<?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">5.0.2</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="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.684112"
                        y3="-2.250267"
                        z3="-1.112192"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.893851"
                        y3="3.082225"
                        z3="0.671022"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.398157"
                        y3="2.269212"
                        z3="-1.3741"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.609461"
                        y3="-1.200915"
                        z3="0.577934"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.792838"
                        y3="1.168228"
                        z3="0.048229"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.128716"
                        y3="0.081033"
                        z3="-0.836525"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.649737"
                        y3="-0.095342"
                        z3="-0.985894"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.449971"
                        y3="-1.238718"
                        z3="-0.461125"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.217098"
                        y3="-2.318229"
                        z3="0.99867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.27521"
                        y3="1.156657"
                        z3="-1.586297"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.334233"
                        y3="-0.480582"
                        z3="0.321078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.601908"
                        y3="-2.231241"
                        z3="0.392349"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.267167"
                        y3="-2.374394"
                        z3="2.51973"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.977525"
                        y3="2.185247"
                        z3="-0.310258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.404435"
                        y3="-1.109416"
                        z3="0.598848"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.11132"
                        y3="-3.26948"
                        z3="-0.374651"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.192977"
                        y3="-2.080738"
                        z3="-0.713797"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.675244"
                        y3="-1.036747"
                        z3="0.05506"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.388808"
                        y3="-3.195587"
                        z3="-0.91949"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.025328"
                        y3="4.221859"
                        z3="0.499304"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.577478"
                        y3="-1.996019"
                        z3="-1.284354"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.539776"
                        y3="5.288293"
                        z3="1.442451"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.410336"
                        y3="3.834823"
                        z3="0.794056"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.72987"
                        y3="0.32992"
                        z3="-1.823571"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.791402"
                        y3="-0.913825"
                        z3="-1.695397"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.260503"
                        y3="-3.228839"
                        z3="0.635562"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.336287"
                        y3="0.997155"
                        z3="-1.784681"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.195027"
                        y3="2.014639"
                        z3="-0.915796"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.8012"
                        y3="1.427329"
                        z3="-2.531931"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.393641"
                        y3="-0.675187"
                        z3="0.14745"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.280963"
                        y3="0.314864"
                        z3="1.068813"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.911439"
                        y3="-1.384914"
                        z3="0.763341"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.449146"
                        y3="-0.310591"
                        z3="1.025733"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.277704"
                        y3="1.241809"
                        z3="0.931337"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.705859"
                        y3="-1.468603"
                        z3="2.943136"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.870986"
                        y3="-3.22011"
                        z3="2.848248"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.734308"
                        y3="-2.493604"
                        z3="2.935306"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.038334"
