<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="48">1 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.783313"
                        y3="-2.668318"
                        z3="0.793454"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.161562"
                        y3="0.847496"
                        z3="0.497821"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.895998"
                        y3="-1.780793"
                        z3="-0.058999"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.302161"
                        y3="-1.994934"
                        z3="0.601414"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.905145"
                        y3="-2.647331"
                        z3="-0.992089"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.369814"
                        y3="-2.413545"
                        z3="-1.625294"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.22216"
                        y3="-3.073673"
                        z3="-3.124923"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.319315"
                        y3="-1.116006"
                        z3="1.149151"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.408538"
                        y3="0.393007"
                        z3="0.946045"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.594242"
                        y3="-2.163187"
                        z3="1.290484"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.65998"
                        y3="-1.664958"
                        z3="1.616049"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.531973"
                        y3="-2.292895"
                        z3="0.216278"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.612506"
                        y3="-2.060386"
                        z3="-0.365594"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.024821"
                        y3="2.129389"
                        z3="0.101211"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.800895"
                        y3="-0.688592"
                        z3="1.605194"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.221068"
                        y3="-2.967393"
                        z3="2.524892"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.014842"
                        y3="3.092965"
                        z3="0.215547"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.212473"
                        y3="2.461176"
                        z3="-0.453847"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.774795"
                        y3="4.395577"
                        z3="-0.227572"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.461339"
                        y3="3.747646"
                        z3="-0.891418"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.544238"
                        y3="4.710594"
                        z3="-0.775212"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.90004"
                        y3="-2.700411"
                        z3="-1.878068"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.85629"
                        y3="5.429234"
                        z3="-0.101282"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.793452"
                        y3="4.116047"
                        z3="-1.476755"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.560945"
                        y3="-1.320782"
                        z3="1.905078"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.196782"
                        y3="0.621181"
                        z3="0.213792"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.692645"
                        y3="0.874681"
                        z3="1.891182"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.520838"
                        y3="-1.770634"
                        z3="-0.849717"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.589529"
                        y3="-2.734625"
                        z3="1.805878"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.442454"
                        y3="-1.507607"
                        z3="0.869794"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.98318"
                        y3="-1.17979"
                        z3="2.537559"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.131793"
                        y3="-0.147854"
                        z3="0.717474"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.559097"
                        y3="-0.566985"
                        z3="2.379867"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.872434"
                        y3="-0.237475"
                        z3="1.951376"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.9999"
                        y3="-2.874713"
                        z3="3.2824"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.104732"
                        y3="-4.02383"
