<?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="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="47">1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 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</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="3.763392"
                        y3="2.27289"
                        z3="-1.094478"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.456446"
                        y3="2.630808"
                        z3="1.510788"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.20281"
                        y3="1.441936"
                        z3="1.111844"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.432233"
                        y3="0.520807"
                        z3="1.923007"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.211489"
                        y3="0.165006"
                        z3="-1.358105"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.27687"
                        y3="-0.317314"
                        z3="-2.151786"/>
                  <atom elementType="F"
                        id="a7"
                        x3="3.889808"
                        y3="-1.112541"
                        z3="-0.245873"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.961902"
                        y3="0.892047"
                        z3="1.442623"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.645234"
                        y3="2.457219"
                        z3="-2.083285"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.25581"
                        y3="-0.581637"
                        z3="1.245702"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.384452"
                        y3="1.215932"
                        z3="-0.211535"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-2.656252"
                        y3="-1.35778"
                        z3="2.318163"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-2.690479"
                        y3="-4.706084"
                        z3="-0.306751"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.290297"
                        y3="0.104486"
                        z3="0.061052"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.134969"
                        y3="-1.0620"
                        z3="0.458265"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.968483"
                        y3="1.265753"
                        z3="-0.281869"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.816409"
                        y3="1.190232"
                        z3="-0.32977"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.327644"
                        y3="1.206787"
                        z3="-0.349458"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.09104"
                        y3="0.067954"
                        z3="0.051432"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.251996"
                        y3="2.40368"
                        z3="-0.623368"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.131058"
                        y3="2.355204"
                        z3="-0.651724"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.95854"
                        y3="0.518647"
                        z3="0.883091"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.874289"
                        y3="1.446849"
                        z3="1.076244"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.942066"
                        y3="-0.038342"
                        z3="-1.036967"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.168526"
                        y3="1.816861"
                        z3="-1.210075"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.902189"
                        y3="-2.092008"
                        z3="2.101187"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.790843"
                        y3="-2.919895"
                        z3="0.855895"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.656888"
                        y3="1.587718"
                        z3="-1.183577"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.513161"
                        y3="-2.617541"
                        z3="-0.288073"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.894426"
                        y3="-3.983556"
                        z3="0.781324"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.310963"
                        y3="-3.367126"
                        z3="-1.436767"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.385191"
                        y3="-4.397186"
                        z3="-1.394071"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.484299"
                        y3="-1.60816"
                        z3="-0.426272"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.582276"
                        y3="-1.764115"
                        z3="1.078006"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.57712"
                        y3="-0.853424"
                        z3="0.340021"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.749713"
                        y3="3.32852"
                        z3="-0.864034"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.665967"
                        y3="3.251464"
                        z3="-0.927855"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.715492"
                        y3="-0.780769"
                        z3="3.147922"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.781206"
                        y3="-1.443904"
                        z3="2.041973"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.029586"
                        y3="-2.733453"
                        z3="2.976645"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.129922"
                        y3="2.158353"
                        z3="-0.387503"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.922247"
                        y3="0.542339"
                        z3="-1.033634"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.051239"
                        y3="1.918806"
                        z3="-2.140465"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.226008"
                        y3="-1.800871"
                        z3="-0.279783"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.306625"
                        y3="-4.25276"
                        z3="1.654135"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.85473"
                        y3="-3.156101"
                        z3="-2.347275"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.194965"
                        y3="-5.00181"
                        z3="-2.273696"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <formula concise="C19H15F7N4O2">
                  <atomArray count="19 15 7 4 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.21772239999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,29,21,20,32,19,30,26,15,25,27,14,17,16,22,18,23,24,1,2,3,4,5,6,7,13,12,10,11,9,8/E:(18,19)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,27.2,31.1,32.1/rA:47nFFFFFFFO1O1NNNN2C3CC3C3CC3C3C3C3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;;;s10s14;s11s14;;s1s17;s14s17;s16;s17s20;s8s10s11;s2s3s4s18;s5s6s7s18;s9s11;s12;s26;s25;s27;s13s27;s29;s13s31;s15;s15;s19;s20;s21;s12;s26;s26;s28;s28;s28;s29;s30;s31;s32;/rC:3.7634,2.2729,-1.0945;3.4564,2.6308,1.5108;5.2028,1.4419,1.1118;3.4322,.5208,1.923;5.2115,.165,-1.3581;3.2769,-.3173,-2.1518;3.8898,-1.1125,-.2459;-3.9619,.892,1.4426;-2.6452,2.4572,-2.0833;-2.2558,-.5816,1.2457;-2.3845,1.2159,-.2115;-2.6563,-1.3578,2.3182;-2.6905,-4.7061,-.3068;-.2903,.1045,.0611;-1.135,-1.062,.4583;-.9685,1.2658,-.2819;1.8164,1.1902,-.3298;3.3276,1.2068,-.3495;1.091,.068,.0514;-.252,2.4037,-.6234;1.1311,2.3552,-.6517;-2.9585,.5186,.8831;3.8743,1.4468,1.0762;3.9421,-.0383,-1.037;-3.1685,1.8169,-1.2101;-3.9022,-2.092,2.1012;-3.7908,-2.9199,.8559;-4.6569,1.5877,-1.1836;-4.5132,-2.6175,-.2881;-2.8944,-3.9836,.7813;-4.311,-3.3671,-1.4368;-3.3852,-4.3972,-1.3941;-1.4843,-1.6082,-.4263;-.5823,-1.7641,1.078;1.5771,-.8534,.34;-.7497,3.3285,-.864;1.666,3.2515,-.9279;-2.7155,-.7808,3.1479;-4.7812,-1.4439,2.042;-4.0296,-2.7335,2.9766;-5.1299,2.1584,-.3875;-4.9222,.5423,-1.0336;-5.0512,1.9188,-2.1405;-5.226,-1.8009,-.2798;-2.3066,-4.2528,1.6541;-4.8547,-3.1561,-2.3473;-3.195,-5.0018,-2.2737;</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">1733</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">236</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1202</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3511.0837288521 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">4.701e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.358 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">0.305 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.670 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="3.76339221"
