,.4814,6.2415;</scalar>
</formula>
</molecule>
               </module>
               <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260785127215</scalar>
               <scalar cmlx:templateRef="spinsqr" dataType="xsd:double" dictRef="cc:s2">0.000000000000</scalar>
               <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">Maximum Force|RMS Force|Maximum Displacement|RMS Displacement</array>
               <array dataType="xsd:double" dictRef="g:value" size="4">0.000252334958 0.000058856013 0.007943470460 0.002595161449</array>
               <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000300000000 0.000200000000 0.001783343869 0.001188895913</array>
               <array cmlx:templateRef="normal-mode-eigvals" dataType="xsd:double" dictRef="cc:eigenval" size="135">-0.081088338 0.000057248 0.000127625 0.000131105 0.000222662 0.000367469 0.000483758 0.000809691 0.000944683 0.001141391 0.001284303 0.002125729 0.002531685 0.002931099 0.003477451 0.003917897 0.004663633 0.005381239 0.007345838 0.008393706 0.009305871 0.011237088 0.012879615 0.013582504 0.015382586 0.017539888 0.019673391 0.024721939 0.025186603 0.031137387 0.032585215 0.032797913 0.035027353 0.035723018 0.036464553 0.041262772 0.042886304 0.046456414 0.048109681 0.048354889 0.049297315 0.052276734 0.052834256 0.053822860 0.054063402 0.055555291 0.057432873 0.058881941 0.061153633 0.064485352 0.067056243 0.068124346 0.072075470 0.072941940 0.075884329 0.076264575 0.077945240 0.080710014 0.081291064 0.084669362 0.089615583 0.096553232 0.098732274 0.099162213 0.100516240 0.110151200 0.112024518 0.112820378 0.113459266 0.119865127 0.129455616 0.133445193 0.136153833 0.138669241 0.139060175 0.148316165 0.149190383 0.151293964 0.160195956 0.161113610 0.168084705 0.175696545 0.177051518 0.179879244 0.198117780 0.199281276 0.207679828 0.216389043 0.226241477 0.232025049 0.259856267 0.265051606 0.299716052 0.306952871 0.354678920 0.382611564 0.402670510 0.446236952 0.469938093 0.513877657 0.522851545 0.589634957 0.615658536 0.626891324 0.631106306 0.707144689 0.738302561 0.748702669 0.752796295 0.767243377 0.777681907 0.780896548 0.789771670 0.795142536 0.796054983 0.799044654 0.808861528 0.820650245 0.825684087 0.836008913 0.842093986 0.852401384 0.858277337 0.868322326 0.879223037 0.902366234 0.904789159 0.909083563 0.920317029 0.921519691 0.927516570 0.934324043 1.053464475 1.143678282 1.303871302</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="-4.39602013" y3="-1.12234537" z3="0.89081342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-3.31546802" y3="-0.89812015" z3="0.92437273">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-4.7639211" y3="-0.80732341" z3="-0.10053925">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-4.51346335" y3="-2.21873486" z3="0.96062341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.16302084" y3="-0.4174402" z3="2.00850422">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-6.24567045" y3="-0.57671583" z3="1.8578824">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.00261604" y3="0.67488402" z3="1.93409751">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-4.80305403" y3="-0.88984775" z3="3.41919342">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-5.00442171" y3="-1.97015029" z3="3.51864508">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-5.46675539" y3="-0.38727556" z3="4.14604547">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-3.34579282" y3="-0.62304982" z3="3.80738094">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-3.08554309" y3="0.44072691" z3="3.66733832">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.66989573" y3="-1.19576875" z3="3.14381446">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-3.0074841" y3="-1.03633189" z3="5.21390352">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="-1.47272457" y3="-0.83428057" z3="7.21661834">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="-1.04600888" y3="-1.78605507" z3="6.8526756">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="-2.11526202" y3="-1.11628181" z3="8.07161173">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="-0.34991505" y3="0.09533972" z3="7.67868406">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="-0.77021631" y3="1.09990782" z3="7.86985503">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="0.37408639" y3="0.22326018" z3="6.85094905">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="0.40040206