                        z3="2.282422"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.283493"
                        y3="-2.61011"
                        z3="2.943652"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.969847"
                        y3="1.690835"
                        z3="-0.537387"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.356586"
                        y3="5.721362"
                        z3="-1.119781"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.748552"
                        y3="5.140732"
                        z3="-0.659295"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.156482"
                        y3="5.564292"
                        z3="0.939112"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.531475"
                        y3="6.397911"
                        z3="-0.478075"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.338222"
                        y3="4.793913"
                        z3="-0.817322"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.679772"
                        y3="4.622421"
                        z3="-2.43591"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.18185"
                        y3="-3.25533"
                        z3="-3.350045"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.522968"
                        y3="-3.087983"
                        z3="-3.842484"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.979259"
                        y3="2.859263"
                        z3="0.64895"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.419523"
                        y3="3.239542"
                        z3="-1.636322"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C17H24FN5O">
                  <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.2132031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.7833,-2.6683,.7935;-1.1616,.8475,.4978;-1.896,-1.7808,-.059;.3022,-1.9949,.6014;1.9051,-2.6473,-.9921;-.3698,-2.4135,-1.6253;1.2222,-3.0737,-3.1249;-2.3193,-1.116,1.1492;-2.4085,.393,.946;2.5942,-2.1632,1.2905;-3.66,-1.665,1.616;1.532,-2.2929,.2163;-.6125,-2.0604,-.3656;-1.0248,2.1294,.1012;2.8009,-.6886,1.6052;2.2211,-2.9674,2.5249;-2.0148,3.093,.2155;.2125,2.4612,-.4538;-1.7748,4.3956,-.2276;.4613,3.7476,-.8914;-.5442,4.7106,-.7752;.9,-2.7004,-1.8781;-2.8563,5.4292,-.1013;1.7935,4.116,-1.4768;-1.5609,-1.3208,1.9051;-3.1968,.6212,.2138;-2.6926,.8747,1.8912;-2.5208,-1.7706,-.8497;-3.5895,-2.7346,1.8059;-4.4425,-1.5076,.8698;-3.9832,-1.1798,2.5376;3.1318,-.1479,.7175;3.5591,-.567,2.3799;1.8724,-.2375,1.9514;2.9999,-2.8747,3.2824;2.1047,-4.0238,2.2824;1.2835,-2.6101,2.9437;.9698,1.6908,-.5374;-.3566,5.7214,-1.1198;-3.7486,5.1407,-.6593;-3.1565,5.5643,.9391;-2.5315,6.3979,-.4781;2.3382,4.7939,-.8173;1.6798,4.6224,-2.4359;2.1818,-3.2553,-3.35;.523,-3.088,-3.8425;-2.9793,2.8593,.649;2.4195,3.2395,-1.6363;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-D3</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.195728</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804272</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1440</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">inp</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">178</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1080</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2122.3389616437 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.000e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.586e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.405 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.192 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.602 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.78331278"
                                 y3="-2.66831801"
                                 z3="0.79345365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.16156165"
                                 y3="0.84749585"
                                 z3="0.49782103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.89599819"
                                 y3="-1.78079323"
                                 z3="-0.0589987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.30216054"
                                 y3="-1.99493442"
                                 z3="0.60141373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.90514465"
                                 y3="-2.64733051"
                                 z3="-0.99208886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.36981392"
                                 y3="-2.41354518"
                                 z3="-1.62529423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.22216037"
                                 y3="-3.07367267"
                                 z3="-3.12492275">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.31931486"
                                 y3="-1.11600599"
                                 z3="1.14915122">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.40853827"