                        y3="-0.275998"
                        z3="1.188887"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.505493"
                        y3="-4.150214"
                        z3="-0.554998"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.277276"
                        y3="-0.151978"
                        z3="0.229393"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.759173"
                        y3="-4.0202"
                        z3="-1.517554"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.109873"
                        y3="4.581473"
                        z3="-0.528926"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.773542"
                        y3="-2.805018"
                        z3="-1.987425"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.334139"
                        y3="-2.053561"
                        z3="-0.498893"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.737334"
                        y3="-1.052648"
                        z3="-1.80887"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.473787"
                        y3="4.971234"
                        z3="2.484827"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.576289"
                        y3="5.549545"
                        z3="1.224995"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.05774"
                        y3="6.193239"
                        z3="1.331395"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.056646"
                        y3="4.705387"
                        z3="0.675466"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.519272"
                        y3="3.475318"
                        z3="1.81909"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.776368"
                        y3="3.063077"
                        z3="0.116561"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
               </bondArray>
               <formula concise="C18H28N2O3">
                  <atomArray count="18 28 2 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.20419999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.6841,-2.2503,-1.1122;.8939,3.0822,.671;.3982,2.2692,-1.3741;.6095,-1.2009,.5779;1.7928,1.1682,.0482;2.1287,.081,-.8365;3.6497,-.0953,-.9859;1.45,-1.2387,-.4611;-.2171,-2.3182,.9987;4.2752,1.1567,-1.5863;4.3342,-.4806,.3211;-1.6019,-2.2312,.3923;-.2672,-2.3744,2.5197;.9775,2.1852,-.3103;-2.4044,-1.1094,.5988;-2.1113,-3.2695,-.3747;-4.193,-2.0807,-.7138;-3.6752,-1.0367,.0551;-3.3888,-3.1956,-.9195;.0253,4.2219,.4993;-5.5775,-1.996,-1.2844;.5398,5.2883,1.4425;-1.4103,3.8348,.7941;1.7299,.3299,-1.8236;3.7914,-.9138,-1.6954;.2605,-3.2288,.6356;5.3363,.9972,-1.7847;4.195,2.0146,-.9158;3.8012,1.4273,-2.5319;5.3936,-.6752,.1474;4.281,.3149,1.0688;3.9114,-1.3849,.7633;.4491,-.3106,1.0257;2.2777,1.2418,.9313;-.7059,-1.4686,2.9431;-.871,-3.2201,2.8482;.7343,-2.4936,2.9353;-2.0383,-.276,1.1889;-1.5055,-4.1502,-.555;-4.2773,-.152,.2294;-3.7592,-4.0202,-1.5176;.1099,4.5815,-.5289;-5.7735,-2.805,-1.9874;-6.3341,-2.0536,-.4989;-5.7373,-1.0526,-1.8089;.4738,4.9712,2.4848;1.5763,5.5495,1.225;-.0577,6.1932,1.3314;-2.0566,4.7054,.6755;-1.5193,3.4753,1.8191;-1.7764,3.0631,.1166;</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">1435</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">inp</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">0</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">174</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1105</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2015.7526044204 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-04</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-07</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">off</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">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-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-07 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-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-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">6.288e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.419 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">0.202 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.627 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.68411221"
                                 y3="-2.25026688"
                                 z3="-1.11219233">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.89385085"
                                 y3="3.08222485"
                                 z3="0.67102194">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.39815737"
                                 y3="2.26921159"
                                 z3="-1.37409975">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.60946066"
                                 y3="-1.20091488"
                                 z3="0.57793352">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.79283755"
                                 y3="1.16822761"
                                 z3="0.04822859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.12871585"
                                 y3="0.08103341"
