<?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">5.0.3</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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C N C C C C C O C C C C C C C C C C O 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 H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="57">1 1 1 2 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-4.997685"
                        y3="2.496879"
                        z3="-1.749097"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-4.11583"
                        y3="2.047148"
                        z3="-0.575868"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.910634"
                        y3="0.534737"
                        z3="-0.609653"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-2.889889"
                        y3="0.039562"
                        z3="0.396244"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.198658"
                        y3="0.38668"
                        z3="1.84048"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.490559"
                        y3="-0.232799"
                        z3="2.352575"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.557864"
                        y3="-1.420438"
                        z3="0.196175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.556789"
                        y3="-1.551984"
                        z3="-0.971731"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.624081"
                        y3="-2.754842"
                        z3="-0.778722"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.359263"
                        y3="-2.212935"
                        z3="0.093821"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.614889"
                        y3="-0.877908"
                        z3="-0.336718"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.699081"
                        y3="-0.806953"
                        z3="-1.405106"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.063881"
                        y3="-1.183411"
                        z3="-0.806093"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.495384"
                        y3="-0.34031"
                        z3="0.420383"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.338355"
                        y3="-0.343436"
                        z3="1.454093"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.94711"
                        y3="-0.019773"
                        z3="0.871886"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.15467"
                        y3="1.062918"
                        z3="0.143992"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.154835"
                        y3="2.197831"
                        z3="-0.162915"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.959116"
                        y3="1.470194"
                        z3="1.400733"/>
                  <atom elementType="C"
                        id="a20"
                        x3="5.146929"
                        y3="0.958508"
                        z3="-1.03301"/>
                  <atom elementType="O"
                        id="a21"
                        x3="-0.665395"
                        y3="-0.436613"
                        z3="-0.919688"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.156934"
                        y3="3.577304"
                        z3="-1.712735"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-5.980298"
                        y3="2.014276"
                        z3="-1.716164"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.532774"
                        y3="2.25888"
                        z3="-2.711436"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.585697"
                        y3="2.347623"
                        z3="0.366667"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.141549"
                        y3="2.550581"
                        z3="-0.629813"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.535766"
                        y3="0.229095"
                        z3="-1.589319"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.840343"
                        y3="-0.006121"
                        z3="-0.41925"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.22374"
                        y3="1.475878"
                        z3="1.901647"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.335035"
                        y3="0.042243"
                        z3="2.415134"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.370043"
                        y3="0.15263"
                        z3="1.83036"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.600839"
                        y3="0.022187"
                        z3="3.409835"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.482757"
                        y3="-1.323698"
                        z3="2.276693"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.479409"
                        y3="-1.980082"
                        z3="0.027432"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.08185"
                        y3="-1.768025"
                        z3="1.115669"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.061329"
                        y3="-1.553978"
                        z3="-1.941996"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.196472"
                        y3="-3.075051"
                        z3="-1.736296"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.08792"
                        y3="-3.612785"
                        z3="-0.285878"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.701484"
                        y3="0.206731"
                        z3="-1.815374"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.44235"
                        y3="-1.480734"
                        z3="-2.229686"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.823287"
                        y3="-1.15882"
                        z3="-1.589837"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.000233"
                        y3="-2.228702"
                        z3="-0.47922"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.30644"
                        y3="-0.917891"
                        z3="0.883108"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.544816"
                        y3="0.347939"
                        z3="2.276116"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.283854"
                        y3="-1.343609"
                        z3="1.899674"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.885375"
                        y3="1.02348"
                        z3="0.553022"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.176211"
                        y3="-0.185853"
                        z3="1.635744"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.507162"
                        y3="2.411268"
                        z3="0.693778"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.525998"
                        y3="1.978241"
                        z3="-1.031047"/>
                  <atom elementType="H"
                        id="a50"
                        x3="3.701213"
                        y3="3.120562"
                        z3="-0.386302"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.325364"
                        y3="1.550408"
                        z3="2.290093"/>
                  <atom elementType="H"
                        id="a52"
                        x3="5.435047"
                        y3="2.445306"
                        z3="1.251866"/>
                  <atom elementType="H"
                        id="a53"
                        x3="5.750279"
                        y3="0.743482"
                        z3="1.616327"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.636361"
                        y3="0.830364"
                        z3="-1.993114"/>
                  <atom elementType="H"
                        id="a55"
                        x3="5.839142"
                        y3="0.119119"
                        z3="-0.899943"/>
                  <atom elementType="H"
                        id="a56"
                        x3="5.745299"
                        y3="1.87284"
                        z3="-1.103967"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-1.991775"
                        y3="0.496119"
                        z3="0.153013"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a24" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a57" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a33" order="S"/>
                  <bond atomRefs2="a6 a32" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a7 a34" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a37" order="S"/>
                  <bond atomRefs2="a9 a38" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a45" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a50" order="S"/>
                  <bond atomRefs2="a18 a48" order="S"/>
                  <bond atomRefs2="a18 a49" order="S"/>
                  <bond atomRefs2="a19 a53" order="S"/>
                  <bond atomRefs2="a19 a52" order="S"/>
                  <bond atomRefs2="a19 a51" order="S"/>
                  <bond atomRefs2="a20 a55" order="S"/>
                  <bond atomRefs2="a20 a56" order="S"/>
                  <bond atomRefs2="a20 a54" order="S"/>
               </bondArray>
               <formula concise="C18H36NO2">
                  <atomArray count="18 36 1 2" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.19809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H36NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16,19H,6-14H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,18,19,20,2,5,13,15,12,16,3,7,9,14,8,17,11,4,10,21/E:(3,4,5)(8,9)(10,11)/CRV:19.4/rA:57CCCN4CCCCCOCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s17;s17;s8s11;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">1425</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">Spiroxamine_0a_OptFreq</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">166</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1155</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1929.2738244503 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">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">20</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">16</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 I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</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">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</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">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">125</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 cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.734e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.240 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.112 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.356 sec</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">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</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">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</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">1425</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">Spiroxamine_0a_OptFreq</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">166</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1155</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1939.0248715862 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">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">16</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 I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</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">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</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">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">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>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">125</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 cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.521e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.227 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.118 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.349 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-4.997685"