                                 y3="0.39300683"
                                 z3="0.94604528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.59424154"
                                 y3="-2.16318664"
                                 z3="1.29048382">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.65997958"
                                 y3="-1.66495818"
                                 z3="1.61604902">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.53197345"
                                 y3="-2.29289542"
                                 z3="0.21627808">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.61250597"
                                 y3="-2.06038633"
                                 z3="-0.36559405">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.02482117"
                                 y3="2.12938901"
                                 z3="0.10121116">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.80089538"
                                 y3="-0.68859202"
                                 z3="1.60519421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.22106829"
                                 y3="-2.96739317"
                                 z3="2.52489184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.01484241"
                                 y3="3.0929649"
                                 z3="0.21554673">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.21247278"
                                 y3="2.46117626"
                                 z3="-0.45384721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.77479538"
                                 y3="4.39557695"
                                 z3="-0.22757215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.46133865"
                                 y3="3.74764587"
                                 z3="-0.89141789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.5442375"
                                 y3="4.7105938"
                                 z3="-0.77521181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.90004014"
                                 y3="-2.70041128"
                                 z3="-1.87806776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.85628966"
                                 y3="5.42923366"
                                 z3="-0.10128209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.79345219"
                                 y3="4.11604686"
                                 z3="-1.47675542">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.56094456"
                                 y3="-1.32078168"
                                 z3="1.90507815">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.19678221"
                                 y3="0.62118146"
                                 z3="0.21379215">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.6926449"
                                 y3="0.87468068"
                                 z3="1.89118151">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.52083807"
                                 y3="-1.77063421"
                                 z3="-0.84971728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.58952872"
                                 y3="-2.73462495"
                                 z3="1.80587776">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.44245397"
                                 y3="-1.50760711"
                                 z3="0.86979446">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.98317975"
                                 y3="-1.17979047"
                                 z3="2.53755889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.13179265"
                                 y3="-0.14785418"
                                 z3="0.71747389">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.55909723"
                                 y3="-0.5669854"
                                 z3="2.37986656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.87243419"
                                 y3="-0.23747473"
                                 z3="1.95137568">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.99989954"
                                 y3="-2.87471318"
                                 z3="3.28239963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.1047321"
                                 y3="-4.02382955"
                                 z3="2.28242235">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.28349311"
                                 y3="-2.61011029"
                                 z3="2.94365213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.96984737"
                                 y3="1.69083464"
                                 z3="-0.53738721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.35658633"
                                 y3="5.72136193"
                                 z3="-1.11978089">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.74855175"