                                 z3="-0.83652548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.64973712"
                                 y3="-0.09534214"
                                 z3="-0.98589414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.44997093"
                                 y3="-1.23871791"
                                 z3="-0.46112494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.21709796"
                                 y3="-2.31822899"
                                 z3="0.9986702">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.27521002"
                                 y3="1.15665703"
                                 z3="-1.58629739">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.33423339"
                                 y3="-0.48058203"
                                 z3="0.32107788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.60190773"
                                 y3="-2.23124056"
                                 z3="0.39234933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.26716694"
                                 y3="-2.37439371"
                                 z3="2.51973011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.97752514"
                                 y3="2.18524678"
                                 z3="-0.31025785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.40443533"
                                 y3="-1.10941604"
                                 z3="0.59884802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.1113203"
                                 y3="-3.26947978"
                                 z3="-0.37465117">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.19297675"
                                 y3="-2.08073793"
                                 z3="-0.71379742">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.67524442"
                                 y3="-1.03674714"
                                 z3="0.05506025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.38880836"
                                 y3="-3.19558664"
                                 z3="-0.91948991">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.02532835"
                                 y3="4.22185927"
                                 z3="0.49930395">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.57747794"
                                 y3="-1.99601907"
                                 z3="-1.2843543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.53977614"
                                 y3="5.28829296"
                                 z3="1.44245082">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.41033579"
                                 y3="3.83482252"
                                 z3="0.79405556">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.72987049"
                                 y3="0.32991997"
                                 z3="-1.82357063">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.7914022"
                                 y3="-0.91382536"
                                 z3="-1.69539669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.26050306"
                                 y3="-3.22883881"
                                 z3="0.63556231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.33628656"
                                 y3="0.99715485"
                                 z3="-1.78468067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.19502675"
                                 y3="2.01463905"
                                 z3="-0.91579585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.80120008"
                                 y3="1.42732905"
                                 z3="-2.53193085">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.3936414"
                                 y3="-0.67518651"
                                 z3="0.14745034">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.28096277"
                                 y3="0.31486433"
                                 z3="1.06881276">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.91143851"
                                 y3="-1.38491386"
                                 z3="0.76334106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.44914622"
                                 y3="-0.3105906"
                                 z3="1.02573252">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.27770423"
                                 y3="1.24180929"
                                 z3="0.93133747">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.70585896"
                                 y3="-1.46860277"
                                 z3="2.94313577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.87098565"
                                 y3="-3.22010996"
                                 z3="2.84824763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.73430778"
                                 y3="-2.49360392"
                                 z3="2.93530573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.03833352"
                                 y3="-0.27599801"
                                 z3="1.18888689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.50549266"