                                 y3="2.496879"
                                 z3="-1.749097">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-4.11583"
                                 y3="2.047148"
                                 z3="-0.575868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.910634"
                                 y3="0.534737"
                                 z3="-0.609653">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.889889"
                                 y3="0.039562"
                                 z3="0.396244">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.198658"
                                 y3="0.38668"
                                 z3="1.84048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.490559"
                                 y3="-0.232799"
                                 z3="2.352575">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.557864"
                                 y3="-1.420438"
                                 z3="0.196175">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.556789"
                                 y3="-1.551984"
                                 z3="-0.971731">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.624081"
                                 y3="-2.754842"
                                 z3="-0.778722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.359263"
                                 y3="-2.212935"
                                 z3="0.093821">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.614889"
                                 y3="-0.877908"
                                 z3="-0.336718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.699081"
                                 y3="-0.806953"
                                 z3="-1.405106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.063881"
                                 y3="-1.183411"
                                 z3="-0.806093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.495384"
                                 y3="-0.34031"
                                 z3="0.420383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.338355"
                                 y3="-0.343436"
                                 z3="1.454093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.94711"
                                 y3="-0.019773"
                                 z3="0.871886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.15467"
                                 y3="1.062918"
                                 z3="0.143992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.154835"
                                 y3="2.197831"
                                 z3="-0.162915">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.959116"
                                 y3="1.470194"
                                 z3="1.400733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.146929"
                                 y3="0.958508"
                                 z3="-1.03301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a21"
                                 x3="-0.665395"
                                 y3="-0.436613"
                                 z3="-0.919688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.156934"
                                 y3="3.577304"
                                 z3="-1.712735">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.980298"
                                 y3="2.014276"
                                 z3="-1.716164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.532774"
                                 y3="2.25888"
                                 z3="-2.711436">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.585697"
                                 y3="2.347623"
                                 z3="0.366667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.141549"
                                 y3="2.550581"
                                 z3="-0.629813">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.535766"
                                 y3="0.229095"
                                 z3="-1.589319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.840343"
                                 y3="-0.006121"
                                 z3="-0.41925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.22374"
                                 y3="1.475878"
                                 z3="1.901647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.335035"
                                 y3="0.042243"
                                 z3="2.415134">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.370043"
                                 y3="0.15263"
                                 z3="1.83036">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.600839"
                                 y3="0.022187"
                                 z3="3.409835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.482757"
                                 y3="-1.323698"
                                 z3="2.276693">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.479409"
                                 y3="-1.980082"
                                 z3="0.027432">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.08185"
                                 y3="-1.768025"
                                 z3="1.115669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.061329"
                                 y3="-1.553978"
                                 z3="-1.941996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.196472"
                                 y3="-3.075051"
                                 z3="-1.736296">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.08792"
                                 y3="-3.612785"
                                 z3="-0.285878">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.701484"
                                 y3="0.206731"
                                 z3="-1.815374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.44235"
                                 y3="-1.480734"
                                 z3="-2.229686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.823287"
                                 y3="-1.15882"
                                 z3="-1.589837">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.000233"
                                 y3="-2.228702"
                                 z3="-0.47922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.30644"
                                 y3="-0.917891"
                                 z3="0.883108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.544816"
                                 y3="0.347939"
                                 z3="2.276116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.283854"
                                 y3="-1.343609"
                                 z3="1.899674">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.885375"
                                 y3="1.02348"
                                 z3="0.553022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.176211"
                                 y3="-0.185853"
                                 z3="1.635744">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.507162"
                                 y3="2.411268"
                                 z3="0.693778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.525998"
                                 y3="1.978241"
                                 z3="-1.031047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="3.701213"
                                 y3="3.120562"
                                 z3="-0.386302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.325364"
                                 y3="1.550408"
                                 z3="2.290093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="5.435047"
                                 y3="2.445306"
                                 z3="1.251866">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="5.750279"
                                 y3="0.743482"
                                 z3="1.616327">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.636361"
                                 y3="0.830364"
                                 z3="-1.993114">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="5.839142"
                                 y3="0.119119"
                                 z3="-0.899943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="5.745299"
                                 y3="1.87284"
                                 z3="-1.103967">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-1.991775"
                                 y3="0.496119"
                                 z3="0.153013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a24" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a57" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a33" order="S"/>
                           <bond atomRefs2="a6 a32" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a7 a34" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a37" order="S"/>
                           <bond atomRefs2="a9 a38" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a45" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a18 a50" order="S"/>
                           <bond atomRefs2="a18 a48" order="S"/>
                           <bond atomRefs2="a18 a49" order="S"/>
                           <bond atomRefs2="a19 a53" order="S"/>
                           <bond atomRefs2="a19 a52" order="S"/>
                           <bond atomRefs2="a19 a51" order="S"/>
                           <bond atomRefs2="a20 a55" order="S"/>
                           <bond atomRefs2="a20 a56" order="S"/>
                           <bond atomRefs2="a20 a54" order="S"/>
                        </bondArray>
                        <formula concise="C18H36NO2">
                           <atomArray count="18 36 1 2" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.19809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H36NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16,19H,6-14H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,18,19,20,2,5,13,15,12,16,3,7,9,14,8,17,11,4,10,21/E:(3,4,5)(8,9)(10,11)/CRV:19.4/rA:57CCCN4CCCCCOCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s17;s17;s8s11;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <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="9">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3200</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </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="-4.953935"
                              y3="2.474818"
                              z3="-1.74873"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.092273"
                              y3="2.028515"
                              z3="-0.570241"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.885063"
                              y3="0.524317"
                              z3="-0.605633"/>
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                              id="a4"
                              x3="-2.885869"
                              y3="0.039397"
                              z3="0.404649"/>
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                              id="a5"
                              x3="-3.218787"
