<?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:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:o="http://www.iochem-bd.org/dictionary/orca/" 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="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">6.0.1</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="2">1 2</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="2">7s4p1d 4s1p</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="2">3s2p1d 2s1p</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C" id="a1" x3="5.414938" y3="-0.226934" z3="-1.813696"/>
                  <atom elementType="C" id="a2" x3="4.607489" y3="-1.045021" z3="-1.141707"/>
                  <atom elementType="C" id="a3" x3="3.382396" y3="-0.663318" z3="-0.340061"/>
                  <atom elementType="C" id="a4" x3="3.666815" y3="-1.00179" z3="1.133205"/>
                  <atom elementType="C" id="a5" x3="3.027197" y3="0.816209" z3="-0.513195"/>
                  <atom elementType="C" id="a6" x3="1.739646" y3="1.210067" z3="0.206524"/>
                  <atom elementType="C" id="a7" x3="0.554896" y3="0.30134" z3="-0.067044"/>
                  <atom elementType="C" id="a8" x3="0.854807" y3="-1.184143" z3="-0.193212"/>
                  <atom elementType="C" id="a9" x3="-0.272407" y3="-1.968327" z3="-0.865669"/>
                  <atom elementType="C" id="a10" x3="-1.690187" y3="-1.602738" z3="-0.394109"/>
                  <atom elementType="C" id="a11" x3="-1.78982" y3="-0.397673" z3="0.554991"/>
                  <atom elementType="C" id="a12" x3="-3.255587" y3="0.09696" z3="0.743774"/>
                  <atom elementType="C" id="a13" x3="-4.070209" y3="-1.00965" z3="1.424551"/>
                  <atom elementType="C" id="a14" x3="-3.92719" y3="0.459267" z3="-0.590087"/>
                  <atom elementType="C" id="a15" x3="-3.259391" y3="1.326549" z3="1.666386"/>
                  <atom elementType="C" id="a16" x3="-2.415943" y3="2.466025" z3="1.116657"/>
                  <atom elementType="C" id="a17" x3="-0.964127" y3="2.026196" z3="0.986955"/>
                  <atom elementType="C" id="a18" x3="-0.751864" y3="0.691329" z3="0.300321"/>
                  <atom elementType="C" id="a19" x3="-0.344803" y3="0.927874" z3="-1.461808"/>
                  <atom elementType="C" id="a20" x3="2.19294" y3="-1.479234" z3="-0.874227"/>
                  <atom elementType="H" id="a21" x3="5.258103" y3="0.852602" z3="-1.860601"/>
                  <atom elementType="H" id="a22" x3="6.284814" y3="-0.61722" z3="-2.343218"/>
                  <atom elementType="H" id="a23" x3="4.835618" y3="-2.117346" z3="-1.128528"/>
                  <atom elementType="H" id="a24" x3="3.921002" y3="-2.066426" z3="1.239821"/>
                  <atom elementType="H" id="a25" x3="2.811551" y3="-0.799853" z3="1.795428"/>
                  <atom elementType="H" id="a26" x3="4.52245" y3="-0.416145" z3="1.497589"/>
                  <atom elementType="H" id="a27" x3="2.930887" y3="1.033457" z3="-1.590889"/>
                  <atom elementType="H" id="a28" x3="3.841304" y3="1.454417" z3="-0.139606"/>
                  <atom elementType="H" id="a29" x3="1.884269" y3="1.170161" z3="1.300608"/>
                  <atom elementType="H" id="a30" x3="1.492593" y3="2.254984" z3="-0.017854"/>
                  <atom elementType="H" id="a31" x3="0.917666" y3="-1.505095" z3="0.864265"/>
                  <atom elementType="H" id="a32" x3="-0.185367" y3="-1.814718" z3="-1.952957"/>
                  <atom elementType="H" id="a33" x3="-0.078222" y3="-3.03763" z3="-0.70888"/>
                  <atom elementType="H" id="a34" x3="-2.151742" y3="-2.459871" z3="0.110202"/>
                  <atom elementType="H" id="a35" x3="-2.318969" y3="-1.407892" z3="-1.274579"/>
                  <atom elementType="H" id="a36" x3="-1.459853" y3="-0.740126" z3="1.55853"/>
                  <atom elementType="H" id="a37" x3="-3.606688" y3="-1.316573" z3="2.374841"/>
                  <atom elementType="H" id="a38" x3="-5.080468" y3="-0.640276" z3="1.65085"/>
                  <atom elementType="H" id="a39" x3="-4.181767" y3="-1.898537" z3="0.788693"/>
                  <atom elementType="H" id="a40" x3="-4.151204" y3="-0.42893" z3="-1.195714"/>
                  <atom elementType="H" id="a41" x3="-4.887131" y3="0.957773" z3="-0.391149"/>
                  <atom elementType="H" id="a42" x3="-3.329383" y3="1.150423" z3="-1.204006"/>
                  <atom elementType="H" id="a43" x3="-4.298499" y3="1.65351" z3="1.817004"/>
                  <atom elementType="H" id="a44" x3="-2.876708" y3="1.034798" z3="2.660332"/>
                  <atom elementType="H" id="a45" x3="-2.804401" y3="2.802624" z3="0.143396"/>
                  <atom elementType="H" id="a46" x3="-2.457719" y3="3.33826" z3="1.782847"/>
                  <atom elementType="H" id="a47" x3="-0.346496" y3="2.811304" z3="0.536525"/>
                  <atom elementType="H" id="a48" x3="-0.548671" y3="1.865117" z3="1.99988"/>
                  <atom elementType="H" id="a49" x3="-0.298505" y3="2.01492" z3="-1.552067"/>
                  <atom elementType="H" id="a50" x3="-1.283096" y3="0.493294" z3="-1.82281"/>
                  <atom elementType="H" id="a51" x3="0.451751" y3="0.478406" z3="-2.079806"/>
                  <atom elementType="H" id="a52" x3="2.097091" y3="-1.284969" z3="-1.958222"/>
                  <atom elementType="H" id="a53" x3="2.396194" y3="-2.557431" z3="-0.778472"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
               </bondArray>
               <formula concise="C20H33">
                  <atomArray count="20 33" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.21399999999988</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C20H33/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h6,15-16H,1,7-14H2,2-5H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,13,14,4,19,2,16,17,9,10,15,5,6,20,8,11,18,12,3,7/E:(2,3)/CRV:1.3,6.3,17.3/rA:53nC3C3CCCCCCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s15;s16;s7s11s17;s7;s3s8;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;/rC:5.4149,-.2269,-1.8137;4.6075,-1.045,-1.1417;3.3824,-.6633,-.3401;3.6668,-1.0018,1.1332;3.0272,.8162,-.5132;1.7396,1.2101,.2065;.5549,.3013,-.067;.8548,-1.1841,-.1932;-.2724,-1.9683,-.8657;-1.6902,-1.6027,-.3941;-1.7898,-.3977,.555;-3.2556,.097,.7438;-4.0702,-1.0096,1.4246;-3.9272,.4593,-.5901;-3.2594,1.3265,1.6664;-2.4159,2.466,1.1167;-.9641,2.0262,.987;-.7519,.6913,.3003;-.3448,.9279,-1.4618;2.1929,-1.4792,-.8742;5.2581,.8526,-1.8606;6.2848,-.6172,-2.3432;4.8356,-2.1173,-1.1285;3.921,-2.0664,1.2398;2.8116,-.7999,1.7954;4.5225,-.4161,1.4976;2.9309,1.0335,-1.5909;3.8413,1.4544,-.1396;1.8843,1.1702,1.3006;1.4926,2.255,-.0179;.9177,-1.5051,.8643;-.1854,-1.8147,-1.953;-.0782,-3.0376,-.7089;-2.1517,-2.4599,.1102;-2.319,-1.4079,-1.2746;-1.4599,-.7401,1.5585;-3.6067,-1.3166,2.3748;-5.0805,-.6403,1.6508;-4.1818,-1.8985,.7887;-4.1512,-.4289,-1.1957;-4.8871,.9578,-.3911;-3.3294,1.1504,-1.204;-4.2985,1.6535,1.817;-2.8767,1.0348,2.6603;-2.8044,2.8026,.1434;-2.4577,3.3383,1.7828;-.3465,2.8113,.5365;-.5487,1.8651,1.9999;-.2985,2.0149,-1.5521;-1.2831,.4933,-1.8228;.4518,.4784,-2.0798;2.0971,-1.285,-1.9582;2.3962,-2.5574,-.7785;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">M062X</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">M062X</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.540000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.460000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1343</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4_tsopt</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">152</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">445</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1744.4749860599 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">M062X</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">M062X</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.540000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.460000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1343</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4_tsopt</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">152</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">445</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1747.4593835164 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">M062X def2-SVP TightSCF OptTS defgrid3 freq RIJCOSX def2/J</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3000       # memory per core in MB (adjust as needed)</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 500</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Convergence Tight</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="5.368936" y3="-0.199613" z3="-1.889184"/>
                        <atom elementType="C" id="a2" x3="4.594098" y3="-1.026371" z3="-1.18993"/>
                        <atom elementType="C" id="a3" x3="3.38765" y3="-0.658873" z3="-0.353642"/>
                        <atom elementType="C" id="a4" x3="3.713593" y3="-1.002322" z3="1.109637"/>
                        <atom elementType="C" id="a5" x3="3.017435" y3="0.818785" z3="-0.509792"/>
                        <atom elementType="C" id="a6" x3="1.741493" y3="1.199156" z3="0.237183"/>
                        <atom elementType="C" id="a7" x3="0.556429" y3="0.289274" z3="-0.031807"/>
                        <atom elementType="C" id="a8" x3="0.864217" y3="-1.195314" z3="-0.155273"/>
                        <atom elementType="C" id="a9" x3="-0.26685" y3="-1.987717" z3="-0.809677"/>
                        <atom elementType="C" id="a10" x3="-1.679991" y3="-1.641583" z3="-0.312161"/>
                        <atom elementType="C" id="a11" x3="-1.796272" y3="-0.400722" z3="0.589286"/>
                        <atom elementType="C" id="a12" x3="-3.262917" y3="0.11128" z3="0.716438"/>
                        <atom elementType="C" id="a13" x3="-4.121151" y3="-0.989979" z3="1.349848"/>
                        <atom elementType="C" id="a14" x3="-3.871936" y3="0.49379" z3="-0.641923"/>
                        <atom elementType="C" id="a15" x3="-3.286965" y3="1.33529" z3="1.64621"/>
                        <atom elementType="C" id="a16" x3="-2.414171" y3="2.469108" z3="1.130623"/>
                        <atom elementType="C" id="a17" x3="-0.964873" y3="2.013602" z3="1.021629"/>
                        <atom elementType="C" id="a18" x3="-0.750199" y3="0.677846" z3="0.337857"/>
                        <atom elementType="C" id="a19" x3="-0.337185" y3="0.901613" z3="-1.430179"/>
                        <atom elementType="C" id="a20" x3="2.191806" y3="-1.482677" z3="-0.8609"/>
                        <atom elementType="H" id="a21" x3="5.195372" y3="0.87756" z3="-1.934852"/>
                        <atom elementType="H" id="a22" x3="6.227347" y3="-0.579505" z3="-2.444612"/>
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</formula>
</molecule>
               </module>
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                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
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                        <bond atomRefs2="a13 a38" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
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                        <bond atomRefs2="a14 a42" order="S"/>
                        <bond atomRefs2="a14 a41" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
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                        <bond atomRefs2="a20 a53" order="S"/>
                        <bond atomRefs2="a20 a52" order="S"/>
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                     <formula concise="C20H33">
                        <atomArray count="20 33" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">240.21399999999988</scalar>
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                  <formula convention="iupac:inchi" inline="InChI=1/C20H33/c1-6-19(4)12-13-20(5)15(14-19)9-10-16-17(20)8-7-11-18(16,2)3/h6,15-16H,1,7-14H2,2-5H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     </bondArray>
                     <formula concise="C20H33">
                        <atomArray count="20 33" elementType="C H"/>
                     </formula>
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                        <scalar units="unit:dalton">240.21399999999988</scalar>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a38" order="S"/>
                        <bond atomRefs2="a13 a37" order="S"/>
                        <bond atomRefs2="a14 a42" order="S"/>
                        <bond atomRefs2="a14 a41" order="S"/>
                        <bond atomRefs2="a14 a40" order="S"/>
                        <bond atomRefs2="a15 a43" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a16 a45" order="S"/>
                        <bond atomRefs2="a16 a46" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a48" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a51" order="S"/>
                        <bond atomRefs2="a19 a49" order="S"/>