" y3="-0.35590566" z3="8.93529602">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="-0.29919935" y3="-0.36506474" z3="9.79369015">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="1.15057985" y3="0.42131078" z3="9.1660004">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="1.10550048" y3="-1.72017547" z3="8.84201907">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="2.00892317" y3="-1.6980535" z3="9.47732916">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="1.47134221" y3="-1.87199556" z3="7.80842835">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="0.25552434" y3="-2.91670315" z3="9.27210668">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="-0.06821275" y3="-2.80717508" z3="10.32249612">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="-0.65252205" y3="-3.03086151" z3="8.65820071">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="0.82982419" y3="-3.85633158" z3="9.19626067">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-3.50379113" y3="-2.15519228" z3="5.63866718">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-3.95334238" y3="-1.90379163" z3="6.62083787">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-2.3067747" y3="-0.22370634" z3="6.10509259">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-1.97000416" y3="0.74350484" z3="5.71199545">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="-5.49321491" y3="0.78912473" z3="9.86209953">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="-5.82449741" y3="-0.1518892" z3="9.39459643">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="-6.34952801" y3="1.23776155" z3="10.39460074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="-4.72425107" y3="0.53202918" z3="10.61201378">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="-4.93426807" y3="1.75916956" z3="8.82450526">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-5.72759655" y3="2.04153202" z3="8.10675284">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="-4.62908033" y3="2.69675112" z3="9.32329746">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="-3.71736196" y3="1.22612652" z3="8.04793306">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="-2.96465497" y3="0.85334179" z3="8.76296358">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="-3.26724985" y3="2.04962025" z3="7.46848964">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-4.12022521" y3="0.11052512" z3="7.10570507">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="-4.39401793" y3="-1.04079896" z3="7.57039737">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-4.71662032" y3="0.48178717" z3="6.24110722">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a8 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 a33" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" 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 a29" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-4.396,-1.1223,.8908;-3.3155,-.8981,.9244;-4.7639,-.8073,-.1005;-4.5135,-2.2187,.9606;-5.163,-.4174,2.0085;-6.2457,-.5767,1.8579;-5.0026,.6749,1.9341;-4.8031,-.8898,3.4192;-5.0044,-1.9702,3.5186;-5.4668,-.3873,4.146;-3.3458,-.623,3.8074;-3.0855,.4407,3.6673;-2.6699,-1.1958,3.1438;-3.0075,-1.0363,5.2139;-1.4727,-.8343,7.2166;-1.046,-1.7861,6.8527;-2.1153,-1.1163,8.0716;-.3499,.0953,7.6787;-.7702,1.0999,7.8699;.3741,.2233,6.8509;.4004,-.3559,8.9353;-.2992,-.3651,9.7937;1.1506,.4213,9.166;1.1055,-1.7202,8.842;2.0089,-1.6981,9.4773;1.4713,-1.872,7.8084;.2555,-2.9167,9.2721;-.0682,-2.8072,10.3225;-.6525,-3.0309,8.6582;.8298,-3.8563,9.1963;-3.5038,-2.1552,5.6387;-3.9533,-1.9038,6.6208;-2.3068,-.2237,6.1051;-1.97,.7435,5.712;-5.4932,.7891,9.8621;-5.8245,-.1519,9.3946;-6.3495,1.2378,10.3946;-4.7243,.532,10.612;-4.9343,1.7592,8.8245;-5.7276,2.0415,8.1068;-4.6291,2.6968,9.3233;-3.7174,1.2261,8.0479;-2.9647,.8533,8.763;-3.2672,2.0496,7.4685;-4.1202,.1105,7.1057;-4.394,-1.0408,7.5704;-4.7166,.4818,6.2411;</scalar>
</formula>
</molecule>
                  <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" id="irc-center.0" units="nonsi:hartree">-739.260785535328</scalar>
                  <scalar dictRef="cc:ircStep" id="step">0</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">FORWARD</scalar>
               </module>
               <module cmlx:templateRef="irc-path">
                  <scalar cmlx:templateRef="direction" dataType="xsd:string" dictRef="g:ircDirection">BACKWARD</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module dictRef="cc:vibrations">