                              y3="0.377552"
                              z3="1.830432"/>
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                              id="a6"
                              x3="-4.511213"
                              y3="-0.247553"
                              z3="2.312039"/>
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                              id="a7"
                              x3="-2.549044"
                              y3="-1.404829"
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                              x3="-1.54228"
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                              y3="-2.717145"
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                              x3="1.680897"
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                              z3="-1.38563"/>
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                              x3="3.486388"
                              y3="-0.338393"
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                              x3="2.349198"
                              y3="-0.338483"
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                              y3="-0.007743"
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                              id="a42"
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                              id="a44"
                              x3="2.568784"
                              y3="0.348237"
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                              y3="-1.335516"
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                              x3="2.510944"
                              y3="2.397631"
                              z3="0.70818"/>
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                              id="a50"
                              x3="3.690705"
                              y3="3.103598"
                              z3="-0.380095"/>
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                              id="a51"
                              x3="4.33565"
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                              z3="2.267042"/>
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                              id="a52"
                              x3="5.43195"
                              y3="2.418923"
                              z3="1.221441"/>
                        <atom elementType="H"
                              id="a53"
                              x3="5.743279"
                              y3="0.719898"
                              z3="1.57341"/>
                        <atom elementType="H"
                              id="a54"
                              x3="4.584724"
                              y3="0.822049"
                              z3="-2.00044"/>
                        <atom elementType="H"
                              id="a55"
                              x3="5.796358"
                              y3="0.107463"
                              z3="-0.929123"/>
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                              id="a56"
                              x3="5.706369"
                              y3="1.855799"
                              z3="-1.128054"/>
                        <atom elementType="H"
                              id="a57"
                              x3="-1.992533"
                              y3="0.497638"
                              z3="0.177006"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a24" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a26" order="S"/>
                        <bond atomRefs2="a2 a25" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a28" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a57" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a30" order="S"/>
                        <bond atomRefs2="a5 a29" order="S"/>
                        <bond atomRefs2="a6 a33" order="S"/>
                        <bond atomRefs2="a6 a31" order="S"/>
                        <bond atomRefs2="a6 a32" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a35" order="S"/>
                        <bond atomRefs2="a7 a34" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a36" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a37" order="S"/>
                        <bond atomRefs2="a9 a38" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a12 a39" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a42" order="S"/>
                        <bond atomRefs2="a13 a41" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a43" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a45" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
                        <bond atomRefs2="a16 a47" order="S"/>
                        <bond atomRefs2="a16 a46" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a18 a48" order="S"/>
                        <bond atomRefs2="a18 a50" order="S"/>
                        <bond atomRefs2="a18 a49" order="S"/>
                        <bond atomRefs2="a19 a53" order="S"/>
                        <bond atomRefs2="a19 a51" order="S"/>
                        <bond atomRefs2="a19 a52" order="S"/>
                        <bond atomRefs2="a20 a55" order="S"/>
                        <bond atomRefs2="a20 a54" order="S"/>
                        <bond atomRefs2="a20 a56" order="S"/>
                     </bondArray>
                     <formula concise="C18H36NO2">
                        <atomArray count="18 36 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">262.19809999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C18H36NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16,19H,6-14H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,18,19,20,2,5,13,15,12,16,3,7,9,14,8,17,11,4,10,21/E:(3,4,5)(8,9)(10,11)/CRV:19.4/rA:57CCCN4CCCCCOCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s17;s17;s8s11;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              x3="-4.107462"
                              y3="2.024775"
                              z3="-0.575541"/>
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                              x3="-3.892305"
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                              z3="-0.606129"/>
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                              x3="-3.259158"
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                              x3="-5.926652"
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                        <bond atomRefs2="a2 a25" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a28" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a57" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a30" order="S"/>
                        <bond atomRefs2="a5 a29" order="S"/>
                        <bond atomRefs2="a6 a33" order="S"/>
                        <bond atomRefs2="a6 a31" order="S"/>
                        <bond atomRefs2="a6 a32" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a35" order="S"/>
                        <bond atomRefs2="a7 a34" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a36" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a37" order="S"/>
                        <bond atomRefs2="a9 a38" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a12 a39" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a42" order="S"/>
                        <bond atomRefs2="a13 a41" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a43" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a45" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
                        <bond atomRefs2="a16 a47" order="S"/>
                        <bond atomRefs2="a16 a46" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a18 a50" order="S"/>
                        <bond atomRefs2="a18 a48" order="S"/>
                        <bond atomRefs2="a18 a49" order="S"/>
                        <bond atomRefs2="a19 a53" order="S"/>
                        <bond atomRefs2="a19 a51" order="S"/>
                        <bond atomRefs2="a19 a52" order="S"/>
                        <bond atomRefs2="a20 a55" order="S"/>
                        <bond atomRefs2="a20 a54" order="S"/>
                        <bond atomRefs2="a20 a56" order="S"/>
                     </bondArray>
                     <formula concise="C18H36NO2">
                        <atomArray count="18 36 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">262.19809999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C18H36NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16,19H,6-14H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,18,19,20,2,5,13,15,12,16,3,7,9,14,8,17,11,4,10,21/E:(3,4,5)(8,9)(10,11)/CRV:19.4/rA:57CCCN4CCCCCOCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s17;s17;s8s11;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-4.907288"
                              y3="2.485025"
                              z3="-1.774187"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.084808"
                              y3="2.031735"
                              z3="-0.573792"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.878749"
                              y3="0.528765"
                              z3="-0.605796"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-2.909653"
                              y3="0.036498"
                              z3="0.425491"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.28165"
                              y3="0.357236"
                              z3="1.842422"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-4.582975"
                              y3="-0.27195"
                              z3="2.289027"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.560778"
                              y3="-1.401755"
                              z3="0.223297"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.535488"
                              y3="-1.511937"
                              z3="-0.912299"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.614212"
                              y3="-2.711175"
                              z3="-0.723081"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.362547"
                              y3="-2.181847"
                              z3="0.139657"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.618286"
                              y3="-0.859976"
                              z3="-0.28148"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.67367"
                              y3="-0.787769"
                              z3="-1.369272"/>
                        <atom elementType="C"
                              id="a13"
                              x3="3.044203"
                              y3="-1.165636"
                              z3="-0.814008"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.503534"
                              y3="-0.338509"
                              z3="0.397921"/>
                        <atom elementType="C"
                              id="a15"
                              x3="2.384073"
                              y3="-0.345079"
                              z3="1.454278"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.989084"
                              y3="-0.014568"
                              z3="0.916114"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.147907"
                              y3="1.056155"
                              z3="0.114871"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.147597"
                              y3="2.189041"
                              z3="-0.142317"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.988468"
                              y3="1.444487"
                              z3="1.339181"/>
                        <atom elementType="C"