                        <bond atomRefs2="a19 a50" order="S"/>
                        <bond atomRefs2="a20 a53" order="S"/>
                        <bond atomRefs2="a20 a52" order="S"/>
                     </bondArray>
                     <formula concise="C20H33">
                        <atomArray count="20 33" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">240.21399999999988</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C20H33/c1-5-18(4)11-12-19-14-20(19)10-6-9-17(2,3)16(20)8-7-15(19)13-18/h5,15-16H,1,6-13H2,2-4,14H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a5 a28" order="S"/>
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                        <bond atomRefs2="a7 a8" order="S"/>
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                        <bond atomRefs2="a8 a20" order="S"/>
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                     <formula concise="C20H33">
                        <atomArray count="20 33" elementType="C H"/>
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                        <scalar units="unit:dalton">240.21399999999988</scalar>
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a38" order="S"/>
                        <bond atomRefs2="a13 a37" order="S"/>
                        <bond atomRefs2="a14 a42" order="S"/>
                        <bond atomRefs2="a14 a41" order="S"/>
                        <bond atomRefs2="a14 a40" order="S"/>
                        <bond atomRefs2="a15 a43" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a16 a45" order="S"/>
                        <bond atomRefs2="a16 a46" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a48" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a51" order="S"/>
                        <bond atomRefs2="a19 a49" order="S"/>
                        <bond atomRefs2="a19 a50" order="S"/>
                        <bond atomRefs2="a20 a53" order="S"/>
                        <bond atomRefs2="a20 a52" order="S"/>
                     </bondArray>
                     <formula concise="C20H33">
                        <atomArray count="20 33" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">240.21399999999988</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C20H33/c1-5-18(4)11-12-19-14-20(19)10-6-9-17(2,3)16(20)8-7-15(19)13-18/h5,15-16H,1,6-13H2,2-4,14H3">
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</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <atom elementType="H" id="a35" x3="-2.447463" y3="-2.097166" z3="-0.399811"/>
                        <atom elementType="H" id="a36" x3="-1.73624" y3="-0.468023" z3="1.885637"/>
                        <atom elementType="H" id="a37" x3="-3.988056" y3="-1.072113" z3="2.235666"/>
                        <atom elementType="H" id="a38" x3="-5.268959" y3="-0.440368" z3="1.177754"/>
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                        <atom elementType="H" id="a42" x3="-3.151321" y3="1.203214" z3="-1.376315"/>
                        <atom elementType="H" id="a43" x3="-4.448192" y3="1.888316" z3="1.097164"/>
                        <atom elementType="H" id="a44" x3="-3.404657" y3="1.299736" z3="2.392458"/>
                        <atom elementType="H" id="a45" x3="-2.460407" y3="2.809916" z3="-0.114002"/>
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                        <atom elementType="H" id="a47" x3="-0.218496" y3="2.722378" z3="0.974962"/>
                        <atom elementType="H" id="a48" x3="-0.87401" y3="1.777097" z3="2.307788"/>
                        <atom elementType="H" id="a49" x3="-0.193852" y3="2.053673" z3="-1.198133"/>
                        <atom elementType="H" id="a50" x3="-1.220633" y3="0.582961" z3="-1.568335"/>
                        <atom elementType="H" id="a51" x3="0.514877" y3="0.516426" z3="-1.776154"/>
                        <atom elementType="H" id="a52" x3="1.899008" y3="-1.155538" z3="-1.961313"/>
                        <atom elementType="H" id="a53" x3="2.347151" y3="-2.523738" z3="-0.951388"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a25" order="S"/>
                        <bond atomRefs2="a5 a28" order="S"/>
                        <bond atomRefs2="a5 a27" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a29" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a32" order="S"/>
                        <bond atomRefs2="a9 a33" order="S"/>
                        <bond atomRefs2="a10 a35" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a34" order="S"/>
                        <bond atomRefs2="a11 a36" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a38" order="S"/>
                        <bond atomRefs2="a13 a37" order="S"/>
                        <bond atomRefs2="a14 a42" order="S"/>
                        <bond atomRefs2="a14 a41" order="S"/>
                        <bond atomRefs2="a14 a40" order="S"/>
                        <bond atomRefs2="a15 a43" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a16 a45" order="S"/>
                        <bond atomRefs2="a16 a46" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a48" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a51" order="S"/>
                        <bond atomRefs2="a19 a49" order="S"/>
                        <bond atomRefs2="a19 a50" order="S"/>
                        <bond atomRefs2="a20 a53" order="S"/>
                        <bond atomRefs2="a20 a52" order="S"/>
                     </bondArray>
                     <formula concise="C20H33">
                        <atomArray count="20 33" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">240.21399999999988</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C20H33/c1-5-18(4)11-12-19-14-20(19)10-6-9-17(2,3)16(20)8-7-15(19)13-18/h5,15-16H,1,6-13H2,2-4,14H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,13,14,4,2,16,9,10,15,17,5,6,20,19,8,11,12,3,7,18/E:(2,3)/CRV:1.3,5.3,14.5/rA:53nC3C3CCCCCCCCCCCCCCCCC5CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s15;s16;s7s11s17;s7s18;s3s8;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;/rC:5.1484,-.0048,-2.1753;4.4758,-.9184,-1.4783;3.3809,-.6703,-.4628;3.8802,-1.1897,.896;3.0073,.8133,-.3846;1.81,1.0859,.5243;.5956,.2354,.2164;.8855,-1.2338,-.052;-.3213,-1.9594,-.6351;-1.5839,-1.7935,.205;-1.8239,-.3794,.7852;-3.2757,.1505,.5661;-4.2518,-.8574,1.1887;-3.6304,.3257,-.9185;-3.4441,1.4893,1.3059;-2.3808,2.518,.9459;-.9814,1.9783,1.227;-.716,.6453,.5521;-.2816,.9657,-1.159;2.1309,-1.4445,-.9192;4.9632,1.0673,-2.0797;5.931,-.3041,-2.8739;4.726,-1.9772,-1.6179;4.1604,-2.2505,.8209;3.1267,-1.1035,1.6931;4.7723,-.63,1.2108;2.7838,1.1805,-1.4014;3.8629,1.4038,-.0249;2.0606,.8447,1.5723;1.5675,2.1542,.5137;1.0836,-1.6402,.9582;-.4833,-1.6096,-1.6679;-.0801,-3.0273,-.7268;-1.5476,-2.5051,1.0416;-2.4475,-2.0972,-.3998;-1.7362,-.468,1.8856;-3.9881,-1.0721,2.2357;-5.269,-.4404,1.1778;-4.2821,-1.8081,.6392;-3.3743,-.5628,-1.5168;-4.7146,.4758,-1.0206;-3.1513,1.2032,-1.3763;-4.4482,1.8883,1.0972;-3.4047,1.2997,2.3925;-2.4604,2.8099,-.114;-2.5285,3.439,1.526;-.2185,2.7224,.975;-.874,1.7771,2.3078;-.1939,2.0537,-1.1981;-1.2206,.583,-1.5683;.5149,.5164,-1.7762;1.899,-1.1555,-1.9613;2.3472,-2.5237,-.9514;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C" id="a1" x3="5.140885" y3="0.001354" z3="-2.182706"/>
