<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">6.0.0</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="3">1 2 3</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="3">11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="3">5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="32">N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="32">1 2 3 2 3 2 3 2 3 2 2 2 3 1 2 1 2 3 2 3 2 1 2 2 3 2 3 2 3 2 3 1</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="4.541562"
                        y3="0.848997"
                        z3="0.000391"/>
                  <atom elementType="C"
                        id="a2"
                        x3="5.849104"
                        y3="0.544426"
                        z3="0.000536"/>
                  <atom elementType="H"
                        id="a3"
                        x3="6.533916"
                        y3="1.400011"
                        z3="0.000803"/>
                  <atom elementType="C"
                        id="a4"
                        x3="6.321164"
                        y3="-0.776155"
                        z3="0.000357"/>
                  <atom elementType="H"
                        id="a5"
                        x3="7.387179"
                        y3="-0.978351"
                        z3="0.00048"/>
                  <atom elementType="C"
                        id="a6"
                        x3="5.392701"
                        y3="-1.814506"
                        z3="0.000022"/>
                  <atom elementType="H"
                        id="a7"
                        x3="5.725245"
                        y3="-2.851962"
                        z3="-0.000121"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.03283"
                        y3="-1.515325"
                        z3="-0.000126"/>
                  <atom elementType="H"
                        id="a9"
                        x3="3.272569"
                        y3="-2.299389"
                        z3="-0.000366"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.643919"
                        y3="-0.166025"
                        z3="0.000066"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.239895"
                        y3="0.224092"
                        z3="-0.000089"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.715859"
                        y3="1.526684"
                        z3="-0.000437"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.232926"
                        y3="2.466559"
                        z3="-0.00066"/>
                  <atom elementType="N"
                        id="a14"
                        x3="0.33853"
                        y3="1.379542"
                        z3="-0.000474"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.058813"
                        y3="-0.049151"
                        z3="-0.000098"/>
                  <atom elementType="N"
                        id="a16"
                        x3="1.224472"
                        y3="-0.723608"
                        z3="0.000139"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.68943"
                        y3="2.293116"
                        z3="-0.000669"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.435544"
                        y3="3.35685"
                        z3="-0.000939"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.97252"
                        y3="1.813217"
                        z3="-0.000539"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.834459"
                        y3="2.487333"
                        z3="-0.000652"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.207795"
                        y3="0.39652"
                        z3="-0.000182"/>
                  <atom elementType="N"
                        id="a22"
                        x3="-1.226705"
                        y3="-0.495424"
                        z3="0.000021"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.590922"
                        y3="-0.139029"
                        z3="-0.000011"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.846509"
                        y3="-1.517917"
                        z3="-0.000767"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.016679"
                        y3="-2.230693"
                        z3="-0.001465"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.172438"
                        y3="-1.949211"
                        z3="-0.000542"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.400462"
                        y3="-3.015096"
                        z3="-0.001104"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.196806"
                        y3="-1.007523"
                        z3="0.000419"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-7.239275"
                        y3="-1.311641"
                        z3="0.000612"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-5.855153"
                        y3="0.353979"
                        z3="0.001139"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.620118"
                        y3="1.139135"
                        z3="0.001929"/>
                  <atom elementType="N"
                        id="a32"
                        x3="-4.5838"
                        y3="0.781078"
                        z3="0.000923"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
               </bondArray>
               <formula concise="C16H11N5">