                                 y3="5.14073225"
                                 z3="-0.6592953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.15648168"
                                 y3="5.56429199"
                                 z3="0.93911188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.53147467"
                                 y3="6.39791142"
                                 z3="-0.4780751">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.33822238"
                                 y3="4.79391276"
                                 z3="-0.81732204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.6797718"
                                 y3="4.62242057"
                                 z3="-2.43590996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.18184999"
                                 y3="-3.25532963"
                                 z3="-3.35004502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.52296825"
                                 y3="-3.08798348"
                                 z3="-3.8424843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.97925929"
                                 y3="2.85926261"
                                 z3="0.64894999">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.41952345"
                                 y3="3.23954244"
                                 z3="-1.63632173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a45" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a46" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a35" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                        </bondArray>
                        <formula concise="C17H24FN5O">
                           <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">309.2132031999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.7833,-2.6683,.7935;-1.1616,.8475,.4978;-1.896,-1.7808,-.059;.3022,-1.9949,.6014;1.9051,-2.6473,-.9921;-.3698,-2.4135,-1.6253;1.2222,-3.0737,-3.1249;-2.3193,-1.116,1.1492;-2.4085,.393,.946;2.5942,-2.1632,1.2905;-3.66,-1.665,1.616;1.532,-2.2929,.2163;-.6125,-2.0604,-.3656;-1.0248,2.1294,.1012;2.8009,-.6886,1.6052;2.2211,-2.9674,2.5249;-2.0148,3.093,.2155;.2125,2.4612,-.4538;-1.7748,4.3956,-.2276;.4613,3.7476,-.8914;-.5442,4.7106,-.7752;.9,-2.7004,-1.8781;-2.8563,5.4292,-.1013;1.7935,4.116,-1.4768;-1.5609,-1.3208,1.9051;-3.1968,.6212,.2138;-2.6926,.8747,1.8912;-2.5208,-1.7706,-.8497;-3.5895,-2.7346,1.8059;-4.4425,-1.5076,.8698;-3.9832,-1.1798,2.5376;3.1318,-.1479,.7175;3.5591,-.567,2.3799;1.8724,-.2375,1.9514;2.9999,-2.8747,3.2824;2.1047,-4.0238,2.2824;1.2835,-2.6101,2.9437;.9698,1.6908,-.5374;-.3566,5.7214,-1.1198;-3.7486,5.1407,-.6593;-3.1565,5.5643,.9391;-2.5315,6.3979,-.4781;2.3382,4.7939,-.8173;1.6798,4.6224,-2.4359;2.1818,-3.2553,-3.35;.523,-3.088,-3.8425;-2.9793,2.8593,.6489;2.4195,3.2395,-1.6363;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">wb97x-d3</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">def2-TZVPP</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="2">def2/J RIJCOSX</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">DEFGRID2</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">scfconv7</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">smallprint printgap noloewdin</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="1">NOSOSCF</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">8000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%output</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_BondOrder_M] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_Mayer] 1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">print[P_basis] 2</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 4</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.783313"
                        y3="-2.668318"
                        z3="0.793454"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.161562"
                        y3="0.847496"
                        z3="0.497821"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.895998"
                        y3="-1.780793"
                        z3="-0.058999"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.302161"
                        y3="-1.994934"
                        z3="0.601414"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.905145"
                        y3="-2.647331"
                        z3="-0.992089"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.369814"
                        y3="-2.413545"
                        z3="-1.625294"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.22216"
                        y3="-3.073673"
                        z3="-3.124923"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.319315"
                        y3="-1.116006"
                        z3="1.149151"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.408538"
                        y3="0.393007"
                        z3="0.946045"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.594242"