                              id="a20"
                              x3="5.092887"
                              y3="0.964748"
                              z3="-1.087537"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-0.65603"
                              y3="-0.410146"
                              z3="-0.822941"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-5.067888"
                              y3="3.560679"
                              z3="-1.741734"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.88635"
                              y3="2.004489"
                              z3="-1.787983"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-4.402006"
                              y3="2.251716"
                              z3="-2.711931"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.592823"
                              y3="2.328013"
                              z3="0.345508"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.112552"
                              y3="2.533224"
                              z3="-0.58207"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.467243"
                              y3="0.231337"
                              z3="-1.569837"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.812946"
                              y3="-0.012422"
                              z3="-0.460241"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.317023"
                              y3="1.44171"
                              z3="1.920394"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.446396"
                              y3="0.011315"
                              z3="2.450598"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-5.439762"
                              y3="0.113085"
                              z3="1.737804"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-4.739384"
                              y3="-0.031546"
                              z3="3.339085"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-4.567094"
                              y3="-1.358037"
                              z3="2.202941"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.466441"
                              y3="-1.969939"
                              z3="0.020657"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.109567"
                              y3="-1.755623"
                              z3="1.149911"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.017426"
                              y3="-1.501729"
                              z3="-1.890457"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.189544"
                              y3="-3.030526"
                              z3="-1.677821"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.083786"
                              y3="-3.565616"
                              z3="-0.238515"/>
                        <atom elementType="H"
                              id="a39"
                              x3="1.668177"
                              y3="0.224406"
                              z3="-1.774885"/>
                        <atom elementType="H"
                              id="a40"
                              x3="1.399667"
                              y3="-1.452832"
                              z3="-2.190496"/>
                        <atom elementType="H"
                              id="a41"
                              x3="3.781416"
                              y3="-1.130911"
                              z3="-1.613188"/>
                        <atom elementType="H"
                              id="a42"
                              x3="2.995187"
                              y3="-2.210774"
                              z3="-0.497546"/>
                        <atom elementType="H"
                              id="a43"
                              x3="4.323841"
                              y3="-0.916365"
                              z3="0.834154"/>
                        <atom elementType="H"
                              id="a44"
                              x3="2.61612"
                              y3="0.337895"
                              z3="2.271765"/>
                        <atom elementType="H"
                              id="a45"
                              x3="2.341314"
                              y3="-1.342963"
                              z3="1.896609"/>
                        <atom elementType="H"
                              id="a46"
                              x3="0.925328"
                              y3="1.028577"
                              z3="0.607373"/>
                        <atom elementType="H"
                              id="a47"
                              x3="0.243764"
                              y3="-0.179156"
                              z3="1.700034"/>
                        <atom elementType="H"
                              id="a48"
                              x3="2.532567"
                              y3="2.395419"
                              z3="0.735112"/>
                        <atom elementType="H"
                              id="a49"
                              x3="2.49055"
                              y3="1.986599"
                              z3="-0.989202"/>
                        <atom elementType="H"
                              id="a50"
                              x3="3.68898"
                              y3="3.108214"
                              z3="-0.371796"/>
                        <atom elementType="H"
                              id="a51"
                              x3="4.387917"
                              y3="1.513687"
                              z3="2.247467"/>
                        <atom elementType="H"
                              id="a52"
                              x3="5.458366"
                              y3="2.417313"
                              z3="1.187188"/>
                        <atom elementType="H"
                              id="a53"
                              x3="5.782134"
                              y3="0.716851"
                              z3="1.517547"/>
                        <atom elementType="H"
                              id="a54"
                              x3="4.552767"
                              y3="0.848293"
                              z3="-2.028314"/>
                        <atom elementType="H"
                              id="a55"
                              x3="5.786662"
                              y3="0.127205"
                              z3="-0.988437"/>
                        <atom elementType="H"
                              id="a56"
                              x3="5.686898"
                              y3="1.876176"
                              z3="-1.167023"/>
                        <atom elementType="H"
                              id="a57"
                              x3="-2.012538"
                              y3="0.503156"
                              z3="0.228361"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a24" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a26" order="S"/>
                        <bond atomRefs2="a2 a25" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a28" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a57" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a30" order="S"/>
                        <bond atomRefs2="a5 a29" order="S"/>
                        <bond atomRefs2="a6 a33" order="S"/>
                        <bond atomRefs2="a6 a31" order="S"/>
                        <bond atomRefs2="a6 a32" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a35" order="S"/>
                        <bond atomRefs2="a7 a34" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a36" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a37" order="S"/>
                        <bond atomRefs2="a9 a38" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a12 a39" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a42" order="S"/>
                        <bond atomRefs2="a13 a41" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a43" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a45" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
                        <bond atomRefs2="a16 a47" order="S"/>
                        <bond atomRefs2="a16 a46" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a18 a48" order="S"/>
                        <bond atomRefs2="a18 a50" order="S"/>
                        <bond atomRefs2="a18 a49" order="S"/>
                        <bond atomRefs2="a19 a53" order="S"/>
                        <bond atomRefs2="a19 a51" order="S"/>
                        <bond atomRefs2="a19 a52" order="S"/>
                        <bond atomRefs2="a20 a55" order="S"/>
                        <bond atomRefs2="a20 a54" order="S"/>
                        <bond atomRefs2="a20 a56" order="S"/>
                     </bondArray>
                     <formula concise="C18H36NO2">
                        <atomArray count="18 36 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">262.19809999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C18H36NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16,19H,6-14H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,18,19,20,2,5,13,15,12,16,3,7,9,14,8,17,11,4,10,21/E:(3,4,5)(8,9)(10,11)/CRV:19.4/rA:57CCCN4CCCCCOCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s17;s17;s8s11;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-4.88094"
                              y3="2.495665"
                              z3="-1.77671"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.071631"
                              y3="2.033168"
                              z3="-0.570723"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.872931"
                              y3="0.529008"
                              z3="-0.606543"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-2.915158"
                              y3="0.02926"
                              z3="0.43165"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.300884"
                              y3="0.345292"
                              z3="1.846125"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-4.608104"
                              y3="-0.282944"
                              z3="2.277294"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.567325"
                              y3="-1.408785"
                              z3="0.227031"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.536264"
                              y3="-1.515686"
                              z3="-0.903485"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.613088"
                              y3="-2.714734"
                              z3="-0.711621"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.363836"
                              y3="-2.18343"
                              z3="0.149702"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.616394"
                              y3="-0.860693"
                              z3="-0.271527"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.668094"
                              y3="-0.786562"
                              z3="-1.363571"/>
                        <atom elementType="C"
                              id="a13"
                              x3="3.041758"
                              y3="-1.162223"
                              z3="-0.814323"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.505404"
                              y3="-0.333995"
                              z3="0.395703"/>
                        <atom elementType="C"
                              id="a15"
                              x3="2.38985"
                              y3="-0.341342"
                              z3="1.457078"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.99126"
                              y3="-0.014885"
                              z3="0.924926"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.149214"