                  <atomArray count="16 11 5" elementType="C H N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">262.20469999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C16H11N5/c1-3-8-17-12(5-1)14-7-10-21-11-15(20-16(21)19-14)13-6-2-4-9-18-13/h1-11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,6,28,4,24,8,19,30,2,17,12,23,10,21,11,15,32,1,22,16,14/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:32nN2C3HC3HC3HC3HC3C3C3HNC3N2C3HC3HC3N2C3C3HC3HC3HC3HN2/rB:s1;s2;s2;s4;s4;s6;s6;s8;s1s8;s10;s11;s12;s12;s14;s11s15;s14;s17;s17;s19;s19;s15s21;s21;s23;s24;s24;s26;s26;s28;s28;s30;s23s30;/rC:4.5416,.849,.0004;5.8491,.5444,.0005;6.5339,1.4,.0008;6.3212,-.7762,.0004;7.3872,-.9784,.0005;5.3927,-1.8145,0;5.7252,-2.852,-.0001;4.0328,-1.5153,-.0001;3.2726,-2.2994,-.0004;3.6439,-.166,.0001;2.2399,.2241,-.0001;1.7159,1.5267,-.0004;2.2329,2.4666,-.0007;.3385,1.3795,-.0005;.0588,-.0492,-.0001;1.2245,-.7236,.0001;-.6894,2.2931,-.0007;-.4355,3.3569,-.0009;-1.9725,1.8132,-.0005;-2.8345,2.4873,-.0007;-2.2078,.3965,-.0002;-1.2267,-.4954,0;-3.5909,-.139,0;-3.8465,-1.5179,-.0008;-3.0167,-2.2307,-.0015;-5.1724,-1.9492,-.0005;-5.4005,-3.0151,-.0011;-6.1968,-1.0075,.0004;-7.2393,-1.3116,.0006;-5.8552,.354,.0011;-6.6201,1.1391,.0019;-4.5838,.7811,.0009;</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">TPSS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">TPSS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1150</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">dpip_2</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">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">142</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">805</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1417.9782785765 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">50</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">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">0</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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</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>
               <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">TPSS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">TPSS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1150</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">dpip_2</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">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">142</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">805</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1425.8348928185 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">24</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">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">0</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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</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>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="4.541562"
                                 y3="0.848997"
                                 z3="0.000391">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="5.849104"
                                 y3="0.544426"
                                 z3="0.000536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a3"
                                 x3="6.533916"
                                 y3="1.400011"
                                 z3="0.000803">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="6.321164"
                                 y3="-0.776155"
                                 z3="0.000357">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="7.387179"
                                 y3="-0.978351"
                                 z3="0.00048">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="5.392701"
                                 y3="-1.814506"
                                 z3="0.000022">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="5.725245"
                                 y3="-2.851962"
                                 z3="-0.000121">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.03283"
                                 y3="-1.515325"
                                 z3="-0.000126">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.272569"
                                 y3="-2.299389"
                                 z3="-0.000366">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.643919"
                                 y3="-0.166025"
                                 z3="0.000066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.239895"
                                 y3="0.224092"
                                 z3="-0.000089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.715859"
                                 y3="1.526684"
                                 z3="-0.000437">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.232926"
                                 y3="2.466559"
                                 z3="-0.00066">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a14"
                                 x3="0.33853"
                                 y3="1.379542"
                                 z3="-0.000474">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.058813"
                                 y3="-0.049151"
                                 z3="-0.000098">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a16"
                                 x3="1.224472"
                                 y3="-0.723608"
                                 z3="0.000139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.68943"
                                 y3="2.293116"
                                 z3="-0.000669">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.435544"
                                 y3="3.35685"
                                 z3="-0.000939">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.97252"
                                 y3="1.813217"
                                 z3="-0.000539">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.834459"
                                 y3="2.487333"
                                 z3="-0.000652">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.207795"
                                 y3="0.39652"
                                 z3="-0.000182">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a22"
                                 x3="-1.226705"
                                 y3="-0.495424"
                                 z3="0.000021">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.590922"
                                 y3="-0.139029"
                                 z3="-0.000011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.846509"
                                 y3="-1.517917"
                                 z3="-0.000767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.016679"
                                 y3="-2.230693"
                                 z3="-0.001465">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.172438"
                                 y3="-1.949211"
                                 z3="-0.000542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.400462"