                                 y3="-4.15021439"
                                 z3="-0.55499817">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.27727575"
                                 y3="-0.15197801"
                                 z3="0.22939304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.75917335"
                                 y3="-4.02020005"
                                 z3="-1.51755431">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.10987323"
                                 y3="4.58147285"
                                 z3="-0.52892563">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.7735423"
                                 y3="-2.80501822"
                                 z3="-1.98742478">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.33413949"
                                 y3="-2.05356136"
                                 z3="-0.49889331">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.7373345"
                                 y3="-1.0526484"
                                 z3="-1.80886965">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.4737871"
                                 y3="4.97123426"
                                 z3="2.48482721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.57628871"
                                 y3="5.54954475"
                                 z3="1.22499498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.0577398"
                                 y3="6.19323923"
                                 z3="1.33139535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.05664647"
                                 y3="4.70538713"
                                 z3="0.67546596">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.51927194"
                                 y3="3.47531772"
                                 z3="1.81909024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-1.77636786"
                                 y3="3.0630775"
                                 z3="0.11656145">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a34" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a21 a43" order="S"/>
                           <bond atomRefs2="a21 a45" order="S"/>
                           <bond atomRefs2="a22 a46" order="S"/>
                           <bond atomRefs2="a22 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a50" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                           <bond atomRefs2="a23 a51" order="S"/>
                        </bondArray>
                        <formula concise="C18H28N2O3">
                           <atomArray count="18 28 2 3" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.20419999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.6841,-2.2503,-1.1122;.8939,3.0822,.671;.3982,2.2692,-1.3741;.6095,-1.2009,.5779;1.7928,1.1682,.0482;2.1287,.081,-.8365;3.6497,-.0953,-.9859;1.45,-1.2387,-.4611;-.2171,-2.3182,.9987;4.2752,1.1567,-1.5863;4.3342,-.4806,.3211;-1.6019,-2.2312,.3923;-.2672,-2.3744,2.5197;.9775,2.1852,-.3103;-2.4044,-1.1094,.5988;-2.1113,-3.2695,-.3747;-4.193,-2.0807,-.7138;-3.6752,-1.0367,.0551;-3.3888,-3.1956,-.9195;.0253,4.2219,.4993;-5.5775,-1.996,-1.2844;.5398,5.2883,1.4425;-1.4103,3.8348,.7941;1.7299,.3299,-1.8236;3.7914,-.9138,-1.6954;.2605,-3.2288,.6356;5.3363,.9972,-1.7847;4.195,2.0146,-.9158;3.8012,1.4273,-2.5319;5.3936,-.6752,.1475;4.281,.3149,1.0688;3.9114,-1.3849,.7633;.4491,-.3106,1.0257;2.2777,1.2418,.9313;-.7059,-1.4686,2.9431;-.871,-3.2201,2.8482;.7343,-2.4936,2.9353;-2.0383,-.276,1.1889;-1.5055,-4.1502,-.555;-4.2773,-.152,.2294;-3.7592,-4.0202,-1.5176;.1099,4.5815,-.5289;-5.7735,-2.805,-1.9874;-6.3341,-2.0536,-.4989;-5.7373,-1.0526,-1.8089;.4738,4.9712,2.4848;1.5763,5.5495,1.225;-.0577,6.1932,1.3314;-2.0566,4.7054,.6755;-1.5193,3.4753,1.8191;-1.7764,3.0631,.1166;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.684112"
                        y3="-2.250267"
                        z3="-1.112192"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.893851"
                        y3="3.082225"
                        z3="0.671022"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.398157"
                        y3="2.269212"
                        z3="-1.3741"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.609461"
                        y3="-1.200915"
                        z3="0.577934"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.792838"
                        y3="1.168228"
                        z3="0.048229"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.128716"
                        y3="0.081033"
                        z3="-0.836525"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.649737"
                        y3="-0.095342"
                        z3="-0.985894"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.449971"
                        y3="-1.238718"
                        z3="-0.461125"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.217098"
                        y3="-2.318229"
                        z3="0.99867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.27521"
                        y3="1.156657"