                     <array dataType="xsd:integer" dictRef="x:serial" size="135">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:double" dictRef="cc:frequency" size="135">-819.81461051 25.22209411 28.18972409 33.89205866 46.31374847 50.83508919 63.72434209 82.90180271 94.13580500 99.71159021 117.71366113 131.04072014 156.50454798 178.62089719 199.43724883 224.80466161 229.28017494 244.71283102 269.06349320 281.07659762 294.45338666 306.15581221 321.88577751 366.94446218 392.65754444 411.30957069 425.35048185 438.88494571 510.90478090 533.11087883 578.80369625 651.64831524 731.77921429 752.68055939 765.74395759 789.20018447 795.01410480 799.05613046 841.32066673 846.01539603 871.63512846 885.78095758 905.72798867 916.69041843 928.23026778 952.04293395 965.62034520 985.30080473 999.66940798 1010.17526992 1026.40253604 1060.76509824 1069.91829922 1093.31526455 1095.72131840 1111.01241133 1122.59293094 1127.78739441 1131.68603010 1140.86271240 1147.52144099 1154.26289781 1167.54964305 1211.93164863 1224.80491531 1234.53632206 1250.00320460 1273.18781534 1281.98163916 1293.84522832 1303.88148431 1310.69683479 1332.37078348 1337.33059338 1341.32327949 1362.16511707 1367.67147974 1382.80437934 1388.00757281 1391.13417868 1398.45764968 1413.20744177 1421.39714327 1428.40849230 1432.16201480 1434.16476589 1436.15523087 1460.28159939 1466.79599428 1480.84784588 1484.96939551 1486.05563493 1487.42641674 1488.80652840 1491.76224157 1493.78981974 1496.84884040 1498.28694065 1501.98321106 1502.94617149 1504.34117117 1512.02891899 1532.19937851 1633.48888297 1672.28860740 1921.05599035 2963.23012108 3022.83867931 3024.85937009 3029.49827644 3030.90502013 3031.78948910 3032.04171749 3035.51010153 3037.93473774 3038.21783538 3041.64171018 3051.74915006 3061.68453643 3070.78791928 3078.89627299 3083.45053057 3083.73106139 3084.17945873 3091.77829335 3092.93005061 3115.68473951 3120.53459723 3122.94121339 3123.66213102 3127.39169316 3128.56231812 3143.78279727 3154.21272602 3164.16467143</array>
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-5.5686,1.7223,.2579;-4.9822,2.4147,.8869;-6.6092,1.7513,.6235;-5.563,2.1192,-.7732;-5.0133,.2995,.2998;-5.7014,-.3715,-.2448;-5.0007,-.061,1.3458;-3.617,.1465,-.3083;-3.6296,.459,-1.3665;-3.3415,-.9238,-.3092;-2.5325,.9399,.4264;-2.5242,.6981,1.5036;-2.7472,2.0234,.3552;-1.1514,.7446,-.1374;1.3553,.8864,.185;1.2704,1.8237,-.3934;1.7562,.1435,-.5297;2.3259,1.0813,1.3504;2.266,.2031,2.0194;1.9914,1.9457,1.9559;3.7922,1.2829,.9566;4.1648,.3667,.4585;4.373,1.3752,1.8916;4.0855,2.5004,.0629;5.0964,2.8788,.2975;3.3912,3.3215,.3254;4.021,2.2277,-1.4407;4.7517,1.4505,-1.7274;3.0266,1.8794,-1.7634;4.259,3.1383,-2.0174;-1.0379,.704,-1.4274;-.4315,-.2036,-1.6238;-.0312,.48,.6505;-.1992,.4575,1.7343;1.529,-4.1203,-.6522;.9633,-3.7113,-1.5045;1.5389,-5.221,-.7324;2.5702,-3.7639,-.7458;.9244,-3.6813,.6789;-.102,-4.0828,.7772;1.5035,-4.1227,1.5101;.8928,-2.1573,.8898;1.8963,-1.7426,.6958;.6248,-1.9412,1.9376;-.1152,-1.5021,-.0319;.1478,-1.3781,-1.2696;-1.1659,-1.7299,.2601;</scalar>
</formula>
</molecule>
                  <molecule cmlx:templateRef="atom" id="molecule-rot">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="-5.56864407" y3="1.72228958" z3="0.25789164">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a2" x3="-4.98222519" y3="2.41473432" z3="0.88688226">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a3" x3="-6.60923775" y3="1.7512713" z3="0.62353483">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a4" x3="-5.56299837" y3="2.11920406" z3="-0.77320645">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a5" x3="-5.01333047" y3="0.29951456" z3="0.29975064">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a6" x3="-5.70140355" y3="-0.37147016" z3="-0.24478659">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a7" x3="-5.00065715" y3="-0.06102385" z3="1.34583367">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a8" x3="-3.61704586" y3="0.14650723" z3="-0.3083341">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a9" x3="-3.62955438" y3="0.45904203" z3="-1.36647336">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a10" x3="-3.3415072" y3="-0.92375901" z3="-0.30922875">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a11" x3="-2.53251536" y3="0.93987887" z3="0.42640119">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a12" x3="-2.52417623" y3="0.69809584" z3="1.50363572">