                                 y3="-3.015096"
                                 z3="-0.001104">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.196806"
                                 y3="-1.007523"
                                 z3="0.000419">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-7.239275"
                                 y3="-1.311641"
                                 z3="0.000612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-5.855153"
                                 y3="0.353979"
                                 z3="0.001139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.620118"
                                 y3="1.139135"
                                 z3="0.001929">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a32"
                                 x3="-4.5838"
                                 y3="0.781078"
                                 z3="0.000923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a32" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                        </bondArray>
                        <formula concise="C16H11N5">
                           <atomArray count="16 11 5" elementType="C H N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">262.20469999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C16H11N5/c1-3-8-17-12(5-1)14-7-10-21-11-15(20-16(21)19-14)13-6-2-4-9-18-13/h1-11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,6,28,4,24,8,19,30,2,17,12,23,10,21,11,15,32,1,22,16,14/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:32nN2C3HC3HC3HC3HC3C3C3HNC3N2C3HC3HC3N2C3C3HC3HC3HC3HN2/rB:s1;s2;s2;s4;s4;s6;s6;s8;s1s8;s10;s11;s12;s12;s14;s11s15;s14;s17;s17;s19;s19;s15s21;s21;s23;s24;s24;s26;s26;s28;s28;s30;s23s30;/rC:4.5416,.849,.0004;5.8491,.5444,.0005;6.5339,1.4,.0008;6.3212,-.7762,.0004;7.3872,-.9784,.0005;5.3927,-1.8145,0;5.7252,-2.852,-.0001;4.0328,-1.5153,-.0001;3.2726,-2.2994,-.0004;3.6439,-.166,.0001;2.2399,.2241,-.0001;1.7159,1.5267,-.0004;2.2329,2.4666,-.0007;.3385,1.3795,-.0005;.0588,-.0492,-.0001;1.2245,-.7236,.0001;-.6894,2.2931,-.0007;-.4355,3.3569,-.0009;-1.9725,1.8132,-.0005;-2.8345,2.4873,-.0007;-2.2078,.3965,-.0002;-1.2267,-.4954,0;-3.5909,-.139,0;-3.8465,-1.5179,-.0008;-3.0167,-2.2307,-.0015;-5.1724,-1.9492,-.0005;-5.4005,-3.0151,-.0011;-6.1968,-1.0075,.0004;-7.2393,-1.3116,.0006;-5.8552,.354,.0011;-6.6201,1.1391,.0019;-4.5838,.7811,.0009;</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="10">TPSS D3BJ TightOpt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF defgrid3 CPCM(Acetonitrile)</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3200</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">HFTyp UKS</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="4.51499"
                              y3="0.849654"
                              z3="0.000289"/>
                        <atom elementType="C"
                              id="a2"
                              x3="5.817191"
                              y3="0.535734"
                              z3="0.000376"/>
                        <atom elementType="H"
                              id="a3"
                              x3="6.503853"
                              y3="1.379207"
                              z3="0.000554"/>
                        <atom elementType="C"
                              id="a4"
                              x3="6.288829"
                              y3="-0.780062"
                              z3="0.000261"/>
                        <atom elementType="H"
                              id="a5"
                              x3="7.354903"
                              y3="-0.981867"
                              z3="0.000342"/>
                        <atom elementType="C"
                              id="a6"
                              x3="5.358172"
                              y3="-1.816468"
                              z3="0.000039"/>
                        <atom elementType="H"
                              id="a7"
                              x3="5.68601"
                              y3="-2.851675"
                              z3="-0.000063"/>
                        <atom elementType="C"
                              id="a8"
                              x3="4.00098"
                              y3="-1.510597"
                              z3="-0.000059"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.24331"
                              y3="-2.285901"
                              z3="-0.000231"/>
                        <atom elementType="C"
                              id="a10"
                              x3="3.61647"
                              y3="-0.161978"
                              z3="0.000075"/>
                        <atom elementType="C"
                              id="a11"
                              x3="2.210002"
                              y3="0.227752"
                              z3="-0.000038"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.700551"
                              y3="1.522674"
                              z3="-0.000378"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.21139"
                              y3="2.471407"
                              z3="-0.000619"/>
                        <atom elementType="N"
                              id="a14"
                              x3="0.340075"
                              y3="1.380807"
                              z3="-0.000372"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.065326"
                              y3="-0.028985"
                              z3="-0.000022"/>
                        <atom elementType="N"
                              id="a16"
                              x3="1.204033"
                              y3="-0.714081"
                              z3="0.000164"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-0.681738"
                              y3="2.289472"
                              z3="-0.000559"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.42326"
                              y3="3.341468"
                              z3="-0.00083"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.959851"
                              y3="1.811959"
                              z3="-0.00042"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.809788"
                              y3="2.480418"