                              y3="1.060716"
                              z3="0.108176"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.149277"
                              y3="2.196024"
                              z3="-0.142463"/>
                        <atom elementType="C"
                              id="a19"
                              x3="4.999525"
                              y3="1.447942"
                              z3="1.32658"/>
                        <atom elementType="C"
                              id="a20"
                              x3="5.085486"
                              y3="0.967379"
                              z3="-1.10124"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-0.660452"
                              y3="-0.411715"
                              z3="-0.806767"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-5.03626"
                              y3="3.572125"
                              z3="-1.741771"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.862637"
                              y3="2.02058"
                              z3="-1.801543"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-4.368644"
                              y3="2.263333"
                              z3="-2.711094"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.585743"
                              y3="2.329066"
                              z3="0.345575"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.096517"
                              y3="2.529564"
                              z3="-0.568235"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.455287"
                              y3="0.233128"
                              z3="-1.568566"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.811272"
                              y3="-0.008054"
                              z3="-0.471363"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.335268"
                              y3="1.429691"
                              z3="1.928472"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.472785"
                              y3="-0.004236"
                              z3="2.46221"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-5.458941"
                              y3="0.105377"
                              z3="1.718859"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-4.774757"
                              y3="-0.045545"
                              z3="3.326632"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-4.593923"
                              y3="-1.368984"
                              z3="2.188259"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.471974"
                              y3="-1.976614"
                              z3="0.018118"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.121058"
                              y3="-1.765585"
                              z3="1.1551"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.013885"
                              y3="-1.506216"
                              z3="-1.883963"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.189479"
                              y3="-3.036812"
                              z3="-1.666137"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.082636"
                              y3="-3.56865"
                              z3="-0.225783"/>
                        <atom elementType="H"
                              id="a39"
                              x3="1.659122"
                              y3="0.225703"
                              z3="-1.76921"/>
                        <atom elementType="H"
                              id="a40"
                              x3="1.392184"
                              y3="-1.4516"
                              z3="-2.184505"/>
                        <atom elementType="H"
                              id="a41"
                              x3="3.775649"
                              y3="-1.126537"
                              z3="-1.61691"/>
                        <atom elementType="H"
                              id="a42"
                              x3="2.996466"
                              y3="-2.20769"
                              z3="-0.497796"/>
                        <atom elementType="H"
                              id="a43"
                              x3="4.328075"
                              y3="-0.911088"
                              z3="0.828732"/>
                        <atom elementType="H"
                              id="a44"
                              x3="2.623998"
                              y3="0.342577"
                              z3="2.273397"/>
                        <atom elementType="H"
                              id="a45"
                              x3="2.351509"
                              y3="-1.338791"
                              z3="1.901169"/>
                        <atom elementType="H"
                              id="a46"
                              x3="0.923035"
                              y3="1.028058"
                              z3="0.616674"/>
                        <atom elementType="H"
                              id="a47"
                              x3="0.249475"
                              y3="-0.181112"
                              z3="1.712028"/>
                        <atom elementType="H"
                              id="a48"
                              x3="2.541426"
                              y3="2.405342"
                              z3="0.73934"/>
                        <atom elementType="H"
                              id="a49"
                              x3="2.485042"
                              y3="1.99513"
                              z3="-0.984184"/>
                        <atom elementType="H"
                              id="a50"
                              x3="3.691269"
                              y3="3.113784"
                              z3="-0.377013"/>
                        <atom elementType="H"
                              id="a51"
                              x3="4.40614"
                              y3="1.51767"
                              z3="2.239695"/>
                        <atom elementType="H"
                              id="a52"
                              x3="5.469519"
                              y3="2.420374"
                              z3="1.171546"/>
                        <atom elementType="H"
                              id="a53"
                              x3="5.793855"
                              y3="0.719363"
                              z3="1.498935"/>
                        <atom elementType="H"
                              id="a54"
                              x3="4.538698"
                              y3="0.850734"
                              z3="-2.038359"/>
                        <atom elementType="H"
                              id="a55"
                              x3="5.779377"
                              y3="0.129201"
                              z3="-1.006835"/>
                        <atom elementType="H"
                              id="a56"
                              x3="5.680013"
                              y3="1.878161"
                              z3="-1.18583"/>
                        <atom elementType="H"
                              id="a57"
                              x3="-2.015596"
                              y3="0.495354"
                              z3="0.245648"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a24" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a26" order="S"/>
                        <bond atomRefs2="a2 a25" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a28" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a57" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a30" order="S"/>
                        <bond atomRefs2="a5 a29" order="S"/>
                        <bond atomRefs2="a6 a33" order="S"/>
                        <bond atomRefs2="a6 a31" order="S"/>
                        <bond atomRefs2="a6 a32" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a35" order="S"/>
                        <bond atomRefs2="a7 a34" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a36" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a37" order="S"/>
                        <bond atomRefs2="a9 a38" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a12 a39" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a42" order="S"/>
                        <bond atomRefs2="a13 a41" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a43" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a45" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
                        <bond atomRefs2="a16 a47" order="S"/>
                        <bond atomRefs2="a16 a46" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a18 a50" order="S"/>
                        <bond atomRefs2="a18 a48" order="S"/>
                        <bond atomRefs2="a18 a49" order="S"/>
                        <bond atomRefs2="a19 a53" order="S"/>
                        <bond atomRefs2="a19 a51" order="S"/>
                        <bond atomRefs2="a19 a52" order="S"/>
                        <bond atomRefs2="a20 a55" order="S"/>
                        <bond atomRefs2="a20 a54" order="S"/>
                        <bond atomRefs2="a20 a56" order="S"/>
                     </bondArray>
                     <formula concise="C18H36NO2">
                        <atomArray count="18 36 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">262.19809999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C18H36NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16,19H,6-14H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,18,19,20,2,5,13,15,12,16,3,7,9,14,8,17,11,4,10,21/E:(3,4,5)(8,9)(10,11)/CRV:19.4/rA:57CCCN4CCCCCOCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s17;s17;s8s11;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-4.868016"
                              y3="2.50353"
                              z3="-1.776998"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.068452"
                              y3="2.035025"
                              z3="-0.566639"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.872103"
                              y3="0.530381"
                              z3="-0.606792"/>
                        <atom elementType="N"
                              id="a4"
                              x3="-2.922192"
                              y3="0.02656"
                              z3="0.436897"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.320143"
                              y3="0.336867"
                              z3="1.849644"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-4.630208"
                              y3="-0.295035"
                              z3="2.267403"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.571521"
                              y3="-1.410412"
                              z3="0.22977"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.534776"
                              y3="-1.513777"
                              z3="-0.896843"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.610805"
                              y3="-2.713101"
                              z3="-0.702748"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.366018"
                              y3="-2.181481"
                              z3="0.158822"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.618408"
                              y3="-0.858726"
                              z3="-0.263748"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.666607"
                              y3="-0.786599"
                              z3="-1.359489"/>
                        <atom elementType="C"
                              id="a13"
                              x3="3.041757"
                              y3="-1.163117"