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a13" x3="-2.74716198" y3="2.02340486" z3="0.3552493">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a14" x3="-1.15136165" y3="0.74457403" z3="-0.1373639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="C" id="a15" x3="1.35525712" y3="0.88639032" z3="0.18501584">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a16" x3="1.27038991" y3="1.82373933" z3="-0.39342145">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a17" x3="1.7561738" y3="0.14351607" z3="-0.52968439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a18" x3="2.32593276" y3="1.08126848" z3="1.350439">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a19" x3="2.26595171" y3="0.20307475" z3="2.01941927">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a20" x3="1.99142793" y3="1.94569049" z3="1.95588768">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a21" x3="3.79220314" y3="1.2828682" z3="0.95663639">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a22" x3="4.16484555" y3="0.36671694" z3="0.45846874">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a23" x3="4.37302805" y3="1.3751835" z3="1.89161068">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a24" x3="4.08549442" y3="2.50035036" z3="0.0628725">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a25" x3="5.09643374" y3="2.87880899" z3="0.29750328">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a26" x3="3.39122722" y3="3.32149691" z3="0.32538095">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a27" x3="4.02104506" y3="2.2276967" z3="-1.44066318">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a28" x3="4.75172921" y3="1.45050691" z3="-1.727363">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a29" x3="3.02658962" y3="1.87937016" z3="-1.7634447">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a30" x3="4.25899501" y3="3.13831489" z3="-2.01740302">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="O" id="a31" x3="-1.03785502" y3="0.7040212" z3="-1.42735038">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a32" x3="-0.43150569" y3="-0.20356523" z3="-1.6237817">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a33" x3="-0.03115079" y3="0.48001625" z3="0.65048681">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a34" x3="-0.19917914" y3="0.45747712" z3="1.73432059">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a35" x3="1.52903724" y3="-4.1203307" z3="-0.65218368">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a36" x3="0.96330521" y3="-3.71132793" z3="-1.50452074">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a37" x3="1.53893731" y3="-5.22104611" z3="-0.73238495">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a38" x3="2.57017807" y3="-3.76392121" z3="-0.74584762">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a39" x3="0.9244284" y3="-3.68132796" z3="0.67888174">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a40" x3="-0.10195036" y3="-4.08275694" z3="0.77721075">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a41" x3="1.50345517" y3="-4.1227101" z3="1.51008702">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a42" x3="0.89275011" y3="-2.15732336" z3="0.88975182">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="H" id="a43" x3="1.89633275" y3="-1.74256508" z3="0.69583846">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="H" id="a44" x3="0.624776" y3="-1.941237" z3="1.93760395">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                        <atom elementType="C" id="a45" x3="-0.11519048" y3="-1.50211478" z3="-0.03188604">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                        </atom>
                        <atom elementType="O" id="a46" x3="0.14780819" y3="-1.37811021" z3="-1.26958676">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                        </atom>
                        <atom elementType="H" id="a47" x3="-1.16587889" y3="-1.72985809" z3="0.26007097">
                           <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                        </atom>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a5 a7" order="S"/>
                        <bond atomRefs2="a5 a8" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a14 a31" order="S"/>
                        <bond atomRefs2="a14 a33" order="S"/>
                        <bond atomRefs2="a15 a18" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a33" order="S"/>