                              z3="-0.000546"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.186233"
                              y3="0.402339"
                              z3="-0.000088"/>
                        <atom elementType="N"
                              id="a22"
                              x3="-1.195869"
                              y3="-0.484634"
                              z3="0.000096"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-3.568505"
                              y3="-0.132482"
                              z3="0.000032"/>
                        <atom elementType="C"
                              id="a24"
                              x3="-3.817757"
                              y3="-1.511008"
                              z3="-0.000682"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.990846"
                              y3="-2.211269"
                              z3="-0.001328"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-5.138547"
                              y3="-1.950345"
                              z3="-0.000537"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-5.360377"
                              y3="-3.013237"
                              z3="-0.001088"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-6.167108"
                              y3="-1.012094"
                              z3="0.000312"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-7.208258"
                              y3="-1.317672"
                              z3="0.000445"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-5.828179"
                              y3="0.344223"
                              z3="0.000977"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-6.594677"
                              y3="1.115699"
                              z3="0.001661"/>
                        <atom elementType="N"
                              id="a32"
                              x3="-4.563024"
                              y3="0.782074"
                              z3="0.000833"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a30 a32" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C16H11N5">
                        <atomArray count="16 11 5" elementType="C H N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">262.20469999999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C16H11N5/c1-3-8-17-12(5-1)14-7-10-21-11-15(20-16(21)19-14)13-6-2-4-9-18-13/h1-11H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,6,28,4,24,8,19,30,2,17,12,23,10,21,11,15,32,1,22,16,14/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:32nN2C3HC3HC3HC3HC3C3C3HNC3N2C3HC3HC3N2C3C3HC3HC3HC3HN2/rB:s1;s2;s2;s4;s4;s6;s6;s8;s1s8;s10;s11;s12;s12;s14;s11s15;s14;s17;s17;s19;s19;s15s21;s21;s23;s24;s24;s26;s26;s28;s28;s30;s23s30;/rC:4.515,.8497,.0003;5.8172,.5357,.0004;6.5039,1.3792,.0006;6.2888,-.7801,.0003;7.3549,-.9819,.0003;5.3582,-1.8165,0;5.686,-2.8517,-.0001;4.001,-1.5106,-.0001;3.2433,-2.2859,-.0002;3.6165,-.162,.0001;2.21,.2278,0;1.7006,1.5227,-.0004;2.2114,2.4714,-.0006;.3401,1.3808,-.0004;.0653,-.029,0;1.204,-.7141,.0002;-.6817,2.2895,-.0006;-.4233,3.3415,-.0008;-1.9599,1.812,-.0004;-2.8098,2.4804,-.0005;-2.1862,.4023,-.0001;-1.1959,-.4846,.0001;-3.5685,-.1325,0;-3.8178,-1.511,-.0007;-2.9908,-2.2113,-.0013;-5.1385,-1.9503,-.0005;-5.3604,-3.0132,-.0011;-6.1671,-1.0121,.0003;-7.2083,-1.3177,.0004;-5.8282,.3442,.001;-6.5947,1.1157,.0017;-4.563,.7821,.0008;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="4.513028"
                              y3="0.849607"
                              z3="0.000179"/>
                        <atom elementType="C"
                              id="a2"
                              x3="5.812912"
                              y3="0.528984"
                              z3="0.000226"/>
                        <atom elementType="H"
                              id="a3"
                              x3="6.505544"
                              y3="1.366994"
                              z3="0.000322"/>
                        <atom elementType="C"
                              id="a4"
                              x3="6.283618"
                              y3="-0.785112"
                              z3="0.000162"/>
                        <atom elementType="H"
                              id="a5"
                              x3="7.349615"
                              y3="-0.986874"
                              z3="0.000208"/>
                        <atom elementType="C"
                              id="a6"
                              x3="5.350437"
                              y3="-1.820313"
                              z3="0.000039"/>
                        <atom elementType="H"
                              id="a7"
                              x3="5.674814"
                              y3="-2.856209"
                              z3="-0.000019"/>
                        <atom elementType="C"
                              id="a8"
                              x3="3.994693"
                              y3="-1.5087"
                              z3="-0.000015"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.235276"
                              y3="-2.281175"
                              z3="-0.000116"/>
                        <atom elementType="C"
                              id="a10"
                              x3="3.612874"
                              y3="-0.159877"
                              z3="0.000059"/>
                        <atom elementType="C"
                              id="a11"
                              x3="2.202781"
                              y3="0.228556"
                              z3="-0.000005"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.698882"
                              y3="1.521973"
                              z3="-0.000267"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.201258"
                              y3="2.475646"
                              z3="-0.000473"/>
                        <atom elementType="N"
                              id="a14"
                              x3="0.340335"
                              y3="1.384503"
                              z3="-0.000261"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.064743"
                              y3="-0.014741"