                        z3="-1.586297"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.334233"
                        y3="-0.480582"
                        z3="0.321078"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.601908"
                        y3="-2.231241"
                        z3="0.392349"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.267167"
                        y3="-2.374394"
                        z3="2.51973"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.977525"
                        y3="2.185247"
                        z3="-0.310258"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.404435"
                        y3="-1.109416"
                        z3="0.598848"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.11132"
                        y3="-3.26948"
                        z3="-0.374651"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.192977"
                        y3="-2.080738"
                        z3="-0.713797"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.675244"
                        y3="-1.036747"
                        z3="0.05506"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.388808"
                        y3="-3.195587"
                        z3="-0.91949"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.025328"
                        y3="4.221859"
                        z3="0.499304"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.577478"
                        y3="-1.996019"
                        z3="-1.284354"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.539776"
                        y3="5.288293"
                        z3="1.442451"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.410336"
                        y3="3.834823"
                        z3="0.794056"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.72987"
                        y3="0.32992"
                        z3="-1.823571"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.791402"
                        y3="-0.913825"
                        z3="-1.695397"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.260503"
                        y3="-3.228839"
                        z3="0.635562"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.336287"
                        y3="0.997155"
                        z3="-1.784681"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.195027"
                        y3="2.014639"
                        z3="-0.915796"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.8012"
                        y3="1.427329"
                        z3="-2.531931"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.393641"
                        y3="-0.675187"
                        z3="0.14745"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.280963"
                        y3="0.314864"
                        z3="1.068813"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.911439"
                        y3="-1.384914"
                        z3="0.763341"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.449146"
                        y3="-0.310591"
                        z3="1.025733"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.277704"
                        y3="1.241809"
                        z3="0.931337"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.705859"
                        y3="-1.468603"
                        z3="2.943136"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.870986"
                        y3="-3.22011"
                        z3="2.848248"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.734308"
                        y3="-2.493604"
                        z3="2.935306"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.038334"
                        y3="-0.275998"
                        z3="1.188887"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.505493"
                        y3="-4.150214"
                        z3="-0.554998"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.277276"
                        y3="-0.151978"
                        z3="0.229393"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.759173"
                        y3="-4.0202"
                        z3="-1.517554"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.109873"
                        y3="4.581473"
                        z3="-0.528926"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.773542"
                        y3="-2.805018"
                        z3="-1.987425"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.334139"
                        y3="-2.053561"
                        z3="-0.498893"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.737334"
                        y3="-1.052648"
                        z3="-1.80887"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.473787"
                        y3="4.971234"
                        z3="2.484827"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.576289"
                        y3="5.549545"
                        z3="1.224995"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.05774"
                        y3="6.193239"
