<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.3</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">19s6p3d2f 6s3p2d 19s6p3d2f 21s6p3d2f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s4p3d2f 4s3p2d 5s4p3d2f 5s4p3d2f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">C H H C C H C H C N H C H H C C H C H C N H C H H C C H C H C N H Li</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="34">1 2 2 1 1 2 1 2 1 3 2 1 2 2 1 1 2 1 2 1 3 2 1 2 2 1 1 2 1 2 1 3 2 4</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-2.448115"
                        y3="1.413522"
                        z3="0.543708"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.256972"
                        y3="1.880638"
                        z3="-0.011764"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-2.657108"
                        y3="1.5343"
                        z3="1.612248"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.135265"
                        y3="2.053551"
                        z3="0.182323"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.711851"
                        y3="2.719655"
                        z3="-0.941897"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.350977"
                        y3="3.135077"
                        z3="-1.703056"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71185"
                        y3="2.719656"
                        z3="-0.941896"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.350977"
                        y3="3.135078"
                        z3="-1.703055"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.135265"
                        y3="2.053551"
                        z3="0.182323"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.0000"
                        y3="1.654388"
                        z3="0.854116"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.0000"
                        y3="1.306482"
                        z3="1.825889"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.448115"
                        y3="1.413522"
                        z3="0.543707"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.657106"
                        y3="1.5343"
                        z3="1.612248"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.256972"
                        y3="1.880638"
                        z3="-0.011763"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.346362"
                        y3="-0.04348"
                        z3="0.182417"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.713262"
                        y3="-0.743849"
                        z3="-0.940793"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.393747"
                        y3="-0.39851"
                        z3="-1.701124"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.001245"
                        y3="-1.976748"
                        z3="-0.94128"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.042516"
                        y3="-2.738331"
                        z3="-1.702007"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.210874"
                        y3="-2.00967"
                        z3="0.181648"/>
                  <atom elementType="N"
                        id="a21"
                        x3="1.43175"
                        y3="-0.826524"
                        z3="0.853164"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.130249"
                        y3="-0.652776"
                        z3="1.824961"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.0000"
                        y3="-2.826627"
                        z3="0.542348"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0000"
                        y3="-3.068735"
                        z3="1.61074"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0000"
                        y3="-3.760321"
                        z3="-0.013715"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.210874"
                        y3="-2.00967"
                        z3="0.181649"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.001245"
                        y3="-1.976748"
                        z3="-0.941279"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.042517"
                        y3="-2.738332"
                        z3="-1.702006"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.713261"
                        y3="-0.743849"
                        z3="-0.940794"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.393746"
                        y3="-0.398509"
                        z3="-1.701125"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.346361"
                        y3="-0.04348"
                        z3="0.182418"/>
                  <atom elementType="N"
                        id="a32"
                        x3="-1.43175"
                        y3="-0.826524"
                        z3="0.853164"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.130249"
                        y3="-0.652776"
                        z3="1.824961"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="-0.000001"
                        y3="0.001101"
                        z3="-0.557166"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a10" order="S"/>
                  <bond atomRefs2="a34 a21" order="S"/>