                              z3="0.000024"/>
                        <atom elementType="N"
                              id="a16"
                              x3="1.195642"
                              y3="-0.708115"
                              z3="0.000186"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-0.681491"
                              y3="2.290848"
                              z3="-0.000435"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.41751"
                              y3="3.340572"
                              z3="-0.000666"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.959884"
                              y3="1.81402"
                              z3="-0.000326"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.805698"
                              y3="2.485676"
                              z3="-0.000448"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.184254"
                              y3="0.407216"
                              z3="-0.000054"/>
                        <atom elementType="N"
                              id="a22"
                              x3="-1.187521"
                              y3="-0.477058"
                              z3="0.000113"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-3.566379"
                              y3="-0.126894"
                              z3="0.000023"/>
                        <atom elementType="C"
                              id="a24"
                              x3="-3.810623"
                              y3="-1.506567"
                              z3="-0.00059"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.980042"
                              y3="-2.201024"
                              z3="-0.001142"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-5.127877"
                              y3="-1.953303"
                              z3="-0.000493"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-5.344831"
                              y3="-3.016753"
                              z3="-0.000975"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-6.160751"
                              y3="-1.017693"
                              z3="0.000217"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-7.201112"
                              y3="-1.325278"
                              z3="0.000316"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-5.825128"
                              y3="0.336864"
                              z3="0.000782"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-6.598008"
                              y3="1.101178"
                              z3="0.001342"/>
                        <atom elementType="N"
                              id="a32"
                              x3="-4.563275"
                              y3="0.783582"
                              z3="0.000682"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a30 a32" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C16H11N5">
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                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a30 a32" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C16H11N5">
                        <atomArray count="16 11 5" elementType="C H N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">262.20469999999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C16H11N5/c1-3-8-17-12(5-1)14-7-10-21-11-15(20-16(21)19-14)13-6-2-4-9-18-13/h1-11H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,6,28,4,24,8,19,30,2,17,12,23,10,21,11,15,32,1,22,16,14/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:32nN2C3HC3HC3HC3HC3C3C3HNC3N2C3HC3HC3N2C3C3HC3HC3HC3HN2/rB:s1;s2;s2;s4;s4;s6;s6;s8;s1s8;s10;s11;s12;s12;s14;s11s15;s14;s17;s17;s19;s19;s15s21;s21;s23;s24;s24;s26;s26;s28;s28;s30;s23s30;/rC:4.5157,.85,0;5.8144,.5247,0;6.514,1.3579,0;6.2841,-.7899,-.0001;7.3504,-.9897,-.0001;5.3496,-1.8248,-.0001;5.6709,-2.8618,-.0001;3.995,-1.5081,0;3.2327,-2.2787,0;3.6153,-.1587,0;2.2034,.2275,0;1.7046,1.5239,0;2.1881,2.487,0;.3418,1.3879,0;.0628,-.0052,0;1.1941,-.7064,0;-.6829,2.2937,0;-.4137,3.3427,0;-1.9612,1.8156,0;-2.8011,2.496,0;-2.1875,.4089,0;-1.1887,-.4745,0;-3.5691,-.1242,0;-3.8103,-1.5054,-.0001;-2.9745,-2.1946,-.0002;-5.1251,-1.9575,-.0002;-5.3394,-3.0216,-.0002;-6.1602,-1.0225,-.0001;-7.2006,-1.3301,-.0001;-5.8271,.3323,0;-6.6064,1.091,.0001;-4.5668,.7848,0;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="4.515633"
                              y3="0.849977"
                              z3="0.000297"/>
                        <atom elementType="C"
                              id="a2"
                              x3="5.814398"
                              y3="0.524931"
                              z3="-0.00019"/>
                        <atom elementType="H"
                              id="a3"
                              x3="6.513751"
                              y3="1.358223"
                              z3="-0.000091"/>
                        <atom elementType="C"
                              id="a4"
                              x3="6.284263"
                              y3="-0.789598"
                              z3="-0.00083"/>
                        <atom elementType="H"
                              id="a5"
                              x3="7.350576"
                              y3="-0.989272"
                              z3="-0.001243"/>
                        <atom elementType="C"
                              id="a6"
                              x3="5.349903"
                              y3="-1.824606"
                              z3="-0.000926"/>
                        <atom elementType="H"
                              id="a7"
                              x3="5.671333"
                              y3="-2.861555"
                              z3="-0.001433"/>
                        <atom elementType="C"
                              id="a8"
                              x3="3.995215"
                              y3="-1.508177"
                              z3="-0.00039"/>
                        <atom elementType="H"
                              id="a9"
                              x3="3.233076"
                              y3="-2.27883"
                              z3="-0.000485"/>
                        <atom elementType="C"
                              id="a10"