                        y3="-2.163187"
                        z3="1.290484"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.65998"
                        y3="-1.664958"
                        z3="1.616049"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.531973"
                        y3="-2.292895"
                        z3="0.216278"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.612506"
                        y3="-2.060386"
                        z3="-0.365594"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.024821"
                        y3="2.129389"
                        z3="0.101211"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.800895"
                        y3="-0.688592"
                        z3="1.605194"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.221068"
                        y3="-2.967393"
                        z3="2.524892"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.014842"
                        y3="3.092965"
                        z3="0.215547"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.212473"
                        y3="2.461176"
                        z3="-0.453847"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.774795"
                        y3="4.395577"
                        z3="-0.227572"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.461339"
                        y3="3.747646"
                        z3="-0.891418"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.544238"
                        y3="4.710594"
                        z3="-0.775212"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.90004"
                        y3="-2.700411"
                        z3="-1.878068"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.85629"
                        y3="5.429234"
                        z3="-0.101282"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.793452"
                        y3="4.116047"
                        z3="-1.476755"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.560945"
                        y3="-1.320782"
                        z3="1.905078"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.196782"
                        y3="0.621181"
                        z3="0.213792"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.692645"
                        y3="0.874681"
                        z3="1.891182"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.520838"
                        y3="-1.770634"
                        z3="-0.849717"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.589529"
                        y3="-2.734625"
                        z3="1.805878"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.442454"
                        y3="-1.507607"
                        z3="0.869794"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.98318"
                        y3="-1.17979"
                        z3="2.537559"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.131793"
                        y3="-0.147854"
                        z3="0.717474"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.559097"
                        y3="-0.566985"
                        z3="2.379867"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.872434"
                        y3="-0.237475"
                        z3="1.951376"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.9999"
                        y3="-2.874713"
                        z3="3.2824"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.104732"
                        y3="-4.02383"
                        z3="2.282422"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.283493"
                        y3="-2.61011"
                        z3="2.943652"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.969847"
                        y3="1.690835"
                        z3="-0.537387"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.356586"
                        y3="5.721362"
                        z3="-1.119781"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.748552"
                        y3="5.140732"
                        z3="-0.659295"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.156482"
                        y3="5.564292"
                        z3="0.939112"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.531475"
                        y3="6.397911"
                        z3="-0.478075"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.338222"
                        y3="4.793913"
                        z3="-0.817322"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.679772"
                        y3="4.622421"
                        z3="-2.43591"/>
                  <atom elementType="H"
                        id="a45"
                        x3="2.18185"
                        y3="-3.25533"
                        z3="-3.350045"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.522968"