                        <bond atomRefs2="a18 a21" order="S"/>
                        <bond atomRefs2="a18 a20" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a27 a30" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a37" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a39 a42" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C15H30O2">
                        <atomArray count="15 30 2" elementType="C H O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">212.15929999999994</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C11H22O.C4H8O/c1-3-5-7-8-10-11(12)9-6-4-2;1-2-3-4-5/h10,12H,3-9H2,1-2H3;4H,2-3H2,1H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:27,1,24,5,21,8,18,15,11,33,14,31;35,39,42,45,46/CRV:10.3,11.3;4.3,5.1/rA:47nCHHHCHHCHHCHHC3CHHCHHCHHCHHCHHHOHC3HCHHHCHHCHHC3O1H/rB:s1;s1;s1;s1;s5;s5;s5;s8;s8;s8;s11;s11;s11;;s15;s15;s15;s18;s18;s18;s21;s21;s21;s24;s24;s24;s27;s27;s27;s14;s31;s14s15;s33;;s35;s35;s35;s35;s39;s39;s39;s42;s42;s42;s45;s45;/rC:-5.5686,1.7223,.2579;-4.9822,2.4147,.8869;-6.6092,1.7513,.6235;-5.563,2.1192,-.7732;-5.0133,.2995,.2998;-5.7014,-.3715,-.2448;-5.0007,-.061,1.3458;-3.617,.1465,-.3083;-3.6296,.459,-1.3665;-3.3415,-.9238,-.3092;-2.5325,.9399,.4264;-2.5242,.6981,1.5036;-2.7472,2.0234,.3552;-1.1514,.7446,-.1374;1.3553,.8864,.185;1.2704,1.8237,-.3934;1.7562,.1435,-.5297;2.3259,1.0813,1.3504;2.266,.2031,2.0194;1.9914,1.9457,1.9559;3.7922,1.2829,.9566;4.1648,.3667,.4585;4.373,1.3752,1.8916;4.0855,2.5004,.0629;5.0964,2.8788,.2975;3.3912,3.3215,.3254;4.021,2.2277,-1.4407;4.7517,1.4505,-1.7274;3.0266,1.8794,-1.7634;4.259,3.1383,-2.0174;-1.0379,.704,-1.4274;-.4315,-.2036,-1.6238;-.0312,.48,.6505;-.1992,.4575,1.7343;1.529,-4.1203,-.6522;.9633,-3.7113,-1.5045;1.5389,-5.221,-.7324;2.5702,-3.7639,-.7458;.9244,-3.6813,.6789;-.102,-4.0828,.7772;1.5035,-4.1227,1.5101;.8928,-2.1573,.8898;1.8963,-1.7426,.6958;.6248,-1.9412,1.9376;-.1152,-1.5021,-.0319;.1478,-1.3781,-1.2696;-1.1659,-1.7299,.2601;</scalar>
</formula>
</molecule>
               </property>
               <property dictRef="cc:thermochemistry">
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260785535328</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429669643032</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.831115892296</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">0.447732338487</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451509076764</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.809276458564</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054333748</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">0.000121912269</scalar>
                     <scalar cmlx:templateRef="gibbs-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrgfe" units="nonsi:hartree">0.378837175367</scalar>
                     <scalar cmlx:templateRef="gibbs" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalfe" units="nonsi:hartree">-738.881948359961</scalar>
                  </module>
                  <module cmlx:templateRef="thermo">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                     <list cmlx:templateRef="state"/>
                     <scalar cmlx:templateRef="energy" dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-739.260785535328</scalar>
                     <scalar cmlx:templateRef="zpe" dataType="xsd:double" dictRef="cc:zpe.correction" units="nonsi:hartree">0.429669643032</scalar>
                     <scalar cmlx:templateRef="elec-zpe" dataType="xsd:double" dictRef="cc:zpe.sumelectzpe" units="nonsi:hartree">-738.831115892296</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">0.447732338487</scalar>
                     <scalar cmlx:templateRef="enthalpy-corr" dataType="xsd:double" dictRef="cc:zpe.thermalcorrenthalpy" units="nonsi:hartree">0.451509076764</scalar>
                     <scalar cmlx:templateRef="enthalpy" dataType="xsd:double" dictRef="cc:zpe.sumelectthermalent" units="nonsi:hartree">-738.809276458564</scalar>
                     <scalar cmlx:templateRef="entropy-el" dataType="xsd:double" dictRef="cc:s.elect" units="nonsi2:hartree.K-1">0.000000000000</scalar>
                     <scalar cmlx:templateRef="entropy-tr" dataType="xsd:double" dictRef="cc:s.trans" units="nonsi2:hartree.K-1">0.000067496735</scalar>
                     <scalar cmlx:templateRef="entropy-rot" dataType="xsd:double" dictRef="cc:s.rot" units="nonsi2:hartree.K-1">0.000054333748</scalar>
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