                              z3="-0.814169"/>
                        <atom elementType="C"
                              id="a14"
                              x3="3.510199"
                              y3="-0.332952"
                              z3="0.393261"/>
                        <atom elementType="C"
                              id="a15"
                              x3="2.398201"
                              y3="-0.338623"
                              z3="1.458777"/>
                        <atom elementType="C"
                              id="a16"
                              x3="0.997605"
                              y3="-0.01255"
                              z3="0.931198"/>
                        <atom elementType="C"
                              id="a17"
                              x3="4.153045"
                              y3="1.061701"
                              z3="0.101618"/>
                        <atom elementType="C"
                              id="a18"
                              x3="3.152275"
                              y3="2.196962"
                              z3="-0.14732"/>
                        <atom elementType="C"
                              id="a19"
                              x3="5.006549"
                              y3="1.450239"
                              z3="1.317458"/>
                        <atom elementType="C"
                              id="a20"
                              x3="5.086269"
                              y3="0.967384"
                              z3="-1.110354"/>
                        <atom elementType="O"
                              id="a21"
                              x3="-0.660257"
                              y3="-0.408491"
                              z3="-0.793989"/>
                        <atom elementType="H"
                              id="a22"
                              x3="-5.021776"
                              y3="3.580139"
                              z3="-1.739148"/>
                        <atom elementType="H"
                              id="a23"
                              x3="-5.850394"
                              y3="2.030373"
                              z3="-1.811196"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-4.34922"
                              y3="2.273923"
                              z3="-2.708492"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-4.588428"
                              y3="2.32858"
                              z3="0.347107"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-3.092419"
                              y3="2.529536"
                              z3="-0.555001"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-3.44824"
                              y3="0.237269"
                              z3="-1.56691"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.812134"
                              y3="-0.005794"
                              z3="-0.480071"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-3.357074"
                              y3="1.420878"
                              z3="1.935665"/>
                        <atom elementType="H"
                              id="a30"
                              x3="-2.496776"
                              y3="-0.01356"
                              z3="2.471541"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-5.476991"
                              y3="0.093588"
                              z3="1.703014"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-4.80619"
                              y3="-0.061179"
                              z3="3.316078"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-4.613717"
                              y3="-1.380801"
                              z3="2.175221"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-3.474589"
                              y3="-1.978898"
                              z3="0.016041"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-2.129014"
                              y3="-1.768497"
                              z3="1.159207"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.008029"
                              y3="-1.504777"
                              z3="-1.879364"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.187492"
                              y3="-3.037424"
                              z3="-1.656619"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.081297"
                              y3="-3.566055"
                              z3="-0.216124"/>
                        <atom elementType="H"
                              id="a39"
                              x3="1.657146"
                              y3="0.225306"
                              z3="-1.765931"/>
                        <atom elementType="H"
                              id="a40"
                              x3="1.387339"
                              y3="-1.451974"
                              z3="-2.17911"/>
                        <atom elementType="H"
                              id="a41"
                              x3="3.772922"
                              y3="-1.129812"
                              z3="-1.619309"/>
                        <atom elementType="H"
                              id="a42"
                              x3="2.996546"
                              y3="-2.208025"
                              z3="-0.495773"/>
                        <atom elementType="H"
                              id="a43"
                              x3="4.334372"
                              y3="-0.90929"
                              z3="0.824317"/>
                        <atom elementType="H"
                              id="a44"
                              x3="2.635292"
                              y3="0.346169"
                              z3="2.27359"/>
                        <atom elementType="H"
                              id="a45"
                              x3="2.361431"
                              y3="-1.335464"
                              z3="1.904386"/>
                        <atom elementType="H"
                              id="a46"
                              x3="0.928163"
                              y3="1.03021"
                              z3="0.622405"/>
                        <atom elementType="H"
                              id="a47"
                              x3="0.258021"
                              y3="-0.178169"
                              z3="1.720496"/>
                        <atom elementType="H"
                              id="a48"
                              x3="2.54677"
                              y3="2.407285"
                              z3="0.735914"/>
                        <atom elementType="H"
                              id="a49"
                              x3="2.485669"
                              y3="1.995446"
                              z3="-0.986922"/>
                        <atom elementType="H"
                              id="a50"
                              x3="3.693622"
                              y3="3.114524"
                              z3="-0.384333"/>
                        <atom elementType="H"
                              id="a51"
                              x3="4.415722"
                              y3="1.51991"
                              z3="2.232297"/>
                        <atom elementType="H"
                              id="a52"
                              x3="5.475379"
                              y3="2.422986"
                              z3="1.160695"/>
                        <atom elementType="H"
                              id="a53"
                              x3="5.801936"
                              y3="0.722344"
                              z3="1.487923"/>
                        <atom elementType="H"
                              id="a54"
                              x3="4.537257"
                              y3="0.849707"
                              z3="-2.046027"/>
                        <atom elementType="H"
                              id="a55"
                              x3="5.780785"
                              y3="0.129574"
                              z3="-1.017077"/>
                        <atom elementType="H"
                              id="a56"
                              x3="5.680328"
                              y3="1.878286"
                              z3="-1.197419"/>
                        <atom elementType="H"
                              id="a57"
                              x3="-2.02187"
                              y3="0.494162"
                              z3="0.259754"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a24" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a26" order="S"/>
                        <bond atomRefs2="a2 a25" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a28" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a57" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a30" order="S"/>
                        <bond atomRefs2="a5 a29" order="S"/>
                        <bond atomRefs2="a6 a33" order="S"/>
                        <bond atomRefs2="a6 a31" order="S"/>
                        <bond atomRefs2="a6 a32" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a35" order="S"/>
                        <bond atomRefs2="a7 a34" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a36" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a37" order="S"/>
                        <bond atomRefs2="a9 a38" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a12 a39" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a42" order="S"/>
                        <bond atomRefs2="a13 a41" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a43" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a45" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
                        <bond atomRefs2="a16 a47" order="S"/>
                        <bond atomRefs2="a16 a46" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a18 a50" order="S"/>
                        <bond atomRefs2="a18 a48" order="S"/>
                        <bond atomRefs2="a18 a49" order="S"/>
                        <bond atomRefs2="a19 a53" order="S"/>
                        <bond atomRefs2="a19 a51" order="S"/>
                        <bond atomRefs2="a19 a52" order="S"/>
                        <bond atomRefs2="a20 a55" order="S"/>
                        <bond atomRefs2="a20 a54" order="S"/>
                        <bond atomRefs2="a20 a56" order="S"/>
                     </bondArray>
                     <formula concise="C18H36NO2">
                        <atomArray count="18 36 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">262.19809999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C18H36NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16,19H,6-14H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,18,19,20,2,5,13,15,12,16,3,7,9,14,8,17,11,4,10,21/E:(3,4,5)(8,9)(10,11)/CRV:19.4/rA:57CCCN4CCCCCOCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s17;s17;s8s11;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-4.860138"
                              y3="2.506457"
                              z3="-1.77786"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-4.064369"
                              y3="2.035901"
                              z3="-0.565806"/>
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                              x3="-3.870148"
                              y3="0.530946"
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                              y3="0.025122"
                              z3="0.438667"/>
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                              x3="-3.324329"
                              y3="0.333293"
                              z3="1.851114"/>
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                              id="a6"