                  <bond atomRefs2="a34 a32" order="S"/>
               </bondArray>
               <formula concise="C15H15LiN3">
                  <atomArray count="15 15 1 3" elementType="C H Li N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">229.12159999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15N3.Li/c1-2-11-8-13-5-6-15(18-13)9-14-4-3-12(17-14)7-10(1)16-11;/h1-6,16-18H,7-9H2;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,29,27,16,18,1,12,23,4,9,31,15,26,20,10,32,21;34/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:34CHHC3C3HC3HC3N4HCHHC3C3HC3HC3N4HCHHC3C3HC3HC3N4HLi3/rB:s1;s1;s1;s4;s5;s5;s7;s7;s4s9;s10;s9;s12;s12;s12;s15;s16;s16;s18;s18;s15s20;s21;s20;s23;s23;s23;s26;s27;s27;s29;s1s29;s26s31;s32;s10s21s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Hartree-Fock(GTOs)</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">sp_mp2_nori_camb3lyp_augccpvtz</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</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">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">129</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1219</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1400.3160116943 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">0</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">15</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">2.000e-06</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-09</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">0.0000</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">0.8500</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">0.0300</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">512</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">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 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">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 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-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.858e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.160 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">0.195 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.362 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.448115"
                                 y3="1.413522"
                                 z3="0.543708">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-3.256972"
                                 y3="1.880638"
                                 z3="-0.011764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="-2.657108"
                                 y3="1.5343"
                                 z3="1.612248">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.135265"
                                 y3="2.053551"
                                 z3="0.182323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.711851"
                                 y3="2.719655"
                                 z3="-0.941897">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-1.350977"
                                 y3="3.135077"
                                 z3="-1.703056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.71185"
                                 y3="2.719656"
                                 z3="-0.941896">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="1.350977"
                                 y3="3.135078"
                                 z3="-1.703055">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.135265"
                                 y3="2.053551"
                                 z3="0.182323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.0000"
                                 y3="1.654388"
                                 z3="0.854116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.0000"
                                 y3="1.306482"
                                 z3="1.825889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.448115"
                                 y3="1.413522"
                                 z3="0.543707">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.657106"
                                 y3="1.5343"
                                 z3="1.612248">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.256972"
                                 y3="1.880638"
                                 z3="-0.011763">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.346362"
                                 y3="-0.04348"
                                 z3="0.182417">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.713262"
                                 y3="-0.743849"
                                 z3="-0.940793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.393747"
                                 y3="-0.39851"
                                 z3="-1.701124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.001245"
                                 y3="-1.976748"
                                 z3="-0.94128">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.042516"
                                 y3="-2.738331"
                                 z3="-1.702007">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.210874"
                                 y3="-2.00967"
                                 z3="0.181648">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="1.43175"