                        <atom elementType="C" id="a2" x3="4.470755" y3="-0.914996" z3="-1.487022"/>
                        <atom elementType="C" id="a3" x3="3.379789" y3="-0.670797" z3="-0.466336"/>
                        <atom elementType="C" id="a4" x3="3.884523" y3="-1.195641" z3="0.888421"/>
                        <atom elementType="C" id="a5" x3="3.007011" y3="0.812661" z3="-0.380538"/>
                        <atom elementType="C" id="a6" x3="1.812846" y3="1.081285" z3="0.533741"/>
                        <atom elementType="C" id="a7" x3="0.597104" y3="0.233592" z3="0.224541"/>
                        <atom elementType="C" id="a8" x3="0.885401" y3="-1.235016" z3="-0.04897"/>
                        <atom elementType="C" id="a9" x3="-0.324262" y3="-1.958256" z3="-0.62881"/>
                        <atom elementType="C" id="a10" x3="-1.579687" y3="-1.796221" z3="0.221953"/>
                        <atom elementType="C" id="a11" x3="-1.824467" y3="-0.378739" z3="0.79136"/>
                        <atom elementType="C" id="a12" x3="-3.274771" y3="0.150456" z3="0.560479"/>
                        <atom elementType="C" id="a13" x3="-4.255061" y3="-0.854226" z3="1.181909"/>
                        <atom elementType="C" id="a14" x3="-3.621331" y3="0.318463" z3="-0.926742"/>
                        <atom elementType="C" id="a15" x3="-3.447093" y3="1.492408" z3="1.293891"/>
                        <atom elementType="C" id="a16" x3="-2.38008" y3="2.519523" z3="0.940102"/>
                        <atom elementType="C" id="a17" x3="-0.982143" y3="1.979666" z3="1.230421"/>
                        <atom elementType="C" id="a18" x3="-0.714513" y3="0.644719" z3="0.558892"/>
                        <atom elementType="C" id="a19" x3="-0.279004" y3="0.969938" z3="-1.148609"/>
                        <atom elementType="C" id="a20" x3="2.128102" y3="-1.443776" z3="-0.920682"/>
                        <atom elementType="H" id="a21" x3="4.956349" y3="1.07315" z3="-2.081992"/>
                        <atom elementType="H" id="a22" x3="5.920844" y3="-0.295156" z3="-2.885465"/>
                        <atom elementType="H" id="a23" x3="4.720142" y3="-1.973171" z3="-1.63195"/>
                        <atom elementType="H" id="a24" x3="4.165775" y3="-2.255713" z3="0.80752"/>
                        <atom elementType="H" id="a25" x3="3.13368" y3="-1.114147" z3="1.688588"/>
                        <atom elementType="H" id="a26" x3="4.776982" y3="-0.636257" z3="1.202602"/>
                        <atom elementType="H" id="a27" x3="2.780051" y3="1.184421" z3="-1.394853"/>
                        <atom elementType="H" id="a28" x3="3.864143" y3="1.400979" z3="-0.021124"/>
                        <atom elementType="H" id="a29" x3="2.066636" y3="0.832368" z3="1.579172"/>
                        <atom elementType="H" id="a30" x3="1.571304" y3="2.14987" z3="0.531558"/>
                        <atom elementType="H" id="a31" x3="1.086945" y3="-1.644523" z3="0.959281"/>
                        <atom elementType="H" id="a32" x3="-0.494152" y3="-1.603355" z3="-1.658733"/>
                        <atom elementType="H" id="a33" x3="-0.083531" y3="-3.025691" z3="-0.727188"/>
                        <atom elementType="H" id="a34" x3="-1.527253" y3="-2.500004" z3="1.064322"/>
                        <atom elementType="H" id="a35" x3="-2.447192" y3="-2.113058" z3="-0.370372"/>
                        <atom elementType="H" id="a36" x3="-1.745024" y3="-0.460524" z3="1.892724"/>
                        <atom elementType="H" id="a37" x3="-3.994718" y3="-1.068229" z3="2.229862"/>
                        <atom elementType="H" id="a38" x3="-5.271022" y3="-0.434489" z3="1.167577"/>
                        <atom elementType="H" id="a39" x3="-4.286561" y3="-1.805738" z3="0.633785"/>
                        <atom elementType="H" id="a40" x3="-3.342047" y3="-0.563962" z3="-1.523631"/>
                        <atom elementType="H" id="a41" x3="-4.707749" y3="0.445566" z3="-1.036541"/>
                        <atom elementType="H" id="a42" x3="-3.158912" y3="1.206816" z3="-1.380529"/>
                        <atom elementType="H" id="a43" x3="-4.448877" y3="1.892085" z3="1.07543"/>
                        <atom elementType="H" id="a44" x3="-3.416998" y3="1.306287" z3="2.381309"/>
                        <atom elementType="H" id="a45" x3="-2.452817" y3="2.810823" z3="-0.120454"/>
                        <atom elementType="H" id="a46" x3="-2.531169" y3="3.441087" z3="1.518383"/>
                        <atom elementType="H" id="a47" x3="-0.217514" y3="2.722909" z3="0.980985"/>
                        <atom elementType="H" id="a48" x3="-0.881933" y3="1.78157" z3="2.312246"/>
                        <atom elementType="H" id="a49" x3="-0.172201" y3="2.056074" z3="-1.187081"/>
                        <atom elementType="H" id="a50" x3="-1.227961" y3="0.605328" z3="-1.552017"/>
                        <atom elementType="H" id="a51" x3="0.50307" y3="0.504318" z3="-1.771436"/>
                        <atom elementType="H" id="a52" x3="1.893367" y3="-1.153081" z3="-1.961625"/>
                        <atom elementType="H" id="a53" x3="2.34434" y3="-2.522952" z3="-0.955648"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a1 a21" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a23" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a26" order="S"/>
                        <bond atomRefs2="a4 a24" order="S"/>
                        <bond atomRefs2="a4 a25" order="S"/>
                        <bond atomRefs2="a5 a28" order="S"/>
                        <bond atomRefs2="a5 a27" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a6 a30" order="S"/>
                        <bond atomRefs2="a6 a29" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a7 a19" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a18" order="S"/>