                              x3="-4.635143"
                              y3="-0.299667"
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                              y3="-0.332148"
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                              y3="2.407857"
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                              x3="4.418214"
                              y3="1.520827"
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                              id="a52"
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                              z3="1.156375"/>
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                              id="a53"
                              x3="5.803393"
                              y3="0.723473"
                              z3="1.483339"/>
                        <atom elementType="H"
                              id="a54"
                              x3="4.53307"
                              y3="0.849199"
                              z3="-2.048249"/>
                        <atom elementType="H"
                              id="a55"
                              x3="5.778119"
                              y3="0.129526"
                              z3="-1.020887"/>
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                              id="a56"
                              x3="5.67749"
                              y3="1.878154"
                              z3="-1.20194"/>
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                              id="a57"
                              x3="-2.022122"
                              y3="0.492584"
                              z3="0.264085"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a23" order="S"/>
                        <bond atomRefs2="a1 a24" order="S"/>
                        <bond atomRefs2="a1 a22" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a26" order="S"/>
                        <bond atomRefs2="a2 a25" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a28" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a57" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a30" order="S"/>
                        <bond atomRefs2="a5 a29" order="S"/>
                        <bond atomRefs2="a6 a33" order="S"/>
                        <bond atomRefs2="a6 a31" order="S"/>
                        <bond atomRefs2="a6 a32" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a35" order="S"/>
                        <bond atomRefs2="a7 a34" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a36" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a37" order="S"/>
                        <bond atomRefs2="a9 a38" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a12 a39" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a42" order="S"/>
                        <bond atomRefs2="a13 a41" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a43" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a45" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
                        <bond atomRefs2="a16 a47" order="S"/>
                        <bond atomRefs2="a16 a46" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a18 a50" order="S"/>
                        <bond atomRefs2="a18 a48" order="S"/>
                        <bond atomRefs2="a18 a49" order="S"/>
                        <bond atomRefs2="a19 a53" order="S"/>
                        <bond atomRefs2="a19 a51" order="S"/>
                        <bond atomRefs2="a19 a52" order="S"/>
                        <bond atomRefs2="a20 a55" order="S"/>
                        <bond atomRefs2="a20 a54" order="S"/>
                        <bond atomRefs2="a20 a56" order="S"/>
                     </bondArray>
                     <formula concise="C18H36NO2">
                        <atomArray count="18 36 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">262.19809999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C18H36NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16,19H,6-14H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,18,19,20,2,5,13,15,12,16,3,7,9,14,8,17,11,4,10,21/E:(3,4,5)(8,9)(10,11)/CRV:19.4/rA:57CCCN4CCCCCOCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s17;s17;s8s11;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              x3="-3.870312"
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a26" order="S"/>
                        <bond atomRefs2="a2 a25" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a27" order="S"/>
                        <bond atomRefs2="a3 a28" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a57" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a30" order="S"/>
                        <bond atomRefs2="a5 a29" order="S"/>
                        <bond atomRefs2="a6 a33" order="S"/>
                        <bond atomRefs2="a6 a31" order="S"/>
                        <bond atomRefs2="a6 a32" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a35" order="S"/>
                        <bond atomRefs2="a7 a34" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a21" order="S"/>
                        <bond atomRefs2="a8 a36" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a37" order="S"/>
                        <bond atomRefs2="a9 a38" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a11 a21" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a40" order="S"/>
                        <bond atomRefs2="a12 a39" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a13 a42" order="S"/>
                        <bond atomRefs2="a13 a41" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a43" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a45" order="S"/>
                        <bond atomRefs2="a15 a44" order="S"/>
                        <bond atomRefs2="a16 a47" order="S"/>
                        <bond atomRefs2="a16 a46" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a20" order="S"/>
                        <bond atomRefs2="a18 a50" order="S"/>
                        <bond atomRefs2="a18 a48" order="S"/>
                        <bond atomRefs2="a18 a49" order="S"/>
                        <bond atomRefs2="a19 a53" order="S"/>
                        <bond atomRefs2="a19 a51" order="S"/>
                        <bond atomRefs2="a19 a52" order="S"/>
                        <bond atomRefs2="a20 a55" order="S"/>
                        <bond atomRefs2="a20 a54" order="S"/>
                        <bond atomRefs2="a20 a56" order="S"/>
                     </bondArray>
                     <formula concise="C18H36NO2">
                        <atomArray count="18 36 1 2" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">262.19809999999984</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C18H36NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16,19H,6-14H2,1-5H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,6,18,19,20,2,5,13,15,12,16,3,7,9,14,8,17,11,4,10,21/E:(3,4,5)(8,9)(10,11)/CRV:19.4/rA:57CCCN4CCCCCOCCCCCCCCCCOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s4;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;s17;s17;s8s11;s1;s1;s1;s2;s2;s3;s3;s5;s5;s6;s6;s6;s7;s7;s8;s9;s9;s12;s12;s13;s13;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-912.719058445377</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-912.721276050038</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-912.721387754577</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-912.721416292636</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-912.721422653766</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-912.721421515267</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-912.721420723104</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-912.721420116905</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C N C C C C C O C C C C C C C C C C O 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 H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="57">0.020204 -0.038797 0.004050 0.442513 -0.003584 0.022057 0.012616 -0.172323 -0.084353 0.243331 -0.310007 -0.012211 -0.002161 -0.054080 0.001256 -0.023182 -0.165537 0.010396 0.015546 0.013114 0.221016 0.025126 0.019653 0.019197 0.022441 0.026973 0.035532 0.030675 0.029883 0.029297 0.019970 0.036745 0.021460 0.033432 0.037046 0.024690 0.020533 0.028497 0.026652 0.026043 0.024041 0.029718 0.039150 0.022248 0.030347 0.025199 0.016962 0.011013 0.006086 0.023820 0.010047 0.019940 0.018852 0.012381 0.020721 0.021544 0.014222</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C N C C C C C O C C C C C C C C C C O 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 H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="57">6.2485 6.1127 6.1638 6.8322 6.1205 6.2395 6.3365 5.8067 6.0312 8.3292 5.4721 6.2491 6.2207 5.9746 6.2671 6.2911 5.8139 6.3430 6.3119 6.3233 8.3912 0.8910 0.9092 0.9094 0.9188 0.9095 0.8600 0.8673 0.8590 0.8723 0.8999 0.8760 0.8950 0.8525 0.8335 0.8807 0.8978 0.8870 0.8963 0.9172 0.8951 0.8875 0.9205 0.9011 0.8842 0.8945 0.9268 0.9198 0.9107 0.8901 0.9122 0.9043 0.9029 0.9163 0.8958 0.9007 0.8263</array>
                     <array dataType="xsd:double" dictRef="o:za" size="57">6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 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 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="57">-0.2485 -0.1127 -0.1638 0.1678 -0.1205 -0.2395 -0.3365 0.1933 -0.0312 -0.3292 0.5279 -0.2491 -0.2207 0.0254 -0.2671 -0.2911 0.1861 -0.3430 -0.3119 -0.3233 -0.3912 0.1090 0.0908 0.0906 0.0812 0.0905 0.1400 0.1327 0.1410 0.1277 0.1001 0.1240 0.1050 0.1475 0.1665 0.1193 0.1022 0.1130 0.1037 0.0828 0.1049 0.1125 0.0795 0.0989 0.1158 0.1055 0.0732 0.0802 0.0893 0.1099 0.0878 0.0957 0.0971 0.0837 0.1042 0.0993 0.1737</array>
                     <array dataType="xsd:double" dictRef="o:va" size="57">3.9718 3.8856 3.8468 3.5105 3.8385 3.9206 3.9649 3.8125 4.0590 2.0389 3.7560 4.0114 3.9293 3.7332 4.0298 3.9401 3.7970 3.9340 3.9340 3.9428 2.0140 1.0049 1.0007 1.0035 1.0062 1.0050 0.9992 0.9913 0.9860 1.0013 1.0026 1.0072 1.0027 1.0018 0.9848 0.9963 0.9987 0.9943 1.0185 1.0212 1.0081 1.0144 1.0118 1.0134 1.0084 1.0074 1.0318 0.9976 1.0027 1.0153 1.0072 1.0079 1.0064 0.9980 1.0029 1.0117 1.0429</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="57">3.9718 3.8856 3.8468 3.5105 3.8385 3.9206 3.9649 3.8125 4.0590 2.0389 3.7560 4.0114 3.9293 3.7332 4.0298 3.9401 3.7970 3.9340 3.9340 3.9428 2.0140 1.0049 1.0007 1.0035 1.0062 1.0050 0.9992 0.9913 0.9860 1.0013 1.0026 1.0072 1.0027 1.0018 0.9848 0.9963 0.9987 0.9943 1.0185 1.0212 1.0081 1.0144 1.0118 1.0134 1.0084 1.0074 1.0318 0.9976 1.0027 1.0153 1.0072 1.0079 1.0064 0.9980 1.0029 1.0117 1.0429</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="57">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 -0.0000 0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="58">0.9492 0.9900 0.9876 0.9937 0.9287 0.9955 0.9938 0.8746 0.9699 0.9953 0.8588 0.8612 0.9143 0.9438 0.9816 0.9841 0.9828 0.9822 0.9824 0.8867 0.9932 1.0033 0.9554 0.9653 0.9660 0.9862 1.0011 0.9753 0.9386 0.9510 0.8913 0.8706 0.9431 1.0135 0.9805 0.8996 1.0103 1.0052 0.9150 0.9407 1.0031 0.9689 1.0165 1.0028 1.0168 0.9874 0.9150 0.9420 0.9326 0.9950 0.9924 0.9941 0.9888 0.9925 0.9880 0.9879 0.9953 0.9946</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="58">0 1 0 21 0 22 0 23 1 2 1 24 1 25 2 3 2 26 2 27 3 4 3 6 3 56 4 5 4 28 4 29 5 30 5 31 5 32 6 7 6 33 6 34 7 8 7 20 7 35 8 9 8 36 8 37 9 10 10 11 10 15 10 20 11 12 11 38 11 39 12 13 12 40 12 41 13 14 13 16 13 42 14 15 14 43 14 44 15 45 15 46 16 17 16 18 16 19 17 47 17 48 17 49 18 50 18 51 18 52 19 53 19 54 19 55</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="57">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C N C C C C C O C C C C C C C C C C O 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 H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="57">-0.248453 -0.112679 -0.163786 0.167787 -0.120508 -0.239538 -0.336542 0.193319 -0.031178 -0.329179 0.527914 -0.249144 -0.220717 0.025421 -0.267104 -0.291088 0.186108 -0.343019 -0.311934 -0.323271 -0.391230 0.109026 0.090796 0.090557 0.081214 0.090509 0.139987 0.132683 0.140964 0.127658 0.100089 0.124046 0.105040 0.147527 0.166477 0.119335 0.102162 0.113036 0.103690 0.082842 0.104916 0.112496 0.079547 0.098920 0.115776 0.105491 0.073168 0.080201 0.089287 0.109910 0.087768 0.095702 0.097114 0.083694 0.104218 0.099252 0.173721</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1155">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154</array>