                                 y3="-0.826524"
                                 z3="0.853164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.130249"
                                 y3="-0.652776"
                                 z3="1.824961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.0000"
                                 y3="-2.826627"
                                 z3="0.542348">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0000"
                                 y3="-3.068735"
                                 z3="1.61074">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0000"
                                 y3="-3.760321"
                                 z3="-0.013715">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-1.210874"
                                 y3="-2.00967"
                                 z3="0.181649">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.001245"
                                 y3="-1.976748"
                                 z3="-0.941279">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.042517"
                                 y3="-2.738332"
                                 z3="-1.702006">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.713261"
                                 y3="-0.743849"
                                 z3="-0.940794">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.393746"
                                 y3="-0.398509"
                                 z3="-1.701125">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-2.346361"
                                 y3="-0.04348"
                                 z3="0.182418">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a32"
                                 x3="-1.43175"
                                 y3="-0.826524"
                                 z3="0.853164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.130249"
                                 y3="-0.652776"
                                 z3="1.824961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="Li"
                                 id="a34"
                                 x3="-0.000001"
                                 y3="0.001101"
                                 z3="-0.557166">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">3</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a26 a32" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a32 a33" order="S"/>
                           <bond atomRefs2="a34 a10" order="S"/>
                           <bond atomRefs2="a34 a21" order="S"/>
                           <bond atomRefs2="a34 a32" order="S"/>
                        </bondArray>
                        <formula concise="C15H15LiN3">
                           <atomArray count="15 15 1 3" elementType="C H Li N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">229.12159999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H15N3.Li/c1-2-11-8-13-5-6-15(18-13)9-14-4-3-12(17-14)7-10(1)16-11;/h1-6,16-18H,7-9H2;">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,29,27,16,18,1,12,23,4,9,31,15,26,20,10,32,21;34/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:34CHHC3C3HC3HC3N4HCHHC3C3HC3HC3N4HCHHC3C3HC3HC3N4HLi3/rB:s1;s1;s1;s4;s5;s5;s7;s7;s4s9;s10;s9;s12;s12;s12;s15;s16;s16;s18;s18;s15s20;s21;s20;s23;s23;s23;s26;s27;s27;s29;s1s29;s26s31;s32;s10s21s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">2</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="8">MP2 aug-cc-pVTZ NORI SP SlowConv VeryTightSCF defgrid3 NBO</array>
                     <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 20</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 512</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">diismaxeq 15</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">nbo</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                     </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="C"
                        id="a1"
                        x3="-2.448115"
                        y3="1.413522"
                        z3="0.543708"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.256972"
                        y3="1.880638"
                        z3="-0.011764"/>
                  <atom elementType="H"
                        id="a3"
                        x3="-2.657108"
                        y3="1.5343"
                        z3="1.612248"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.135265"
                        y3="2.053551"
                        z3="0.182323"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.711851"
                        y3="2.719655"
                        z3="-0.941897"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.350977"
                        y3="3.135077"
                        z3="-1.703056"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.71185"
                        y3="2.719656"
                        z3="-0.941896"/>
                  <atom elementType="H"
                        id="a8"
                        x3="1.350977"
                        y3="3.135078"
                        z3="-1.703055"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.135265"
                        y3="2.053551"
                        z3="0.182323"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.0000"
                        y3="1.654388"