                        z3="1.331395"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.056646"
                        y3="4.705387"
                        z3="0.675466"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.519272"
                        y3="3.475318"
                        z3="1.81909"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.776368"
                        y3="3.063077"
                        z3="0.116561"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a34" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a45" order="S"/>
                  <bond atomRefs2="a22 a46" order="S"/>
                  <bond atomRefs2="a22 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a50" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a23 a51" order="S"/>
               </bondArray>
               <formula concise="C18H28N2O3">
                  <atomArray count="18 28 2 3" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.20419999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16,19-20H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,22,23,21,13,18,19,15,16,7,20,17,9,12,6,8,14,4,5,1,3,2/E:(1,2)(3,4)(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,13.3,15.3,17.3,18.3,21.1,22.1/rA:51nO1OO1NNCCC3CCCC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1s4s6;s4;s7;s7;s9;s9;s2s3s5;s12;s12;;s15s17;s16s17;s2;s17;s20;s20;s6;s7;s9;s10;s10;s10;s11;s11;s11;s4;s5;s13;s13;s13;s15;s16;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:1.6841,-2.2503,-1.1122;.8939,3.0822,.671;.3982,2.2692,-1.3741;.6095,-1.2009,.5779;1.7928,1.1682,.0482;2.1287,.081,-.8365;3.6497,-.0953,-.9859;1.45,-1.2387,-.4611;-.2171,-2.3182,.9987;4.2752,1.1567,-1.5863;4.3342,-.4806,.3211;-1.6019,-2.2312,.3923;-.2672,-2.3744,2.5197;.9775,2.1852,-.3103;-2.4044,-1.1094,.5988;-2.1113,-3.2695,-.3747;-4.193,-2.0807,-.7138;-3.6752,-1.0367,.0551;-3.3888,-3.1956,-.9195;.0253,4.2219,.4993;-5.5775,-1.996,-1.2844;.5398,5.2883,1.4425;-1.4103,3.8348,.7941;1.7299,.3299,-1.8236;3.7914,-.9138,-1.6954;.2605,-3.2288,.6356;5.3363,.9972,-1.7847;4.195,2.0146,-.9158;3.8012,1.4273,-2.5319;5.3936,-.6752,.1474;4.281,.3149,1.0688;3.9114,-1.3849,.7633;.4491,-.3106,1.0257;2.2777,1.2418,.9313;-.7059,-1.4686,2.9431;-.871,-3.2201,2.8482;.7343,-2.4936,2.9353;-2.0383,-.276,1.1889;-1.5055,-4.1502,-.555;-4.2773,-.152,.2294;-3.7592,-4.0202,-1.5176;.1099,4.5815,-.5289;-5.7735,-2.805,-1.9874;-6.3341,-2.0536,-.4989;-5.7373,-1.0526,-1.8089;.4738,4.9712,2.4848;1.5763,5.5495,1.225;-.0577,6.1932,1.3314;-2.0566,4.7054,.6755;-1.5193,3.4753,1.8191;-1.7764,3.0631,.1166;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3005</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2341.5386</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1399.6368</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1038.16665378</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2015.75260442</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3053.91925820</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5416.65660074</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2362.73734254</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04025081</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2071.55560629</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1033.38895251</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00462333</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">86.999972238313</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">86.999972238313</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">173.999944476626</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-101.559364699698</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1105">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</array>
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                            dictRef="cc:energy"
                            size="1105"
                            units="nonsi:electronvolt">-524.4668 -522.7059 -522.4504 -393.1746 -393.0823 -283.8379 -282.4679 -281.2630 -280.8634 -280.7749 -279.8852 -279.8037 -279.7753 -279.6280 -279.5979 -279.5519 -279.5310 -279.2875 -279.2457 -279.2262 -279.1911 -279.1409 -279.0680 -33.6276 -31.6329 -30.9781 -28.9558 -28.4230 -26.6651 -25.3340 -24.7552 -24.5950 -23.5438 -23.4126 -22.5080 -21.8962 -21.6753 -21.6489 -20.4071 -20.1309 -19.6390 -18.9876 -18.7992 -18.5153 -18.3144 -17.8831 -17.2583 -16.5537 -16.2806 -15.8564 -15.7180 -15.3882 -15.1998 -15.0779 -14.8547 -14.7879 -14.6861 -14.3199 -14.2115 -14.0691 -14.0175 -13.9327 -13.6985 -13.4143 -13.1154 -13.0739 -13.0603 -12.9467 -12.8492 -12.8035 -12.6354 -12.3286 -12.2974 -12.1682 -11.7446 -11.7088 -11.6484 -11.5201 -11.4951 -11.4509 -10.9063 -10.5637 -10.5491 -9.7519 -9.3009 -9.2429 -8.7656 1.7183 1.7831 2.7097 2.9466 3.3021 3.5753 3.6443 3.7925 3.9441 4.0671 4.3542 4.4660 4.5668 4.7037 4.8486 4.9854 5.0509 5.1139 5.1731 5.2508 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19.7114 19.9224 19.9595 20.2455 20.3613 20.4922 20.7013 20.7419 20.8802 20.9892 21.1568 21.2484 21.3641 21.6179 21.9143 22.0337 22.1838 22.5056 22.6757 22.8900 23.0195 23.1288 23.1785 23.4055 23.6137 23.6777 23.8350 23.9887 24.0274 24.1493 24.3465 24.4251 24.7154 24.8777 25.0476 25.1891 