                        <bond atomRefs2="a8 a31" order="S"/>
                        <bond atomRefs2="a8 a20" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a32" order="S"/>
                        <bond atomRefs2="a9 a33" order="S"/>
                        <bond atomRefs2="a10 a35" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a34" order="S"/>
                        <bond atomRefs2="a11 a36" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a18" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a13 a39" order="S"/>
                        <bond atomRefs2="a13 a38" order="S"/>
                        <bond atomRefs2="a13 a37" order="S"/>
                        <bond atomRefs2="a14 a42" order="S"/>
                        <bond atomRefs2="a14 a41" order="S"/>
                        <bond atomRefs2="a14 a40" order="S"/>
                        <bond atomRefs2="a15 a43" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a16 a45" order="S"/>
                        <bond atomRefs2="a16 a46" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a17 a48" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a47" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a19 a51" order="S"/>
                        <bond atomRefs2="a19 a49" order="S"/>
                        <bond atomRefs2="a19 a50" order="S"/>
                        <bond atomRefs2="a20 a53" order="S"/>
                        <bond atomRefs2="a20 a52" order="S"/>
                     </bondArray>
                     <formula concise="C20H33">
                        <atomArray count="20 33" elementType="C H"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">240.21399999999988</scalar>
                     </property>
                  <formula convention="iupac:inchi" inline="InChI=1/C20H33/c1-5-18(4)11-12-19-14-20(19)10-6-9-17(2,3)16(20)8-7-15(19)13-18/h5,15-16H,1,6-13H2,2-4,14H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,13,14,4,2,16,9,10,15,17,5,6,20,19,8,11,12,3,7,18/E:(2,3)/CRV:1.3,5.3,14.5/rA:53nC3C3CCCCCCCCCCCCCCCCC5CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s15;s16;s7s11s17;s7s18;s3s8;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;/rC:5.1409,.0014,-2.1827;4.4708,-.915,-1.487;3.3798,-.6708,-.4663;3.8845,-1.1956,.8884;3.007,.8127,-.3805;1.8128,1.0813,.5337;.5971,.2336,.2245;.8854,-1.235,-.049;-.3243,-1.9583,-.6288;-1.5797,-1.7962,.222;-1.8245,-.3787,.7914;-3.2748,.1505,.5605;-4.2551,-.8542,1.1819;-3.6213,.3185,-.9267;-3.4471,1.4924,1.2939;-2.3801,2.5195,.9401;-.9821,1.9797,1.2304;-.7145,.6447,.5589;-.279,.9699,-1.1486;2.1281,-1.4438,-.9207;4.9563,1.0732,-2.082;5.9208,-.2952,-2.8855;4.7201,-1.9732,-1.632;4.1658,-2.2557,.8075;3.1337,-1.1141,1.6886;4.777,-.6363,1.2026;2.7801,1.1844,-1.3949;3.8641,1.401,-.0211;2.0666,.8324,1.5792;1.5713,2.1499,.5316;1.0869,-1.6445,.9593;-.4942,-1.6034,-1.6587;-.0835,-3.0257,-.7272;-1.5273,-2.5,1.0643;-2.4472,-2.1131,-.3704;-1.745,-.4605,1.8927;-3.9947,-1.0682,2.2299;-5.271,-.4345,1.1676;-4.2866,-1.8057,.6338;-3.342,-.564,-1.5236;-4.7077,.4456,-1.0365;-3.1589,1.2068,-1.3805;-4.4489,1.8921,1.0754;-3.417,1.3063,2.3813;-2.4528,2.8108,-.1205;-2.5312,3.4411,1.5184;-.2175,2.7229,.981;-.8819,1.7816,2.3122;-.1722,2.0561,-1.1871;-1.228,.6053,-1.552;.5031,.5043,-1.7714;1.8934,-1.1531,-1.9616;2.3443,-2.523,-.9556;</scalar>
</formula>
</molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.772764571696</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.773247687801</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.773606240375</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.774007392061</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.774371204957</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.774670774907</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.774685351303</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.774179625523</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.774875134613</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.774896781394</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.774909592222</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.774919727211</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="53">-0.049235 -0.025041 -0.065656 -0.046588 -0.023959 -0.022047 0.063729 -0.033026 -0.028810 -0.035379 -0.023926 -0.056732 -0.043617 -0.054784 -0.027760 -0.033544 -0.025912 0.087655 0.052373 -0.017353 0.028222 0.042954 0.036212 0.039484 0.017143 0.042643 0.030046 0.044392 0.057186 0.043932 0.053565 0.032394 0.049542 0.048471 0.035991 0.055458 0.032203 0.041351 0.031065 0.034100 0.045238 0.018638 0.040067 0.028845 0.032346 0.047591 0.042397 0.060777 0.062221 0.071312 0.091400 0.030375 0.042050</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">6.0594 6.0216 6.3184 6.0045 5.9531 5.9222 6.3455 6.0342 5.9926 6.0021 5.9764 6.3417 5.9854 6.0304 6.0023 5.9611 5.9686 6.2598 6.0006 5.9369 0.9480 0.9284 0.9583 0.9390 0.9639 0.9304 0.9566 0.9325 0.9193 0.9413 0.9310 0.9587 0.9313 0.9309 0.9450 0.9408 0.9506 0.9380 0.9412 0.9327 0.9316 0.9614 0.9393 0.9634 0.9523 0.9320 0.9372 0.9209 0.8755 0.8754 0.8729 0.9595 0.9441</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="53">-0.0594 -0.0216 -0.3184 -0.0045 0.0469 0.0778 -0.3455 -0.0342 0.0074 -0.0021 0.0236 -0.3417 0.0146 -0.0304 -0.0023 0.0389 0.0314 -0.2598 -0.0006 0.0631 0.0520 0.0716 0.0417 0.0610 0.0361 0.0696 0.0434 0.0675 0.0807 0.0587 0.0690 0.0413 0.0687 0.0691 0.0550 0.0592 0.0494 0.0620 0.0588 0.0673 0.0684 0.0386 0.0607 0.0366 0.0477 0.0680 0.0628 0.0791 0.1245 0.1246 0.1271 0.0405 0.0559</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">3.9813 3.9791 4.0008 3.8703 3.9760 4.0033 3.7801 4.0132 4.0486 4.0039 3.8896 4.0593 3.9067 3.8878 3.9582 4.0071 4.0207 3.7633 3.8395 3.8683 0.9805 0.9710 0.9836 0.9923 0.9904 0.9912 0.9854 0.9789 0.9873 0.9833 0.9760 0.9824 0.9757 0.9810 0.9929 0.9824 0.9884 0.9895 0.9897 0.9901 0.9932 0.9930 0.9817 0.9841 0.9876 0.9738 0.9801 0.9806 0.9878 1.0075 0.9955 0.9939 0.9872</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">3.9813 3.9791 4.0008 3.8703 3.9760 4.0033 3.7801 4.0132 4.0486 4.0039 3.8896 4.0593 3.9067 3.8878 3.9582 4.0071 4.0207 3.7633 3.8395 3.8683 0.9805 0.9710 0.9836 0.9923 0.9904 0.9912 0.9854 0.9789 0.9873 0.9833 0.9760 0.9824 0.9757 0.9810 0.9929 0.9824 0.9884 0.9895 0.9897 0.9901 0.9932 0.9930 0.9817 0.9841 0.9876 0.9738 0.9801 0.9806 0.9878 1.0075 0.9955 0.9939 0.9872</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">-0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="56">2.0292 0.9426 0.9441 0.9799 0.9600 0.9996 1.0247 0.9833 