                        z3="0.854116"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.0000"
                        y3="1.306482"
                        z3="1.825889"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.448115"
                        y3="1.413522"
                        z3="0.543707"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.657106"
                        y3="1.5343"
                        z3="1.612248"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.256972"
                        y3="1.880638"
                        z3="-0.011763"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.346362"
                        y3="-0.04348"
                        z3="0.182417"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.713262"
                        y3="-0.743849"
                        z3="-0.940793"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.393747"
                        y3="-0.39851"
                        z3="-1.701124"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.001245"
                        y3="-1.976748"
                        z3="-0.94128"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.042516"
                        y3="-2.738331"
                        z3="-1.702007"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.210874"
                        y3="-2.00967"
                        z3="0.181648"/>
                  <atom elementType="N"
                        id="a21"
                        x3="1.43175"
                        y3="-0.826524"
                        z3="0.853164"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.130249"
                        y3="-0.652776"
                        z3="1.824961"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.0000"
                        y3="-2.826627"
                        z3="0.542348"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0000"
                        y3="-3.068735"
                        z3="1.61074"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0000"
                        y3="-3.760321"
                        z3="-0.013715"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-1.210874"
                        y3="-2.00967"
                        z3="0.181649"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.001245"
                        y3="-1.976748"
                        z3="-0.941279"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.042517"
                        y3="-2.738332"
                        z3="-1.702006"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.713261"
                        y3="-0.743849"
                        z3="-0.940794"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.393746"
                        y3="-0.398509"
                        z3="-1.701125"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-2.346361"
                        y3="-0.04348"
                        z3="0.182418"/>
                  <atom elementType="N"
                        id="a32"
                        x3="-1.43175"
                        y3="-0.826524"
                        z3="0.853164"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.130249"
                        y3="-0.652776"
                        z3="1.824961"/>
                  <atom elementType="Li"
                        id="a34"
                        x3="-0.000001"
                        y3="0.001101"
                        z3="-0.557166"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a32" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a34 a10" order="S"/>
                  <bond atomRefs2="a34 a21" order="S"/>
                  <bond atomRefs2="a34 a32" order="S"/>
               </bondArray>
               <formula concise="C15H15LiN3">
                  <atomArray count="15 15 1 3" elementType="C H Li N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">229.12159999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H15N3.Li/c1-2-11-8-13-5-6-15(18-13)9-14-4-3-12(17-14)7-10(1)16-11;/h1-6,16-18H,7-9H2;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,29,27,16,18,1,12,23,4,9,31,15,26,20,10,32,21;34/E:(1,2,3,4,5,6)(7,8,9)(10,11,12,13,14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,15.3;/rA:34CHHC3C3HC3HC3N4HCHHC3C3HC3HC3N4HCHHC3C3HC3HC3N4HLi3/rB:s1;s1;s1;s4;s5;s5;s7;s7;s4s9;s10;s9;s12;s12;s12;s15;s16;s16;s18;s18;s15s20;s21;s20;s23;s23;s23;s26;s27;s27;s29;s1s29;s26s31;s32;s10s21s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-747.71417059</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1400.31601169</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2148.03018228</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-3793.25734430</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1645.22716202</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1494.70968535</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">746.99551476</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00096206</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.750660</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000660</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomicchargesspin">