                              x3="3.615419"
                              y3="-0.158821"
                              z3="0.000192"/>
                        <atom elementType="C"
                              id="a11"
                              x3="2.203437"
                              y3="0.227427"
                              z3="0.000546"/>
                        <atom elementType="C"
                              id="a12"
                              x3="1.704528"
                              y3="1.523659"
                              z3="0.000749"/>
                        <atom elementType="H"
                              id="a13"
                              x3="2.187548"
                              y3="2.486993"
                              z3="0.000769"/>
                        <atom elementType="N"
                              id="a14"
                              x3="0.341772"
                              y3="1.387577"
                              z3="0.000671"/>
                        <atom elementType="C"
                              id="a15"
                              x3="0.0629"
                              y3="-0.005579"
                              z3="0.000636"/>
                        <atom elementType="N"
                              id="a16"
                              x3="1.194128"
                              y3="-0.706592"
                              z3="0.000522"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-0.682837"
                              y3="2.29335"
                              z3="0.000555"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.413693"
                              y3="3.342311"
                              z3="0.000564"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-1.961234"
                              y3="1.815386"
                              z3="0.000333"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.801057"
                              y3="2.495765"
                              z3="0.000177"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-2.187473"
                              y3="0.408697"
                              z3="0.000403"/>
                        <atom elementType="N"
                              id="a22"
                              x3="-1.188649"
                              y3="-0.474695"
                              z3="0.000589"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-3.56909"
                              y3="-0.124296"
                              z3="0.0001"/>
                        <atom elementType="C"
                              id="a24"
                              x3="-3.810566"
                              y3="-1.505429"
                              z3="0.001111"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.97484"
                              y3="-2.194764"
                              z3="0.002268"/>
                        <atom elementType="C"
                              id="a26"
                              x3="-5.125391"
                              y3="-1.957261"
                              z3="0.000668"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-5.339988"
                              y3="-3.02136"
                              z3="0.001478"/>
                        <atom elementType="C"
                              id="a28"
                              x3="-6.160398"
                              y3="-1.022196"
                              z3="-0.000879"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-7.200779"
                              y3="-1.32958"
                              z3="-0.001333"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-5.827008"
                              y3="0.332526"
                              z3="-0.001837"/>
                        <atom elementType="H"
                              id="a31"
                              x3="-6.606107"
                              y3="1.091477"
                              z3="-0.003064"/>
                        <atom elementType="N"
                              id="a32"
                              x3="-4.5667"
                              y3="0.784844"
                              z3="-0.001329"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a10" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a4" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a6" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a16" order="S"/>
                        <bond atomRefs2="a12 a13" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a14 a17" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a22" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a32" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a30 a32" order="S"/>
                        <bond atomRefs2="a30 a31" order="S"/>
                     </bondArray>
                     <formula concise="C16H11N5">
                        <atomArray count="16 11 5" elementType="C H N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">262.20469999999995</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C16H11N5/c1-3-8-17-12(5-1)14-7-10-21-11-15(20-16(21)19-14)13-6-2-4-9-18-13/h1-11H">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,6,28,4,24,8,19,30,2,17,12,23,10,21,11,15,32,1,22,16,14/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,18.2,19.2,20.2/rA:32nN2C3HC3HC3HC3HC3C3C3HNC3N2C3HC3HC3N2C3C3HC3HC3HC3HN2/rB:s1;s2;s2;s4;s4;s6;s6;s8;s1s8;s10;s11;s12;s12;s14;s11s15;s14;s17;s17;s19;s19;s15s21;s21;s23;s24;s24;s26;s26;s28;s28;s30;s23s30;/rC:4.5156,.85,.0003;5.8144,.5249,-.0002;6.5138,1.3582,-.0001;6.2843,-.7896,-.0008;7.3506,-.9893,-.0012;5.3499,-1.8246,-.0009;5.6713,-2.8616,-.0014;3.9952,-1.5082,-.0004;3.2331,-2.2788,-.0005;3.6154,-.1588,.0002;2.2034,.2274,.0005;1.7045,1.5237,.0007;2.1875,2.487,.0008;.3418,1.3876,.0007;.0629,-.0056,.0006;1.1941,-.7066,.0005;-.6828,2.2934,.0006;-.4137,3.3423,.0006;-1.9612,1.8154,.0003;-2.8011,2.4958,.0002;-2.1875,.4087,.0004;-1.1886,-.4747,.0006;-3.5691,-.1243,.0001;-3.8106,-1.5054,.0011;-2.9748,-2.1948,.0023;-5.1254,-1.9573,.0007;-5.34,-3.0214,.0015;-6.1604,-1.0222,-.0009;-7.2008,-1.3296,-.0013;-5.827,.3325,-.0018;-6.6061,1.0915,-.0031;-4.5667,.7848,-.0013;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-890.645033090002</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-890.648427633710</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-890.648728177803</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-890.648821378855</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-890.648862130948</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-890.648869236833</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-890.648871242225</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-890.648871140264</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-890.648871070289</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="32">N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="32">0.154258 -0.097803 0.019817 -0.012329 0.022903 0.010246 0.030672 0.011666 0.025383 -0.174383 -0.188148 -0.027010 0.006765 0.334647 -0.302241 0.094760 -0.003411 0.039388 -0.008407 0.028325 -0.162340 0.165768 -0.162257 0.015590 0.026258 0.012776 0.031661 -0.005477 0.024872 -0.094593 0.020649 0.161995</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="32">-0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="32">N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N</array>
                     <array dataType="xsd:double" dictRef="o:na" size="32">7.2842 6.0206 0.9000 6.0946 0.8888 6.0544 0.8839 6.1640 0.9166 5.9065 5.7801 6.1604 0.8760 6.9194 5.8870 7.2920 6.0046 0.8683 6.1251 0.9024 5.8352 7.2275 5.8329 6.1516 0.9126 6.0562 0.8822 6.0841 0.8866 6.0318 0.8987 7.2717</array>
                     <array dataType="xsd:double" dictRef="o:za" size="32">7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 7.0000 6.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 7.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="32">-0.2842 -0.0206 0.1000 -0.0946 0.1112 -0.0544 0.1161 -0.1640 0.0834 0.0935 0.2199 -0.1604 0.1240 0.0806 0.1130 -0.2920 -0.0046 0.1317 -0.1251 0.0976 0.1648 -0.2275 0.1671 -0.1516 0.0874 -0.0562 0.1178 -0.0841 0.1134 -0.0318 0.1013 -0.2717</array>
                     <array dataType="xsd:double" dictRef="o:va" size="32">3.0703 4.0728 1.0022 3.9054 1.0016 3.9214 1.0009 3.9711 1.0511 3.9736 3.7224 3.9908 1.0361 3.4416 4.2638 3.0612 3.9409 1.0024 3.8892 1.0540 3.8997 3.0448 3.8307 3.9684 1.0477 3.9210 1.0000 3.8998 1.0004 4.0841 1.0009 3.0663</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="32">3.0703 4.0728 1.0022 3.9054 1.0016 3.9214 1.0009 3.9711 1.0511 3.9736 3.7224 3.9908 1.0361 3.4416 4.2638 3.0612 3.9409 1.0024 3.8892 1.0540 3.8997 3.0448 3.8307 3.9684 1.0477 3.9210 1.0000 3.8998 1.0004 4.0841 1.0009 3.0663</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="32">-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="36">1.5336 1.4142 -0.1101 0.9871 1.3937 0.9779 1.3999 0.9830 1.4291 0.9800 1.3947 1.0693 1.4174 1.2995 0.9860 1.2200 1.0160 1.1855 1.6059 1.4331 0.9907 1.5584 0.9714 1.2120 1.4667 1.0792 1.3680 1.3474 0.9786 1.4230 0.9830 1.3988 0.9769 1.3887 0.9872 1.5414</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="36">0 1 0 9 0 10 1 2 1 3 3 4 3 5 5 6 5 7 7 8 7 9 9 10 10 11 10 15 11 12 11 13 13 14 13 16 14 15 14 21 16 17 16 18 18 19 18 20 20 21 20 22 22 23 22 31 23 24 23 25 25 26 25 27 27 28 27 29 29 30 29 31</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="32">N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="32">-0.284216 -0.020620 0.099975 -0.094618 0.111224 -0.054435 0.116093 -0.164018 0.083391 0.093527 0.219938 -0.160442 0.123997 0.080558 0.113018 -0.292015 -0.004569 0.131719 -0.125062 0.097642 0.164776 -0.227548 0.167112 -0.151589 0.087397 -0.056195 0.117778 -0.084072 0.113406 -0.031787 0.101297 -0.271663</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="32">-0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="82">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="82"
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1417.97827857648758</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2308.54672225350168</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4021.55371035991175</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1713.00698810641006</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02328619454308</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1776.70587104590300</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">886.11414117434560</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00505306087462</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">70.999998284545</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">70.999998284545</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">141.999996569090</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-120.960920655673</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-4.792194379960</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-125.753115035633</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053303218</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053294427</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053259578</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053246012</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053242251</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053243008</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053243571</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053243666</scalar>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053243816</scalar>
               </module>
               <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">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</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">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</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="3">N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="3"
                            units="nonsi:angstrom">1.8600 2.0400 1.3200</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</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">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3009</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2133.9556</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1093.9324</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.000000</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="82">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="82"