0.9664 0.9605 0.9662 1.0724 0.9341 0.9192 1.0677 0.9026 0.9140 0.9919 1.0365 0.5724 1.0801 1.0472 0.8649 1.0770 0.9275 0.9270 1.0578 0.9177 0.9314 0.9636 1.0096 0.8680 1.0366 1.0072 1.0132 0.9642 0.9599 0.9636 0.9594 0.9611 0.9624 1.0668 0.9393 0.9450 1.0667 0.9408 0.9285 1.0782 0.9146 0.9049 0.5257 0.9507 0.9082 0.8627 0.9370 0.9328</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="56">0 1 0 20 0 21 1 2 1 22 2 3 2 4 2 19 3 23 3 24 3 25 4 5 4 26 4 27 5 6 5 28 5 29 6 7 6 17 6 18 7 8 7 19 7 30 8 9 8 31 8 32 9 10 9 33 9 34 10 11 10 17 10 35 11 12 11 13 11 14 12 36 12 37 12 38 13 39 13 40 13 41 14 15 14 42 14 43 15 16 15 44 15 45 16 17 16 46 16 47 17 18 18 48 18 49 18 50 19 51 19 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.059400 -0.021604 -0.318445 -0.004505 0.046885 0.077836 -0.345453 -0.034204 0.007418 -0.002110 0.023602 -0.341739 0.014573 -0.030426 -0.002281 0.038944 0.031358 -0.259815 -0.000585 0.063088 0.051951 0.071604 0.041653 0.061046 0.036131 0.069613 0.043428 0.067479 0.080711 0.058722 0.068977 0.041336 0.068744 0.069102 0.055043 0.059188 0.049355 0.062021 0.058841 0.067310 0.068425 0.038647 0.060716 0.036602 0.047697 0.068014 0.062819 0.079107 0.124469 0.124645 0.127085 0.040493 0.055892</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="152">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="152">19.26 53.52 73.45 99.50 122.55 146.71 150.51 179.16 207.41 224.07 232.25 243.49 249.40 268.80 279.74 289.17 308.96 311.86 340.53 350.92 364.87 378.52 393.16 408.27 428.76 438.46 446.51 467.54 488.59 500.65 512.14 541.17 567.58 574.18 631.58 652.96 702.82 706.85 743.35 771.60 808.14 808.96 823.12 859.67 885.15 908.10 914.71 920.22 924.90 942.77 958.12 967.33 977.28 978.94 986.83 993.46 1004.54 1013.18 1023.59 1035.03 1043.55 1046.51 1064.18 1088.47 1101.78 1108.00 1117.83 1134.32 1150.94 1172.47 1183.39 1185.09 1201.03 1218.13 1228.68 1234.74 1242.48 1261.37 1270.49 1274.92 1278.69 1286.82 1293.78 1308.59 1310.21 1322.64 1326.24 1341.20 1356.58 1365.05 1368.77 1370.00 1371.80 1384.60 1388.20 1390.41 1393.23 1401.11 1406.85 1409.03 1412.53 1419.11 1434.23 1436.78 1445.17 1453.03 1455.17 1456.90 1466.21 1468.05 1473.74 1476.10 1476.89 1482.48 1484.71 1492.02 1494.42 1573.31 1755.24 2993.19 3032.08 3039.65 3041.82 3051.43 3056.10 3059.76 3061.73 3063.79 3065.19 3067.62 3076.24 3089.29 3103.81 3111.86 3126.80 3129.53 3138.21 3143.58 3147.55 3149.21 3149.93 3151.31 3157.84 3162.32 3164.71 3165.67 3167.62 3168.78 3171.28 3184.34 3258.39 3280.26</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="152">0.002657 0.000860 0.000098 0.000444 0.000978 0.000173 0.000052 0.000551 0.000222 0.000853 0.000555 0.000168 0.000235 0.000817 0.000307 0.000015 0.000586 0.000104 0.000406 0.000735 0.000322 0.001889 0.000977 0.000161 0.000154 0.000128 0.000102 0.000042 0.000083 0.000270 0.000114 0.000052 0.000480 0.000011 0.000003 0.003873 0.000921 0.000967 0.000524 0.000246 0.000082 0.001374 0.000454 0.000341 0.000547 0.000085 0.000400 0.000219 0.000096 0.000092 0.000123 0.000183 0.002316 0.000142 0.000209 0.000144 0.000053 0.000080 0.000187 0.000193 0.000463 0.000050 0.000208 0.000120 0.000090 0.000010 0.000000 0.000093 0.000010 0.000057 0.000078 0.000207 0.000058 0.000207 0.000109 0.000214 0.000263 0.000145 0.000272 0.000617 0.000275 0.000040 0.000379 0.000145 0.000248 0.000165 0.000080 0.000122 0.000078 0.000034 0.000134 0.000056 0.000160 0.000074 0.000262 0.000625 0.000399 0.000453 0.000166 0.000149 0.000338 0.000168 0.000353 0.000870 0.000748 0.000146 0.000301 0.000143 0.000186 0.000093 0.000619 0.000342 0.000106 0.000399 0.000549 0.000508 0.000241 0.000331 0.000316 0.000137 0.000041 0.000085 0.000144 0.000287 0.000196 0.000290 0.000154 0.000038 0.000057 0.000449 0.000283 0.000228 0.000086 0.000139 0.000211 0.000113 0.000050 0.000192 0.000244 0.000457 0.000105 0.000223 0.000084 0.000080 0.000133 0.000377 0.000063 0.000076 0.000399 0.000004 0.000100 0.000020</array>
                  <matrix cols="3" dataType="xsd:double" dictRef="cc:displacement" rows="152">-0.020304 -0.001595 0.047351 0.026046 -0.010838 0.007997 -0.006143 0.004602 0.006254 0.014812 -0.013300 -0.006907 -0.020548 0.009377 0.021619 0.000190 0.013150 -0.000624 -0.004683 0.004575 0.002968 -0.023310 -0.002584 -0.000892 0.006688 -0.012399 -0.004870 -0.029124 0.002155 0.000343 -0.021517 0.009571 -0.000883 0.008290 -0.009218 -0.003753 0.014294 -0.003907 0.003964 -0.028244 0.002772 0.003421 -0.016263 -0.002631 0.005982 -0.003115 -0.002189 -0.000930 -0.022600 -0.000457 0.008681 0.003556 -0.009429 -0.001689 0.018197 -0.004702 -0.007277 -0.024158 0.003371 0.011813 0.017545 -0.003724 -0.000674 -0.040448 0.006675 0.014419 0.028262 -0.011770 -0.006335 -0.010995 -0.001609 0.006132 -0.008468 0.005862 0.006948 0.011162 -0.001756 0.000151 -0.008336 0.004332 0.003743 -0.003059 0.005440 0.001826 -0.001940 0.006591 0.005944 -0.013706 0.003596 0.008325 0.007439 -0.007340 -0.002155 -0.001003 -0.005032 -0.005040 -0.004515 0.002825 0.021247 0.002725 0.001845 -0.000683 0.001184 0.000715 0.001090 -0.057586 0.016902 0.016469 0.003842 -0.003293 0.029930 -0.029463 -0.001994 -0.009768 -0.018176 0.007649 -0.011607 -0.014842 0.004180 -0.002820 0.007796 0.004515 -0.000630 -0.033721 0.006809 0.013813 -0.012828 0.003654 0.016629 -0.014927 -0.004685 -0.009827 0.022581 -0.003644 -0.004849 0.008901 0.002367 0.000792 -0.019306 0.005056 -0.001348 -0.007963 0.003949 0.011819 0.007777 -0.001230 -0.005790 0.003229 0.007124 -0.005538 -0.003795 -0.005464 -0.008901 0.009487 -0.008693 0.004193 0.025628 0.007602 0.040018 0.008428 -0.008438 0.000248 0.009492 0.010832 -0.001273 0.008610 -0.007176 -0.004253 -0.001843 -0.006344 0.003067 0.006007 0.005036 -0.004289 -0.009010 0.005230 0.008858 0.007567 -0.008846 -0.007574 0.018670 0.000561 0.010675 0.000388 -0.001556 -0.006857 0.012362 0.007100 -0.002156 -0.008989 -0.004037 0.004761 0.008764 0.002137 -0.002911 -0.001545 0.002221 -0.001638 -0.000237 0.000196 0.000357 -0.001152 -0.007666 -0.005755 0.002051 -0.001118 -0.002109 0.006360 -0.004001 0.000537 -0.003133 0.008012 -0.002090 0.009463 0.009151 -0.005786 -0.000917 0.007565 -0.000284 -0.004975 0.009727 0.009345 0.009744 -0.001802 -0.003233 0.014500 0.001611 0.001136 -0.012793 -0.008697 -0.004864 -0.011348 -0.003474 -0.002026 -0.012131 0.010068 -0.004879 0.018007 -0.005546 -0.016182 -0.006462 -0.000772 0.015242 0.002285 0.004920 -0.003269 0.016796 -0.005795 0.007948 -0.010346 0.004639 0.004054 -0.002746 0.005124 -0.014627 0.005513 0.011338 -0.002439 -0.007180 -0.000108 -0.005375 -0.002791 -0.010437 -0.002295 -0.005438 -0.001933 0.006649 0.001698 