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                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">C H H C C H C H C N H C H H C C H C H C N H C H H C C H C H C N H Li</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="34">0.007115 0.256654 0.393468 0.620706 -1.018571 0.565728 -1.018570 0.565722 0.620708 -0.137092 -0.376607 0.007121 0.393466 0.256657 0.621089 -1.020180 0.564621 -1.019389 0.564566 0.622113 -0.136469 -0.377426 0.006960 0.393458 0.256654 0.622104 -1.019401 0.564567 -1.020176 0.564624 0.621071 -0.136466 -0.377427 -1.431399</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="34">-0.111288 -0.001861 -0.071602 0.115490 -0.024174 -0.001773 -0.024171 -0.001773 0.115483 0.089818 0.407963 -0.111284 -0.071602 -0.001861 0.115406 -0.023988 -0.001784 -0.024284 -0.001801 0.115398 0.089426 0.408560 -0.111389 -0.071749 -0.001850 0.115396 -0.024284 -0.001802 -0.023989 -0.001784 0.115412 0.089424 0.408559 -0.476241</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="34">C H H C C H C H C N H C H H C C H C H C N H C H H C C H C H C N H Li</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="34">0.389630 -0.131654 -0.134331 -0.099855 0.303430 -0.153540 0.303430 -0.153539 -0.099855 0.604235 -0.289026 0.389630 -0.134330 -0.131655 -0.099997 0.303207 -0.153696 0.303229 -0.153704 -0.100001 0.604063 -0.289056 0.389578 -0.134316 -0.131679 -0.100002 0.303228 -0.153703 0.303208 -0.153695 -0.099997 0.604062 -0.289056 -1.614242</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="34">0.018465 0.001943 0.020522 0.015057 0.001167 0.001271 0.001167 0.001271 0.015057 0.059509 0.154764 0.018465 0.020522 0.001943 0.015074 0.001177 0.001270 0.001175 0.001269 0.015072 0.059493 0.154764 0.018447 0.020489 0.001940 0.015072 0.001175 0.001269 0.001177 0.001270 0.015074 0.059493 0.154764 0.129413</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="34">C H H C C H C H C N H C H H C C H C H C N H C H H C C H C H C N H Li</array>
                     <array dataType="xsd:double" dictRef="o:na" size="34">5.9929 0.7433 0.6065 5.3793 7.0186 0.4343 7.0186 0.4343 5.3793 7.1371 1.3766 5.9929 0.6065 0.7433 5.3789 7.0202 0.4354 7.0194 0.4354 5.3779 7.1365 1.3774 5.9930 0.6065 0.7433 5.3779 7.0194 0.4354 7.0202 0.4354 5.3789 7.1365 1.3774 4.4314</array>
                     <array dataType="xsd:double" dictRef="o:za" size="34">6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 1.0000 3.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="34">0.0071 0.2567 0.3935 0.6207 -1.0186 0.5657 -1.0186 0.5657 0.6207 -0.1371 -0.3766 0.0071 0.3935 0.2567 0.6211 -1.0202 0.5646 -1.0194 0.5646 0.6221 -0.1365 -0.3774 0.0070 0.3935 0.2567 0.6221 -1.0194 0.5646 -1.0202 0.5646 0.6211 -0.1365 -0.3774 -1.4314</array>
                     <array dataType="xsd:double" dictRef="o:va" size="34">2.9258 0.8951 0.7647 2.3705 3.0331 0.7045 3.0331 0.7046 2.3705 3.2010 1.6525 2.9258 0.7647 0.8951 2.3670 3.0339 0.7063 3.0336 0.7066 2.3659 3.1986 1.6532 2.9252 0.7646 0.8951 2.3659 3.0336 0.7066 3.0339 0.7063 2.3670 3.1986 1.6532 1.9617</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="34">2.9130 0.8951 0.7598 2.3574 3.0326 0.7045 3.0326 0.7046 2.3574 3.1968 1.4742 2.9130 0.7598 0.8951 2.3539 3.0335 0.7063 3.0332 0.7066 2.3528 3.1945 1.4744 2.9123 0.7597 0.8951 2.3528 3.0332 0.7066 3.0334 0.7063 2.3540 3.1945 1.4744 1.7525</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="34">0.0128 0.0000 0.0049 0.0131 0.0004 0.0000 0.0004 0.0000 0.0131 0.0042 0.1783 0.0128 0.0049 0.0000 0.0130 0.0004 0.0000 0.0004 0.0000 0.0130 0.0041 0.1789 0.0128 0.0049 0.0000 0.0130 0.0004 0.0000 0.0004 0.0000 0.0130 0.0041 0.1789 0.2093</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="99">1.0369 1.0470 0.6842 -0.1437 -0.1094 0.6832 -0.1439 0.1054 0.9371 -0.4863 0.8522 0.1510 0.1634 0.1236 0.1253 0.1260 0.7305 1.5168 -0.1110 0.3289 0.7305 0.9371 -0.1110 0.3288 0.8522 0.1510 0.6842 0.1253 0.1260 0.1634 0.1236 1.1069 0.1255 0.1255 0.3324 -0.1437 0.1258 0.1231 0.4038 -0.1093 0.1231 0.1258 0.4038 -0.5813 1.0470 1.0369 0.6833 -0.1439 -0.1094 0.1054 0.9357 -0.4868 0.8523 0.1509 0.1625 0.1236 0.7327 1.5180 -0.1110 0.3282 0.7331 0.9358 -0.1109 0.3282 0.8525 0.1512 0.6830 0.1255 0.1259 1.1074 0.1255 0.3304 -0.1441 0.1259 0.1236 0.4044 -0.5828 1.0475 1.0369 0.6830 -0.1441 0.1053 0.9358 -0.4868 0.8525 0.1513 0.7331 1.5180 -0.1109 0.3282 0.7327 0.9357 -0.1110 0.3282 0.8523 0.1509 1.1074 0.3304 -0.5828</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="99">0 1 0 2 0 3 0 10 0 21 0 30 0 32 2 33 3 4 3 8 3 9 3 10 3 19 3 21 3 31 3 32 4 5 4 6 4 9 4 33 6 7 6 8 6 9 6 33 8 9 8 10 8 11 8 20 8 21 8 25 8 32 9 10 9 14 9 30 9 33 10 11 10 14 10 19 10 21 10 22 10 25 10 30 10 32 10 33 11 12 11 13 11 14 11 21 11 32 12 33 14 15 14 19 14 20 14 21 14 30 14 32 15 16 15 17 15 20 15 33 17 18 17 19 17 20 17 33 19 20 19 21 19 22 19 31 19 32 20 21 20 25 20 33 21 22 21 25 21 30 21 32 21 33 22 23 22 24 22 25 22 32 23 33 25 26 25 30 25 31 25 32 26 27 26 28 26 31 26 33 28 29 28 30 28 31 28 33 30 31 30 32 31 32 31 33 32 33</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mp2" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">-750.847307825</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-750.847307824580</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.00000 0.00000 0.00000 -0.00353 0.00517 0.00164 0.73020 -4.45843 -3.72823</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.72823</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">9.47640</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