25.3349 25.4528 25.7017 25.8209 25.9737 26.0407 26.2269 26.4255 26.6850 26.8136 26.9611 27.0788 27.1979 27.2587 27.5851 27.7319 27.7714 27.7991 27.9855 28.1773 28.3235 28.3761 28.4944 28.6353 28.6672 28.7175 28.8499 29.0038 29.0869 29.2342 29.3326 29.4780 29.5649 29.7187 29.8028 29.9644 30.1240 30.1838 30.3850 30.5925 30.7846 30.8792 30.9508 31.1037 31.2443 31.3760 31.4780 31.5803 31.7010 31.8948 31.9792 32.2462 32.3162 32.5583 32.6765 32.8326 32.9908 33.1069 33.1739 33.3296 33.5389 33.6131 33.6610 33.9097 34.1439 34.2061 34.3684 34.4036 34.4594 34.6778 34.7782 35.0127 35.1455 35.4441 35.6484 35.7579 36.0723 36.1875 36.2263 36.2868 36.5908 36.8031 36.8693 37.0055 37.1596 37.3765 37.4349 37.6391 37.7653 37.9614 38.0876 38.1448 38.1720 38.2958 38.3647 38.9174 39.0582 39.3386 39.4443 39.5871 39.6339 39.7069 39.8716 39.9740 40.1277 40.3375 40.3912 40.5255 40.6690 40.7165 40.9067 41.0719 41.1829 41.2778 41.3962 41.5357 41.6281 41.8004 41.9943 42.2192 42.2406 42.3713 42.5215 42.6273 42.7052 42.7547 42.9352 43.0754 43.1490 43.2918 43.3070 43.4169 43.5530 43.6357 43.8896 43.9832 44.0174 44.1027 44.1730 44.4312 44.5745 44.6260 44.7261 44.8580 45.1261 45.2305 45.3343 45.4093 45.4914 45.6038 45.7009 45.7795 45.9548 46.0977 46.2356 46.3917 46.4364 46.6690 46.8393 47.0149 47.1885 47.3193 47.4485 47.5217 47.6573 47.7837 48.0537 48.2282 48.3074 48.4515 48.8719 48.9439 49.1245 49.3186 49.4646 49.5362 49.8795 50.3308 50.6921 50.8080 51.0318 51.2160 51.3939 51.6443 51.9607 52.4766 52.7181 53.0335 53.4695 53.6304 53.9889 54.0449 54.4180 54.5783 54.9849 55.0580 55.6537 55.9070 56.1106 56.3697 56.8667 57.1402 57.5592 57.6465 57.7395 58.2976 58.3368 58.5091 58.6938 58.8596 59.0162 59.2321 59.3131 59.4608 59.8572 59.9879 60.1890 60.4073 60.5837 60.7620 61.0572 61.4032 61.6502 61.7653 62.0958 62.3979 62.7166 62.8353 63.1732 63.5604 63.8264 64.2793 64.6090 64.7504 64.8632 65.2601 65.5034 65.8008 66.2333 66.3810 66.7744 67.1363 67.3008 67.4650 67.9682 68.2159 68.4623 68.4689 68.9507 69.1701 69.5038 69.7683 69.8240 70.0048 70.5220 70.7883 70.8015 70.9925 71.2000 71.2354 71.7576 71.8005 72.0198 72.1340 72.3242 72.4737 72.7034 72.7185 72.9868 73.2519 73.4458 73.8089 73.9996 74.4147 74.8649 74.9886 75.1054 75.3935 75.7016 75.8452 76.0318 76.2199 76.5298 76.8704 76.9071 77.2179 77.4238 77.5441 77.7167 77.9669 78.0952 78.2086 78.4269 78.6507 78.8195 78.9950 79.1470 79.2325 79.2483 79.3780 79.4891 79.5229 79.6207 79.7458 79.8251 79.9591 80.0836 80.0995 80.3585 80.4520 80.5906 80.7738 80.9600 81.1444 81.2557 81.3486 81.4146 81.5354 81.7651 81.9478 82.0161 82.2373 82.3854 82.4756 82.7142 82.8387 83.0509 83.2486 83.3891 83.4746 83.6420 84.0434 84.0715 84.2666 84.2994 84.3960 84.6613 84.7044 84.8535 84.9230 85.0164 85.1736 85.3045 85.3309 85.3910 85.5330 85.6459 85.6799 85.7723 85.8881 86.0787 86.2144 86.3901 86.4817 86.6622 86.7265 86.9695 87.0891 87.4568 87.5067 87.6027 87.7520 87.9473 88.1055 88.3413 88.4449 88.5203 88.5751 88.6499 88.7179 89.0302 89.0464 89.1308 89.3592 89.4992 89.6073 89.8141 89.9668 90.0446 90.2722 90.3151 90.4265 90.7281 90.8612 91.0020 91.2499 91.2796 91.5175 91.5509 91.8816 91.9023 92.0150 92.2339 92.4554 92.6166 92.7129 92.8351 93.0348 93.2548 93.3052 93.6059 93.7453 93.7655 93.8889 93.9716 94.1035 94.1627 94.3255 94.3658 94.4116 94.6979 94.7161 94.8698 95.0056 95.1330 95.1728 95.4128 95.5296 95.6875 95.9768 96.1119 96.2436 96.4864 96.6123 96.7210 96.8648 96.9849 97.1894 97.2151 97.3822 97.6152 97.7861 97.8640 97.9647 98.1822 98.3245 98.5142 98.6152 98.7996 98.8985 98.9752 99.0851 99.1696 99.2459 99.4658 99.5149 99.6320 99.9271 100.0081 100.0718 100.1015 100.2528 100.4259 100.5775 100.7327 100.7971 101.0492 101.0753 101.4689 101.6276 101.7672 102.0563 102.1580 102.4364 102.6766 102.8238 102.9965 103.0922 103.4174 103.5585 103.7901 103.8123 103.9863 104.1080 104.2432 104.4806 104.5776 104.9335 105.0677 105.2161 105.3566 105.4887 105.7068 105.9012 105.9486 106.0406 106.1380 106.4846 106.5581 106.7503 106.9924 107.1528 107.4009 107.7152 107.9299 108.0606 108.2600 108.3991 108.4686 108.5665 108.7239 108.9080 109.2429 109.3785 109.4339 109.6964 109.7504 109.8739 110.0034 110.1538 110.3040 110.4330 110.4524 110.6245 110.7402 110.8251 110.9253 111.0008 111.2055 111.3320 111.5157 111.6481 111.8310 112.1523 112.2568 112.4954 112.6573 112.6825 112.8142 112.9363 113.0721 113.2067 113.2431 113.5025 113.5656 113.7492 113.9062 114.1895 114.3071 114.3143 114.5395 114.6333 114.7149 114.7515 114.9704 115.0718 115.2432 115.3016 115.3372 115.5957 115.6850 115.8875 116.0674 116.2132 116.2984 116.5339 116.6020 116.8137 116.8445 117.0345 117.1750 117.2946 117.4013 117.5761 117.7529 117.9693 118.1488 118.3498 118.4418 118.5171 118.6930 118.7628 118.9420 119.1223 119.3710 119.4154 119.7105 119.8605 120.0155 120.0948 120.2288 120.3726 120.6921 120.8083 120.9080 121.0838 121.3708 121.5373 121.6991 121.7886 122.0867 122.2746 122.3539 122.4460 122.6207 122.9541 123.1612 123.3796 123.4904 123.7157 124.1493 124.2142 124.4739 124.8666 125.4363 125.6043 125.7815 125.8310 126.0404 126.2920 126.3305 126.8296 127.0542 127.4336 127.5456 127.6913 127.8970 128.0521 128.1822 128.4695 128.5623 128.7440 128.7567 129.1727 129.2828 129.5938 129.7951 130.0050 130.2712 130.5507 130.7405 130.8853 