                            units="nonsi:electronvolt">-386.1749 -384.1257 -383.8804 -383.8107 -383.5763 -274.3453 -273.5914 -273.4173 -273.1058 -273.0812 -272.8857 -272.8499 -272.8275 -272.7753 -272.3510 -272.3046 -272.2788 -272.1490 -272.1474 -272.0831 -272.0639 -26.8330 -24.3432 -24.1077 -23.7669 -23.3578 -20.4765 -20.3758 -20.2631 -19.8796 -19.6263 -18.6251 -17.2186 -16.6550 -16.2493 -15.8987 -15.8864 -15.2788 -14.7648 -13.8158 -13.2811 -12.9729 -12.7243 -12.1686 -12.0587 -11.9248 -11.8031 -11.4503 -11.2233 -11.0628 -10.8332 -10.4829 -10.4655 -10.3179 -10.2116 -9.8533 -9.7548 -9.1873 -9.0419 -8.9572 -8.8776 -7.5640 -7.3251 -7.2436 -7.1699 -6.8586 -6.7103 -6.3137 -6.2862 -6.1541 -5.4686 -2.8673 -2.0725 -1.7196 -1.4651 -1.1336 -0.3981 0.8509 1.2095 1.3540 1.4636 1.6404</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="82">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="82"
                            units="nonsi:electronvolt">-386.1749 -384.1257 -383.8804 -383.8107 -383.5763 -274.3453 -273.5914 -273.4173 -273.1058 -273.0812 -272.8857 -272.8499 -272.8275 -272.7753 -272.3510 -272.3046 -272.2788 -272.1490 -272.1474 -272.0831 -272.0639 -26.8330 -24.3432 -24.1077 -23.7669 -23.3578 -20.4765 -20.3758 -20.2631 -19.8796 -19.6263 -18.6251 -17.2186 -16.6550 -16.2493 -15.8987 -15.8864 -15.2788 -14.7648 -13.8158 -13.2811 -12.9729 -12.7243 -12.1686 -12.0587 -11.9248 -11.8031 -11.4503 -11.2233 -11.0628 -10.8332 -10.4829 -10.4655 -10.3179 -10.2116 -9.8533 -9.7548 -9.1873 -9.0419 -8.9572 -8.8776 -7.5640 -7.3251 -7.2436 -7.1699 -6.8586 -6.7103 -6.3137 -6.2862 -6.1541 -5.4686 -2.8673 -2.0725 -1.7196 -1.4651 -1.1336 -0.3981 0.8509 1.2095 1.3540 1.4636 1.6404</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="32">N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="32">-0.283490 -0.023064 0.097323 -0.091460 0.111525 -0.057367 0.116301 -0.162861 0.082257 0.082503 0.226718 -0.165277 0.125244 0.085325 0.120488 -0.289535 -0.004139 0.128532 -0.122087 0.097393 0.167721 -0.225633 0.161124 -0.150026 0.086231 -0.058988 0.118065 -0.081441 0.113949 -0.032742 0.098970 -0.271560</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="32">0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="32">N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="32">0.156568 -0.100224 0.016155 -0.011479 0.023370 0.013812 0.028348 0.012546 0.021261 -0.170069 -0.196174 -0.032740 0.012195 0.346215 -0.336529 0.110201 0.004514 0.034732 -0.004093 0.023534 -0.156195 0.175993 -0.162148 0.017952 0.020815 0.016660 0.029106 -0.004106 0.024913 -0.096473 0.016910 0.164431</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="32">0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="32">N C H C H C H C H C C C H N C N C H C H C N C C H C H C H C H N</array>
                     <array dataType="xsd:double" dictRef="o:na" size="32">7.2835 6.0231 0.9027 6.0915 0.8885 6.0574 0.8837 6.1629 0.9177 5.9175 5.7733 6.1653 0.8748 6.9147 5.8795 7.2895 6.0041 0.8715 6.1221 0.9026 5.8323 7.2256 5.8389 6.1500 0.9138 6.0590 0.8819 6.0814 0.8861 6.0327 0.9010 7.2716</array>
                     <array dataType="xsd:double" dictRef="o:za" size="32">7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 7.0000 6.0000 7.0000 6.0000 1.0000 6.0000 1.0000 6.0000 7.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 7.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="32">-0.2835 -0.0231 0.0973 -0.0915 0.1115 -0.0574 0.1163 -0.1629 0.0823 0.0825 0.2267 -0.1653 0.1252 0.0853 0.1205 -0.2895 -0.0041 0.1285 -0.1221 0.0974 0.1677 -0.2256 0.1611 -0.1500 0.0862 -0.0590 0.1181 -0.0814 0.1139 -0.0327 0.0990 -0.2716</array>
                     <array dataType="xsd:double" dictRef="o:va" size="32">3.0762 4.0784 1.0031 3.9026 1.0018 3.9230 1.0015 3.9700 1.0530 3.9824 3.7112 3.9952 1.0341 3.4453 4.2791 3.0607 3.9368 1.0045 3.9010 1.0562 3.8837 3.0397 3.8506 3.9638 1.0505 3.9225 1.0007 3.8972 1.0006 4.0895 1.0016 3.0698</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="32">3.0762 4.0784 1.0031 3.9026 1.0018 3.9230 1.0015 3.9700 1.0530 3.9824 3.7112 3.9952 1.0341 3.4453 4.2791 3.0607 3.9368 1.0045 3.9010 1.0562 3.8837 3.0397 3.8506 3.9638 1.0505 3.9225 1.0007 3.8972 1.0006 4.0895 1.0016 3.0698</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="32">-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="36">1.5331 1.4296 -0.1249 0.9887 1.3996 0.9773 1.3954 0.9841 1.4308 0.9810 1.4017 1.0555 1.4252 1.3183 0.9856 1.2164 1.0377 1.1804 1.5949 1.4554 0.9932 1.5565 0.9754 1.2207 1.4502 1.0800 1.3674 1.3593 0.9789 1.4308 0.9842 1.3879 0.9764 1.3996 0.9887 1.5366</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="36">0 1 0 9 0 10 1 2 1 3 3 4 3 5 5 6 5 7 7 8 7 9 9 10 10 11 10 15 11 12 11 13 13 14 13 16 14 15 14 21 16 17 16 18 18 19 18 20 20 21 20 22 22 23 22 31 23 24 23 25 25 26 25 27 27 28 27 29 29 30 29 31</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.053243750</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-890.648871111519</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.363742218 -0.130978091 -0.494720309 -1.872979512 2.467112860 0.594133348 -0.000357300 0.000816153 0.000458853</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.773138300</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.965161383</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">273.30</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-890.64887111</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.23924438</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01254008</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-890.39425411</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.01537262</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.23924438</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.25461700</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-890.39425411</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-890.39330990</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.02167465</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01627134</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02029516</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.05824115</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-890.39330990</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.05824115</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-890.45155105</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.19732006</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