0.002545 -0.004982 0.000795 -0.004522 0.010628 0.003147 -0.006347 0.002316 0.000471 -0.012609 0.000607 -0.000626 0.008499 0.001250 0.002385 -0.007123 0.014327 -0.012161 0.013084 -0.017479 0.005063 -0.007927 -0.017632 0.013757 0.016243 0.000015 0.007190 -0.010407 0.002529 -0.011537 -0.001456 0.003697 0.009130 -0.000911 0.015938 -0.011777 -0.000367 0.005441 -0.011916 -0.012000 0.008182 -0.027011 -0.011407 -0.003184 0.000120 -0.020193 -0.018437 0.004236 0.010122 0.005061 -0.002556 0.003929 -0.016706 -0.002915 0.003407 -0.011077 -0.007669 0.010492 -0.004105 -0.008710 -0.004150 -0.000078 -0.011203 0.022182 0.001284 -0.000520 0.007092 0.017066 0.005666 0.005801 -0.006308 0.015103 -0.004889 -0.012143 0.003774 0.011839 0.019854 0.020735 0.004123 -0.007826 0.010962 0.003981 0.010233 0.002840 -0.004215 0.017456 0.013627 0.006753 -0.009197 0.009895 0.003866 0.004900 -0.004750 0.001981 -0.003811 0.008719 -0.002990 -0.000571 -0.004748 -0.005095 -0.009757 -0.001904 -0.000426 0.016822 -0.003569 0.008289 -0.010703 -0.005501 -0.010815 0.011941 0.006110 -0.001170 -0.010760 0.001594 0.001369 -0.005816 0.000720 -0.002605 -0.007021 -0.013178 0.000727 0.016577 0.006697 -0.005362 -0.014456 0.005260 -0.011925 0.007653 -0.005598 0.000007 -0.007391 -0.004091 0.009932 -0.004904 -0.013270 0.005698 -0.001694 -0.007849 -0.003202 -0.006432 0.004632 -0.005309 0.000361 0.010940 0.007839 0.003237 -0.012899 0.008525 0.002185 0.016645 0.000872 -0.013369 -0.008991 0.004712 0.001408 0.011781 -0.001555 0.009064 0.006005 0.004280 -0.005397 0.008515 0.002612 -0.000928 -0.003040 0.011089 0.000760 -0.006318 0.015951 0.009111 0.007450 -0.002653 0.000711 -0.005497 -0.006288 0.002403 0.019622 0.000929 -0.003571 0.000614 -0.001771 -0.000413 -0.006146 -0.007439 -0.002645 -0.002222 0.003831 0.000379</matrix>
               </module>
               <module cmlx:templateRef="irspectrum">
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                  <atom elementType="H" id="a46" x3="-2.531021" y3="3.441121" z3="1.518382"/>
                  <atom elementType="H" id="a47" x3="-0.217398" y3="2.722868" z3="0.981146"/>
                  <atom elementType="H" id="a48" x3="-0.881937" y3="1.781343" z3="2.312207"/>
                  <atom elementType="H" id="a49" x3="-0.172724" y3="2.056322" z3="-1.186883"/>
                  <atom elementType="H" id="a50" x3="-1.227478" y3="0.605053" z3="-1.552711"/>
                  <atom elementType="H" id="a51" x3="0.503899" y3="0.505396" z3="-1.771445"/>
                  <atom elementType="H" id="a52" x3="1.893645" y3="-1.153365" z3="-1.961635"/>
                  <atom elementType="H" id="a53" x3="2.344475" y3="-2.523071" z3="-0.95536"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a50" order="S"/>
                  <bond atomRefs2="a20 a53" order="S"/>
                  <bond atomRefs2="a20 a52" order="S"/>
               </bondArray>
               <formula concise="C20H33">
                  <atomArray count="20 33" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.21399999999988</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C20H33/c1-5-18(4)11-12-19-14-20(19)10-6-9-17(2,3)16(20)8-7-15(19)13-18/h5,15-16H,1,6-13H2,2-4,14H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,13,14,4,2,16,9,10,15,17,5,6,20,19,8,11,12,3,7,18/E:(2,3)/CRV:1.3,5.3,14.5/rA:53nC3C3CCCCCCCCCCCCCCCCC5CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s3;s5;s6;s7;s8;s9;s10;s11;s12;s12;s12;s15;s16;s7s11s17;s7s18;s3s8;s1;s1;s2;s4;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s19;s19;s19;s20;s20;/rC:5.1411,.0011,-2.1825;4.4709,-.9151,-1.4867;3.3798,-.6708,-.4662;3.8844,-1.1954,.8887;3.007,.8126,-.3807;1.8128,1.0813,.5336;.5971,.2336,.2243;.8854,-1.235,-.0491;-.3242,-1.9582,-.6293;-1.5799,-1.796,.2211;-1.8245,-.3787,.791;-3.2749,.1505,.5606;-4.255,-.8542,1.1824;-3.6219,.3182,-.9265;-3.447,1.4924,1.2941;-2.38,2.5195,.9401;-.9821,1.9796,1.2304;-.7145,.6448,.5586;-.2789,.9701,-1.1489;2.1282,-1.4439,-.9206;4.9565,1.0729,-2.0819;5.9212,-.2955,-2.8851;4.7204,-1.9733,-1.6315;4.1655,-2.2556,.8081;3.1336,-1.1136,1.6888;4.777,-.6361,1.2028;2.78,1.1842,-1.395;3.8641,1.4011,-.0214;2.0665,.8326,1.579;1.5712,2.1499,.5311;1.0867,-1.6445,.9592;-.4936,-1.6033,-1.6593;-.0835,-3.0257,-.7275;-1.5279,-2.5001,1.0633;-2.4473,-2.1124,-.3717;-1.7447,-.4609,1.8923;-3.9943,-1.0683,2.2303;-5.2709,-.4343,1.1686;-4.2869,-1.8056,.6342;-3.3426,-.5644,-1.523;-4.7084,.4452,-1.0361;-3.1597,1.2065,-1.3806;-4.4488,1.8922,1.0759;-3.4166,1.3063,2.3815;-2.4528,2.8107,-.1204;-2.531,3.4411,1.5184;-.2174,2.7229,.9811;-.8819,1.7813,2.3122;-.1727,2.0563,-1.1869;-1.2275,.6051,-1.5527;.5039,.5054,-1.7714;1.8936,-1.1534,-1.9616;2.3445,-2.5231,-.9554;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-780.77276457169626</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1744.47498605985243</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2525.24771720081117</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-4497.82992158515299</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1972.58220438434182</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-1551.96303058466174</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">771.19026601296537</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.01242559583677</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">76.000014521325</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">76.000014521325</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">152.000029042650</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-58.022147287561</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <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>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">273.48</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-780.26270212</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-780.26175791</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02908161</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01601264</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02029611</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06539036</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-780.26175791</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.06539036</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-780.32714828</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.44561629</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <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>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">273.48</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-780.26453574</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-780.26359153</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02783842</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01600753</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02029611</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06414207</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="87">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="87">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="87" units="nonsi:electronvolt">-293.2537 -293.2028 -292.7110 -291.3918 -291.3598 -291.3529 -291.2894 -290.8775 -290.7938 -290.6815 -290.6669 -290.6196 -290.5839 -290.5771 -290.2468 -290.2114 -289.9474 -289.9337 -289.8957 -289.6657 -31.4496 -29.3381 -28.5804 -28.1378 -27.0555 -26.7691 -26.3502 -25.4198 -25.1286 -24.4189 -24.2169 -24.0655 -23.1817 -22.7509 -22.5869 -21.3680 -21.0097 -20.4328 -20.0112 -19.6388 -19.2285 -18.9263 -18.3098 -18.0994 -17.9116 -17.7850 -17.6168 -17.5843 -17.2571 -17.0526 -16.7436 -16.6588 -16.6024 -16.3678 -16.2447 -15.9849 -15.7493 -15.5400 -15.3077 -15.2246 -15.0330 -14.9251 -14.7819 -14.7137 -14.6003 -14.5328 -14.4345 -14.2869 -13.9242 -13.7319 -13.5100 -13.4781 -13.2297 -12.9560 -12.8757 -11.3733 -3.7928 -1.7763 -1.5572 -1.2286 -1.0443 -0.6749 -0.6038 -0.2484 -0.0593 0.1187 0.1688</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.060546 -0.022655 -0.309507 -0.005719 0.012682 0.089227 -0.295344 -0.074178 -0.005763 0.048467 -0.004727 -0.370011 0.019497 -0.015654 0.010528 0.001176 0.036061 -0.225553 -0.018998 0.059743 0.051905 0.072230 0.042726 0.061433 0.038980 0.070116 0.044382 0.070607 0.086814 0.060332 0.072713 0.037797 0.069674 0.057890 0.066106 0.060378 0.049506 0.064282 0.056372 0.050965 0.070824 0.047459 0.060502 0.039545 0.041228 0.072902 0.058865 0.081900 0.126143 0.123039 0.121939 0.045256 0.056466</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="53">-0.050002 -0.024995 -0.065102 -0.046063 -0.024567 -0.021089 0.078886 -0.034467 -0.028710 -0.031832 -0.025621 -0.055879 -0.043200 -0.057185 -0.027274 -0.033841 -0.024150 0.074071 0.052633 -0.017873 0.028059 0.043206 0.036648 0.039568 0.018490 0.042773 0.028707 0.045271 0.061514 0.042967 0.055811 0.027394 0.049810 0.044768 0.039246 0.056787 0.032148 0.040653 0.032293 0.029660 0.047926 0.021686 0.041007 0.031875 0.027795 0.048497 0.037815 0.058313 0.062121 0.073353 0.087248 0.030129 0.042723</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">6.0605 6.0227 6.3095 6.0057 5.9873 5.9108 6.2953 6.0742 6.0058 5.9515 6.0047 6.3700 5.9805 6.0157 5.9895 5.9988 5.9639 6.2256 6.0190 5.9403 0.9481 0.9278 0.9573 0.9386 0.9610 0.9299 0.9556 0.9294 0.9132 0.9397 0.9273 0.9622 0.9303 0.9421 0.9339 0.9396 0.9505 0.9357 0.9436 0.9490 0.9292 0.9525 0.9395 0.9605 0.9588 0.9271 0.9411 0.9181 0.8739 0.8770 0.8781 0.9547 0.9435</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="53">-0.0605 -0.0227 -0.3095 -0.0057 0.0127 0.0892 -0.2953 -0.0742 -0.0058 0.0485 -0.0047 -0.3700 0.0195 -0.0157 0.0105 0.0012 0.0361 -0.2256 -0.0190 0.0597 0.0519 0.0722 0.0427 0.0614 0.0390 0.0701 0.0444 0.0706 0.0868 0.0603 0.0727 0.0378 0.0697 0.0579 0.0661 0.0604 0.0495 0.0643 0.0564 0.0510 0.0708 0.0475 0.0605 0.0395 0.0412 0.0729 0.0589 0.0819 0.1261 0.1230 0.1219 0.0453 0.0565</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">3.9819 3.9760 3.9986 3.8708 3.9902 3.9827 3.7724 3.9737 4.0345 4.0108 3.8499 4.0984 3.9035 3.8819 3.9573 4.0302 4.0090 3.7788 3.8220 3.8565 0.9804 0.9711 0.9836 0.9922 0.9919 0.9908 0.9857 0.9791 0.9865 0.9853 0.9795 0.9873 0.9779 0.9752 0.9873 0.9814 0.9899 0.9898 0.9900 0.9935 0.9919 0.9923 0.9816 0.9837 0.9877 0.9736 0.9809 0.9809 0.9883 1.0299 1.0090 0.9956 0.9887</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">3.9819 3.9760 3.9986 3.8708 3.9902 3.9827 3.7724 3.9737 4.0345 4.0108 3.8499 4.0984 3.9035 3.8819 3.9573 4.0302 4.0090 3.7788 3.8220 3.8565 0.9804 0.9711 0.9836 0.9922 0.9919 0.9908 0.9857 0.9791 0.9865 0.9853 0.9795 0.9873 0.9779 0.9752 0.9873 0.9814 0.9899 0.9898 0.9900 0.9935 0.9919 0.9923 0.9816 0.9837 0.9877 0.9736 0.9809 0.9809 0.9883 1.0299 1.0090 0.9956 0.9887</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="56">2.0288 0.9423 0.9443 0.9778 0.9603 1.0004 1.0247 0.9856 0.9659 0.9619 0.9658 1.0740 0.9357 0.9219 1.0565 0.9029 0.9196 0.9817 1.0670 0.5441 1.0559 1.0389 0.8843 1.1006 0.9252 0.9278 1.0231 0.9258 0.9392 0.9638 1.0069 0.8780 1.0406 1.0168 1.0093 0.9644 0.9601 0.9611 0.9570 0.9546 0.9534 1.0741 0.9412 0.9389 1.0685 0.9424 0.9313 1.0596 0.9238 0.9117 0.5362 0.9486 0.8990 0.8639 0.9335 0.9304</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="56">0 1 0 20 0 21 1 2 1 22 2 3 2 4 2 19 3 23 3 24 3 25 4 5 4 26 4 27 5 6 5 28 5 29 6 7 6 17 6 18 7 8 7 19 7 30 8 9 8 31 8 32 9 10 9 33 9 34 10 11 10 17 10 35 11 12 11 13 11 14 12 36 12 37 12 38 13 39 13 40 13 41 14 15 14 42 14 43 15 16 15 44 15 45 16 17 16 46 16 47 17 18 18 48 18 49 18 50 19 51 19 52</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-780.774919771390</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-5.729791719 5.237073110 -0.492718609 0.532036193 0.038605321 0.570641514 -0.512393479 0.620455773 0.108062294</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.761630373</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.935910558</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <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>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">273.48</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-780.77491977</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.49078808</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.01676567</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalrotcorrection" units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermaltrasncorrection" units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermaltotal" units="nonsi:hartree">-780.26453348</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01959821</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.49078808</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.51038629</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-780.26453348</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-780.26358927</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02779461</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01600734</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02029611</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.06409807</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