                        y3="-3.087983"
                        z3="-3.842484"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.979259"
                        y3="2.859263"
                        z3="0.64895"/>
                  <atom elementType="H"
                        id="a48"
                        x3="2.419523"
                        y3="3.239542"
                        z3="-1.636322"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a45" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a46" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a35" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
               </bondArray>
               <formula concise="C17H24FN5O">
                  <atomArray count="17 24 1 5 1" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">309.2132031999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H24FN5O/c1-10-6-11(2)8-13(7-10)24-9-12(3)20-16-22-14(17(4,5)18)21-15(19)23-16/h6-8,12,20H,9,19H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,11,15,16,21,17,18,9,19,20,8,14,12,22,13,10,1,7,3,5,4,6,2/E:(1,2)(4,5)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2/rA:48nFONN2N2N2NCCCCC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s2s8;s1;s8;s4s5s10;s3s4s6;s2;s10;s10;s14;s14;s17;s18;s19s20;s5s6s7;s19;s20;s8;s9;s9;s3;s11;s11;s11;s15;s15;s15;s16;s16;s16;s18;s21;s23;s23;s23;s24;s24;s7;s7;s17;s24;/rC:3.7833,-2.6683,.7935;-1.1616,.8475,.4978;-1.896,-1.7808,-.059;.3022,-1.9949,.6014;1.9051,-2.6473,-.9921;-.3698,-2.4135,-1.6253;1.2222,-3.0737,-3.1249;-2.3193,-1.116,1.1492;-2.4085,.393,.946;2.5942,-2.1632,1.2905;-3.66,-1.665,1.616;1.532,-2.2929,.2163;-.6125,-2.0604,-.3656;-1.0248,2.1294,.1012;2.8009,-.6886,1.6052;2.2211,-2.9674,2.5249;-2.0148,3.093,.2155;.2125,2.4612,-.4538;-1.7748,4.3956,-.2276;.4613,3.7476,-.8914;-.5442,4.7106,-.7752;.9,-2.7004,-1.8781;-2.8563,5.4292,-.1013;1.7935,4.116,-1.4768;-1.5609,-1.3208,1.9051;-3.1968,.6212,.2138;-2.6926,.8747,1.8912;-2.5208,-1.7706,-.8497;-3.5895,-2.7346,1.8059;-4.4425,-1.5076,.8698;-3.9832,-1.1798,2.5376;3.1318,-.1479,.7175;3.5591,-.567,2.3799;1.8724,-.2375,1.9514;2.9999,-2.8747,3.2824;2.1047,-4.0238,2.2824;1.2835,-2.6101,2.9437;.9698,1.6908,-.5374;-.3566,5.7214,-1.1198;-3.7486,5.1407,-.6593;-3.1565,5.5643,.9391;-2.5315,6.3979,-.4781;2.3382,4.7939,-.8173;1.6798,4.6224,-2.4359;2.1818,-3.2553,-3.35;.523,-3.088,-3.8425;-2.9793,2.8593,.649;2.4195,3.2395,-1.6363;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1111.26081983</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2122.33896164</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3233.59978147</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5731.05270093</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2497.45291946</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2217.77618798</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1106.51536815</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00428865</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">89.000047480770</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">89.000047480770</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">178.000094961540</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-106.886966031785</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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104.6574 104.7470 104.9836 105.1303 105.5709 105.5849 105.6907 105.9387 106.0146 106.1781 106.4686 106.6455 106.6814 107.0142 107.2010 107.3125 107.5279 107.6793 107.8571 108.0300 108.2495 108.3950 108.4204 108.6199 108.8941 108.9254 109.0942 109.1510 109.3087 109.4365 109.8102 109.8573 109.9056 110.0274 110.2424 110.4696 110.6393 110.8797 110.9356 111.0379 111.2607 111.3404 111.5369 111.6150 111.8512 111.9901 112.1541 112.2690 112.4139 112.4412 112.6186 112.6726 112.8205 112.9562 113.1477 113.3187 113.3927 113.4554 113.6744 113.7016 113.9557 114.0474 114.1223 114.1616 114.3779 114.5140 114.6327 114.7959 115.0639 115.0917 115.1449 115.3135 115.3364 115.5842 115.6904 115.8623 115.9826 116.0667 116.1638 116.4360 116.5240 116.9988 117.1712 117.4366 117.5555 117.7527 117.9189 118.0806 118.2141 118.4767 118.5435 118.6121 119.0005 119.1955 119.2341 119.4117 119.5364 119.7380 119.9910 120.0970 120.2464 120.3791 120.7955 120.8762 121.3602 121.6084 121.7332 121.7828 121.9653 122.1835 122.5594 122.6710 122.8828 123.0344 123.1966 123.3384 123.4407 123.6549 123.9585 124.1708 124.3792 124.4480 124.7773 125.0224 125.2487 125.7005 125.9157 126.1049 126.4243 126.7376 126.9509 127.1958 127.5799 127.8434 128.1125 128.7353 128.8515 129.0193 129.6745 129.8786 130.0976 130.2961 130.4558 130.6181 130.7877 130.8401 131.0469 131.1679 131.3927 131.4725 131.8758 131.9746 132.1511 132.3257 132.5187 132.8257 132.8738 132.9803 133.2323 133.3685 133.4413 133.5393 133.7778 134.1473 134.1900 134.4632 134.5776 135.3117 135.3273 135.6046 135.7394 136.2072 136.3346 136.5083 136.6462 137.1654 137.4348 137.8871 138.0729 138.7248 138.8637 