131.1488 131.3575 131.8217 131.9553 132.2589 132.4232 132.4994 132.6327 132.7346 132.8584 132.9329 133.0385 133.2748 133.4892 133.8362 133.9503 134.0703 134.1992 134.6050 134.9089 134.9207 135.3143 135.8036 136.2448 136.3286 136.3877 136.9602 137.0883 137.1636 137.5603 137.5844 137.7452 138.1008 138.3576 138.7798 138.9267 139.3739 139.4258 139.5882 139.9883 140.2491 140.4999 140.8045 141.1841 141.2476 141.4526 141.7234 142.0014 142.2738 142.5543 142.7638 142.8899 143.4065 143.7532 143.9912 144.1823 144.3093 144.5476 144.6274 145.0127 145.1130 145.2508 145.4057 145.5606 145.7022 146.0049 146.2997 146.5287 146.8194 147.1208 147.1934 147.5608 147.5920 147.7284 147.7976 147.9160 148.1402 148.4071 148.5713 148.6370 148.7047 148.8760 149.0234 149.1111 149.3985 149.4756 149.7593 149.9554 150.0123 150.1142 150.3303 150.4690 151.1063 151.2966 151.3432 151.6155 151.8538 152.0826 152.1459 152.3744 152.7513 152.8887 153.1111 153.3258 153.4667 153.6220 153.9164 153.9653 154.1842 154.4238 154.7759 154.8961 155.3498 155.3940 156.0071 156.2228 156.6649 156.8325 156.9011 157.3216 157.4792 157.6044 157.7582 157.7996 158.0326 158.1067 158.2181 158.6106 158.8878 158.9704 159.0600 159.5358 159.9399 160.0068 160.4084 160.6150 160.9372 161.7694 162.1769 162.3119 162.5931 163.4991 164.9910 165.5656 166.4387 167.8456 168.3538 169.5486 169.7612 171.1121 172.8473 173.2855 173.6010 175.4986 177.3391 177.9568 178.4294 178.6880 179.2406 181.2556 181.4761 181.7855 184.1667 185.2991 186.4944 186.9932 188.2930 189.5068 190.0453 193.6646 194.4806 196.1165 196.1633 199.1016 200.0418 206.7165 208.1341 618.3062 631.2463 631.6402 633.4992 634.9318 636.4742 636.7289 637.6148 638.4956 643.2814 645.7951 646.2238 646.9774 647.0705 648.0668 648.6378 649.1605 659.1103 903.2580 906.6831 1198.8282 1200.9215 1212.5070</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.540312 -0.335778 -0.523298 -0.190180 -0.277002 0.099266 0.063141 0.280558 0.186877 -0.314092 -0.298028 0.001138 -0.277877 0.525336 -0.202332 -0.167055 -0.011820 -0.194174 -0.169862 0.160181 -0.207477 -0.253154 -0.265139 0.111081 0.043169 0.074343 0.102101 0.082976 0.098654 0.098688 0.080966 0.096382 0.175086 0.180245 0.092267 0.100063 0.102747 0.139779 0.139760 0.139103 0.140361 0.065824 0.091013 0.102169 0.099967 0.088151 0.096454 0.090817 0.098623 0.087080 0.093215</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">8.5403 8.3358 8.5233 7.1902 7.2770 5.9007 5.9369 5.7194 5.8131 6.3141 6.2980 5.9989 6.2779 5.4747 6.2023 6.1671 6.0118 6.1942 6.1699 5.8398 6.2075 6.2532 6.2651 0.8889 0.9568 0.9257 0.8979 0.9170 0.9013 0.9013 0.9190 0.9036 0.8249 0.8198 0.9077 0.8999 0.8973 0.8602 0.8602 0.8609 0.8596 0.9342 0.9090 0.8978 0.9000 0.9118 0.9035 0.9092 0.9014 0.9129 0.9068</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.5403 -0.3358 -0.5233 -0.1902 -0.2770 0.0993 0.0631 0.2806 0.1869 -0.3141 -0.2980 0.0011 -0.2779 0.5253 -0.2023 -0.1671 -0.0118 -0.1942 -0.1699 0.1602 -0.2075 -0.2532 -0.2651 0.1111 0.0432 0.0743 0.1021 0.0830 0.0987 0.0987 0.0810 0.0964 0.1751 0.1802 0.0923 0.1001 0.1027 0.1398 0.1398 0.1391 0.1404 0.0658 0.0910 0.1022 0.1000 0.0882 0.0965 0.0908 0.0986 0.0871 0.0932</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">1.9822 2.0774 1.9853 3.1997 3.1642 3.8007 3.8224 4.2784 3.7488 3.9427 3.9381 3.5762 3.9518 4.3012 3.9729 3.9748 3.7343 3.9639 3.9255 3.8308 3.9023 3.9367 3.9000 1.0426 1.0413 1.0430 1.0040 1.0081 1.0028 1.0040 1.0041 1.0093 1.0247 1.0200 1.0006 1.0058 1.0068 1.0029 1.0045 1.0014 1.0010 1.0217 1.0053 0.9940 0.9970 1.0064 1.0082 1.0055 1.0073 1.0073 1.0194</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">1.9822 2.0774 1.9853 3.1997 3.1642 3.8007 3.8224 4.2784 3.7488 3.9427 3.9381 3.5762 3.9518 4.3012 3.9729 3.9748 3.7343 3.9639 3.9255 3.8308 3.9023 3.9367 3.9000 1.0426 1.0413 1.0430 1.0040 1.0081 1.0028 1.0040 1.0041 1.0093 1.0247 1.0200 1.0006 1.0058 1.0068 1.0029 1.0045 1.0014 1.0010 1.0217 1.0053 0.9940 0.9970 1.0064 1.0082 1.0055 1.0073 1.0073 1.0194</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-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="51">1.8598 1.1755 0.8523 1.8199 1.3230 0.8540 0.9451 0.8576 1.2474 0.9567 0.9241 0.9683 0.9852 0.9330 0.9453 1.0056 0.8774 0.9663 1.0241 0.9974 0.9890 0.9939 0.9925 0.9822 0.9902 1.3293 1.3808 0.9761 0.9909 0.9977 1.5023 0.9783 1.4561 0.9830 1.3634 1.3903 0.9492 0.9915 0.9874 0.9599 0.9575 1.0073 0.9989 0.9777 0.9883 0.9864 0.9936 0.9862 0.9873 0.9846 0.9881</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="51">0 7 1 13 1 19 2 13 3 7 3 8 3 32 4 5 4 13 4 33 5 6 5 7 5 23 6 9 6 10 6 24 8 11 8 12 8 25 9 26 9 27 9 28 10 29 10 30 10 31 11 14 11 15 12 34 12 35 12 36 14 17 14 37 15 18 15 38 16 17 16 18 16 20 17 39 18 40 19 21 19 22 19 41 20 42 20 43 20 44 21 45 21 46 21 47 22 48 22 49 22 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024360187</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1038.191013969063</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">2.38156 -2.62804 -0.24648 9.72198 -8.28370 1.43828 7.24416 -4.83055 2.41360</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.82044</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.16899</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