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                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               <formula concise="C18H36NO2">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H36NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16,19H,6-14H2,1-5H3">
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                  <scalar dataType="xsd:double"
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                     <scalar dataType="xsd:double" dictRef="cc:totale">166.000019636157</scalar>
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80.5211 80.7527 80.9637 81.0156 81.1531 81.2559 81.5287 81.6767 81.7580 82.0465 82.2213 82.4089 82.5315 82.5935 82.7199 82.7736 82.9611 83.1320 83.1405 83.4990 83.5306 83.7448 83.8170 83.9523 84.0538 84.1725 84.3118 84.5608 84.6454 84.7185 84.8212 84.9751 85.0350 85.2057 85.2362 85.3679 85.4640 85.7192 85.7393 85.9517 85.9789 86.1585 86.2861 86.3224 86.3982 86.5659 86.7346 86.9736 87.1010 87.1521 87.2914 87.5232 87.5711 87.7266 87.7609 87.9313 88.2385 88.3311 88.3662 88.5290 88.5921 88.8711 88.9300 89.0953 89.3479 89.4061 89.5669 89.8249 89.9858 90.0651 90.1917 90.5136 90.5430 90.7414 90.8771 90.9419 91.0166 91.1199 91.2358 91.4073 91.6611 91.7224 92.0202 92.1142 92.2923 92.4291 92.5434 92.5769 92.8782 92.9801 93.1104 93.2754 93.4090 93.5130 93.6259 93.8004 93.9605 94.0839 94.2540 94.4587 94.5747 94.6835 94.8045 94.9137 95.0439 95.0986 95.2207 95.2738 95.3886 95.6280 95.7321 95.9933 96.1187 96.2296 96.3701 96.4544 96.6236 96.7992 96.9218 97.0665 97.1608 97.2981 97.4481 97.5611 97.7797 97.9730 98.1728 98.2814 98.3153 98.4368 98.5436 98.7210 98.9044 98.9976 99.0858 99.1897 99.3812 99.4843 99.6337 99.8420 99.9455 100.2147 100.4383 100.5785 100.6566 100.9127 101.0436 101.1842 101.3664 101.5698 101.7458 102.0680 102.1846 102.2121 102.3068 102.3791 102.5458 102.7205 102.8023 103.0602 103.0997 103.1929 103.3097 103.4285 103.5960 103.6700 103.7156 103.9447 104.0399 104.2258 104.3773 104.4885 104.5311 104.8668 105.0570 105.1875 105.3246 105.4625 105.5679 105.6922 105.7945 105.9066 106.0636 106.1536 106.2861 106.4719 106.6069 106.7406 106.9357 106.9431 107.1635 107.2833 107.3232 107.6222 107.7689 108.0346 108.2032 108.2499 108.4020 108.4177 108.5608 108.7729 108.9720 109.0282 109.2200 109.3086 109.4314 109.6381 109.8144 109.8872 109.9568 110.1546 110.2230 110.4801 110.5749 110.6580 110.7815 110.9633 111.0583 111.1977 111.4079 111.5796 111.7894 111.8130 111.9126 112.0006 112.1086 112.3071 112.4402 112.5248 112.6465 112.8005 112.9071 113.0828 113.2456 113.5077 113.5556 113.7526 113.8162 113.8725 113.9649 114.2835 114.3764 114.4570 114.4924 114.7606 114.8434 115.0179 115.0831 115.2091 115.2863 115.5126 115.6147 115.7390 115.8772 115.9989 116.0922 116.2884 116.3507 116.4986 116.5553 116.6899 116.7717 116.8659 117.0371 117.2563 117.3303 117.5288 117.6014 117.7474 117.8886 117.9059 118.3779 118.4385 118.4765 118.6711 118.8154 118.9732 119.1204 119.2682 119.3153 119.4828 119.6659 119.9651 120.0756 120.3455 120.5340 120.8099 120.8356 120.8805 121.0471 121.2629 121.3707 121.5957 121.9246 122.0477 122.2614 122.5339 122.7715 122.9711 123.3418 123.4845 123.6649 123.7815 123.9588 124.2904 124.3901 124.7394 124.8472 124.9544 125.1926 125.4126 125.6769 125.9220 126.1191 126.4930 126.5897 126.7701 126.8747 126.9279 127.0951 127.4239 127.4769 127.5593 127.6440 127.8407 128.0590 128.2683 128.5113 128.5791 128.6025 128.8983 129.0794 129.1742 129.3526 129.4399 129.5728 129.6875 129.8571 129.9746 130.1960 130.5336 130.6431 130.8074 130.8752 131.0435 131.1991 131.3853 131.4387 131.6296 131.7019 131.7833 131.9757 132.0590 132.2621 132.2848 132.5579 132.8498 132.9661 133.2266 133.3643 133.5387 133.5600 133.7827 133.9536 134.0186 134.2315 134.4358 134.6622 134.7543 134.8796 135.1458 135.2473 135.2773 135.5043 135.5427 135.9875 136.2075 136.4205 136.7991 136.8318 137.2104 137.5307 137.5896 137.8150 138.0482 138.3469 138.7403 139.1238 139.3979 139.6850 140.2560 140.3795 140.8281 140.9641 141.3582 141.7812 141.9108 142.0632 142.2032 142.3915 142.8427 142.8736 143.0754 143.2026 143.3669 143.6255 143.6603 143.7902 143.8885 144.0591 144.2876 144.6361 144.8764 145.0896 145.1903 145.2102 145.4549 145.5142 145.7317 145.8794 145.9303 146.1231 146.4854 146.6840 146.8053 147.0828 147.1901 147.3514 147.6193 147.6639 147.9404 148.0354 148.1389 148.2720 148.4089 148.5121 148.7194 149.0353 149.2038 149.3438 149.5009 149.6280 149.7225 149.9737 150.0681 150.1659 150.3181 150.6922 150.7951 151.0126 151.2361 151.3210 151.5510 151.7940 151.8800 151.9312 152.3297 152.4935 152.8275 153.0156 153.1142 153.1863 153.3785 153.5409 153.9207 154.1860 154.2227 154.5743 154.8157 154.8836 154.9868 155.4063 155.5997 155.6508 156.0968 156.1261 156.3212 156.5844 156.8096 156.9292 157.3030 157.3833 157.5798 157.7957 158.2139 158.5862 159.1253 159.3550 159.4842 160.1499 160.5322 160.6563 161.3043 161.8131 161.9998 162.2825 162.8128 163.4923 164.4665 165.2057 166.2002 167.2643 167.9108 170.1237 172.1879 173.8202 174.8455 182.2602 184.9697 187.1352 187.7878 191.0986 191.9972 195.9473 199.8621 200.0139 202.6920 205.5271 622.4808 625.4307 629.9075 635.0292 635.2057 635.6389 637.5200 638.0303 640.0631 640.1902 640.9179 641.7230 642.2201 642.7626 643.5331 645.3516 646.3447 650.1048 899.2190 1211.6768 1215.4056</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="57">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C N C C C C C O C C C C C C C C C C O 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 H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="57">-0.248316 -0.108695 -0.166026 0.187979 -0.116024 -0.239247 -0.333131 0.194471 -0.024106 -0.326289 0.537005 -0.257270 -0.218869 0.029563 -0.263779 -0.286131 0.193911 -0.342987 -0.312571 -0.324691 -0.395745 0.108284 0.090100 0.089602 0.080059 0.088660 0.139644 0.132491 0.138886 0.124768 0.099333 0.123197 0.104931 0.144685 0.162882 0.113149 0.098396 0.109530 0.103397 0.081116 0.102847 0.111315 0.076297 0.097763 0.113809 0.103516 0.074607 0.080971 0.087731 0.109138 0.088075 0.094785 0.096204 0.082717 0.103554 0.098810 0.165696</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C N C C C C C O C C C C C C C C C C O 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 H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="57">0.023167 -0.038419 0.000603 0.448606 -0.006542 0.025707 0.009118 -0.183261 -0.092921 0.264021 -0.332699 -0.011318 -0.002161 -0.056982 0.001138 -0.020675 -0.173051 0.013988 0.019185 0.016564 0.243233 0.024110 0.018951 0.018419 0.022146 0.026713 0.036207 0.031298 0.030041 0.030542 0.019229 0.035827 0.020684 0.034333 0.038246 0.023884 0.019006 0.027757 0.026528 0.024891 0.024054 0.029397 0.039733 0.022587 0.030183 0.025279 0.017777 0.011115 0.005367 0.023284 0.009997 0.019283 0.018332 0.011938 0.020396 0.021009 0.014155</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="57">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="57">C C C N C C C C C O C C C C C C C C C C O 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 H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="57">6.2483 6.1087 6.1660 6.8120 6.1160 6.2392 6.3331 5.8055 6.0241 8.3263 5.4630 6.2573 6.2189 5.9704 6.2638 6.2861 5.8061 6.3430 6.3126 6.3247 8.3957 0.8917 0.9099 0.9104 0.9199 0.9113 0.8604 0.8675 0.8611 0.8752 0.9007 0.8768 0.8951 0.8553 0.8371 0.8869 0.9016 0.8905 0.8966 0.9189 0.8972 0.8887 0.9237 0.9022 0.8862 0.8965 0.9254 0.9190 0.9123 0.8909 0.9119 0.9052 0.9038 0.9173 0.8964 0.9012 0.8343</array>
                     <array dataType="xsd:double" dictRef="o:za" size="57">6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 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 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="57">-0.2483 -0.1087 -0.1660 0.1880 -0.1160 -0.2392 -0.3331 0.1945 -0.0241 -0.3263 0.5370 -0.2573 -0.2189 0.0296 -0.2638 -0.2861 0.1939 -0.3430 -0.3126 -0.3247 -0.3957 0.1083 0.0901 0.0896 0.0801 0.0887 0.1396 0.1325 0.1389 0.1248 0.0993 0.1232 0.1049 0.1447 0.1629 0.1131 0.0984 0.1095 0.1034 0.0811 0.1028 0.1113 0.0763 0.0978 0.1138 0.1035 0.0746 0.0810 0.0877 0.1091 0.0881 0.0948 0.0962 0.0827 0.1036 0.0988 0.1657</array>
                     <array dataType="xsd:double" dictRef="o:va" size="57">3.9749 3.8834 3.8463 3.5123 3.8370 3.9220 3.9780 3.8063 4.0597 2.0469 3.7646 4.0136 3.9310 3.7291 4.0243 3.9368 3.7885 3.9324 3.9351 3.9442 2.0086 1.0055 1.0010 1.0040 1.0071 1.0062 1.0003 0.9921 0.9872 1.0018 1.0027 1.0081 1.0031 1.0023 0.9860 0.9986 0.9999 0.9951 1.0192 1.0215 1.0096 1.0148 1.0139 1.0149 1.0095 1.0089 1.0310 0.9979 1.0033 1.0162 1.0078 1.0085 1.0071 0.9983 1.0036 1.0125 1.0469</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="57">3.9749 3.8834 3.8463 3.5123 3.8370 3.9220 3.9780 3.8063 4.0597 2.0469 3.7646 4.0136 3.9310 3.7291 4.0243 3.9368 3.7885 3.9324 3.9351 3.9442 2.0086 1.0055 1.0010 1.0040 1.0071 1.0062 1.0003 0.9921 0.9872 1.0018 1.0027 1.0081 1.0031 1.0023 0.9860 0.9986 0.9999 0.9951 1.0192 1.0215 1.0096 1.0148 1.0139 1.0149 1.0095 1.0089 1.0310 0.9979 1.0033 1.0162 1.0078 1.0085 1.0071 0.9983 1.0036 1.0125 1.0469</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="57">-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 -0.0000 0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="58">0.9486 0.9910 0.9881 0.9947 0.9274 0.9969 0.9946 0.8744 0.9709 0.9964 0.8604 0.8640 0.9174 0.9417 0.9834 0.9864 0.9828 0.9832 0.9836 0.8890 0.9979 1.0022 0.9503 0.9640 0.9696 0.9906 1.0047 0.9772 0.9454 0.9533 0.8930 0.8688 0.9419 1.0152 0.9793 0.8979 1.0132 1.0065 0.9125 0.9409 1.0054 0.9654 1.0195 1.0040 1.0223 0.9847 0.9117 0.9398 0.9301 0.9959 0.9932 0.9950 0.9893 0.9934 0.9886 0.9883 0.9968 0.9957</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="58">0 1 0 21 0 22 0 23 1 2 1 24 1 25 2 3 2 26 2 27 3 4 3 6 3 56 4 5 4 28 4 29 5 30 5 31 5 32 6 7 6 33 6 34 7 8 7 20 7 35 8 9 8 36 8 37 9 10 10 11 10 15 10 20 11 12 11 38 11 39 12 13 12 40 12 41 13 14 13 16 13 42 14 15 14 43 14 44 15 45 15 46 16 17 16 18 16 19 17 47 17 48 17 49 18 50 18 51 18 52 19 53 19 54 19 55</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.030850811</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-912.721419683660</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-2.20108 -2.31245 -4.51353 11.48461 -11.63659 -0.15198 1.66753 -1.32177 0.34576</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.52930</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">11.51257</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">298.49</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-912.72141968</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.53484954</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02018136</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">-912.16355623</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02301391</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.53484954</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.55786345</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-912.16355623</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-912.16261203</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-912.16261203</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07229676</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-912.23490879</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.48651090</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