139.1652 139.7995 139.8539 139.9833 140.1681 140.3202 140.8218 141.0859 141.2421 141.3988 141.5239 141.6915 142.0181 142.3345 142.3701 142.6451 142.8816 142.9927 143.2021 143.4272 143.5675 143.9657 144.0910 144.4514 144.5542 144.7477 144.9498 145.0510 145.2858 145.3705 145.7363 145.8346 145.9836 146.0627 146.4086 146.4335 146.6256 146.7553 146.8321 147.3053 147.4566 147.5612 147.8388 147.9989 148.3124 148.3793 148.6539 148.6949 148.7395 149.0076 149.1356 149.2994 149.4998 149.6879 149.8861 150.1119 150.2436 150.4070 150.7131 150.7911 151.1666 151.3161 151.7234 151.7600 151.9412 152.4099 152.6682 153.2316 153.6175 153.7884 153.8721 153.9973 154.2736 154.8146 154.8608 155.0803 155.3074 155.4096 155.5223 155.7579 156.0317 156.2450 156.4163 156.5397 156.6162 157.0135 157.3783 157.5571 157.8566 157.9810 158.1014 158.1484 158.5456 158.6754 158.9448 159.0191 159.2578 159.7418 160.1480 160.4650 160.8754 161.2818 162.1366 163.1558 164.0922 164.3730 165.4838 166.1109 166.1454 167.6147 167.9830 169.7178 170.0989 171.5147 173.2272 174.7200 175.4530 176.5648 179.6716 181.3075 182.6135 185.5503 187.4830 188.5603 189.5226 191.1945 191.6332 191.7795 193.2945 193.4118 194.9529 195.9318 201.8625 202.3494 203.5283 204.8695 208.4108 232.8875 234.4414 246.1156 246.6774 249.5032 620.1439 621.2469 633.2825 633.8533 635.8615 636.4504 637.7938 639.8186 640.4746 641.8384 642.3992 646.1573 646.7210 647.3936 648.2694 650.2351 657.5916 886.2206 886.4381 893.5334 903.0382 909.6996 1217.1487 1569.7293</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="48">-0.227925 -0.276209 -0.203439 -0.421981 -0.330261 -0.394979 -0.259683 0.114323 -0.011872 0.363026 -0.264528 0.162154 0.377666 0.326488 -0.315978 -0.293166 -0.222645 -0.248938 -0.000310 0.066818 -0.203202 0.361270 -0.223250 -0.219185 0.076340 0.076107 0.083264 0.128317 0.104066 0.078106 0.082466 0.096840 0.091906 0.096529 0.089468 0.097834 0.090445 0.104060 0.089221 0.096177 0.096074 0.078062 0.098549 0.092651 0.167504 0.160502 0.089324 0.081993</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="48">F O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="48">9.2279 8.2762 7.2034 7.4220 7.3303 7.3950 7.2597 5.8857 6.0119 5.6370 6.2645 5.8378 5.6223 5.6735 6.3160 6.2932 6.2226 6.2489 6.0003 5.9332 6.2032 5.6387 6.2233 6.2192 0.9237 0.9239 0.9167 0.8717 0.8959 0.9219 0.9175 0.9032 0.9081 0.9035 0.9105 0.9022 0.9096 0.8959 0.9108 0.9038 0.9039 0.9219 0.9015 0.9073 0.8325 0.8395 0.9107 0.9180</array>
                     <array dataType="xsd:double" dictRef="o:za" size="48">9.0000 8.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="48">-0.2279 -0.2762 -0.2034 -0.4220 -0.3303 -0.3950 -0.2597 0.1143 -0.0119 0.3630 -0.2645 0.1622 0.3777 0.3265 -0.3160 -0.2932 -0.2226 -0.2489 -0.0003 0.0668 -0.2032 0.3613 -0.2233 -0.2192 0.0763 0.0761 0.0833 0.1283 0.1041 0.0781 0.0825 0.0968 0.0919 0.0965 0.0895 0.0978 0.0904 0.1041 0.0892 0.0962 0.0961 0.0781 0.0985 0.0927 0.1675 0.1605 0.0893 0.0820</array>
                     <array dataType="xsd:double" dictRef="o:va" size="48">1.0601 2.1180 3.1735 2.9522 3.0403 3.0056 3.1800 3.9137 3.9255 3.9124 3.9550 4.0839 4.2480 3.8720 3.9379 3.9481 3.9287 4.0256 3.8961 3.7602 3.9864 4.2923 3.9119 3.9070 1.0358 0.9945 0.9937 1.0513 1.0094 1.0055 1.0080 1.0139 1.0100 1.0141 1.0084 1.0110 1.0142 1.0148 1.0171 0.9949 0.9953 1.0099 0.9937 0.9980 1.0281 1.0316 1.0232 1.0089</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="48">1.0601 2.1180 3.1735 2.9522 3.0403 3.0056 3.1800 3.9137 3.9255 3.9124 3.9550 4.0839 4.2480 3.8720 3.9379 3.9481 3.9287 4.0256 3.8961 3.7602 3.9864 4.2923 3.9119 3.9070 1.0358 0.9945 0.9937 1.0513 1.0094 1.0055 1.0080 1.0139 1.0100 1.0141 1.0084 1.0110 1.0142 1.0148 1.0171 0.9949 0.9953 1.0099 0.9937 0.9980 1.0281 1.0316 1.0232 1.0089</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="48">0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="49">1.0700 0.9527 1.0955 0.8891 1.2582 0.9748 1.4367 1.3791 1.5797 1.3960 1.4514 1.4942 1.2363 0.9721 0.9759 0.9986 0.9647 0.9936 0.9594 0.9762 0.9228 0.9459 0.9531 0.9986 0.9760 0.9959 1.3788 1.3707 0.9872 0.9935 0.9765 0.9941 0.9875 0.9761 1.4017 0.9526 1.4617 0.9651 1.4848 0.9336 1.3686 0.9330 0.9677 0.9878 0.9882 0.9971 0.9811 0.9909 1.0023</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 9 1 8 1 13 2 7 2 12 2 27 3 11 3 12 4 11 4 21 5 12 5 21 6 21 6 44 6 45 7 8 7 10 7 24 8 25 8 26 9 11 9 14 9 15 10 28 10 29 10 30 13 16 13 17 14 31 14 32 14 33 15 34 15 35 15 36 16 18 16 46 17 19 17 37 18 20 18 22 19 20 19 23 20 38 22 39 22 40 22 41 23 42 23 43 23 47</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.021720695</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1111.282540522780</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-12.83039 11.36058 -1.46981 18.24832 -17.74265 0.50567 7.29341 -7.48371 -0.19029</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.56597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.98038</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