                                 y3="2.27288963"
                                 z3="-1.09447786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.4564463"
                                 y3="2.63080763"
                                 z3="1.5107879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.20281049"
                                 y3="1.44193586"
                                 z3="1.11184357">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.43223302"
                                 y3="0.52080654"
                                 z3="1.92300689">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="5.21148851"
                                 y3="0.16500622"
                                 z3="-1.35810476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.27687026"
                                 y3="-0.31731411"
                                 z3="-2.15178552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="3.88980834"
                                 y3="-1.11254141"
                                 z3="-0.24587318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-3.96190219"
                                 y3="0.89204706"
                                 z3="1.44262349">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.64523425"
                                 y3="2.45721896"
                                 z3="-2.08328513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-2.25581045"
                                 y3="-0.58163739"
                                 z3="1.24570162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-2.38445213"
                                 y3="1.21593188"
                                 z3="-0.21153486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-2.65625199"
                                 y3="-1.3577795"
                                 z3="2.31816254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a13"
                                 x3="-2.6904785"
                                 y3="-4.70608384"
                                 z3="-0.30675051">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.29029704"
                                 y3="0.1044857"
                                 z3="0.0610516">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.1349694"
                                 y3="-1.06199982"
                                 z3="0.45826482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.96848347"
                                 y3="1.26575282"
                                 z3="-0.28186854">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.81640867"
                                 y3="1.19023243"
                                 z3="-0.32976982">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.32764365"
                                 y3="1.20678681"
                                 z3="-0.34945777">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.09103959"
                                 y3="0.06795397"
                                 z3="0.05143218">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.25199608"
                                 y3="2.40367993"
                                 z3="-0.62336814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.13105809"
                                 y3="2.35520442"
                                 z3="-0.6517241">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.95854012"
                                 y3="0.51864728"
                                 z3="0.88309124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.87428864"
                                 y3="1.44684929"
                                 z3="1.07624379">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.94206624"
                                 y3="-0.03834239"
                                 z3="-1.03696724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-3.16852635"
                                 y3="1.81686066"
                                 z3="-1.21007486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-3.90218928"
                                 y3="-2.0920079"
                                 z3="2.10118706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-3.79084264"
                                 y3="-2.91989491"
                                 z3="0.85589536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.65688828"
                                 y3="1.58771811"
                                 z3="-1.18357743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-4.51316057"
                                 y3="-2.61754071"
                                 z3="-0.28807254">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-2.8944257"
                                 y3="-3.98355551"
                                 z3="0.78132404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.31096281"
                                 y3="-3.36712558"
                                 z3="-1.43676743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.3851913"
                                 y3="-4.39718639"
                                 z3="-1.3940709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.48429896"
                                 y3="-1.60815965"
                                 z3="-0.42627234">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.58227623"
                                 y3="-1.76411544"
                                 z3="1.07800622">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.57711988"
                                 y3="-0.85342404"
                                 z3="0.34002135">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.7497129"
                                 y3="3.32852049"
                                 z3="-0.86403423">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.66596657"
                                 y3="3.25146382"
                                 z3="-0.927855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.71549228"
                                 y3="-0.78076894"
                                 z3="3.14792249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.78120596"
                                 y3="-1.44390414"
                                 z3="2.04197332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.02958613"
                                 y3="-2.73345262"
                                 z3="2.97664523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-5.12992168"
                                 y3="2.15835283"
                                 z3="-0.3875029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.9222472"
                                 y3="0.54233854"
                                 z3="-1.03363414">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-5.05123863"
                                 y3="1.91880609"
                                 z3="-2.14046517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.22600827"
                                 y3="-1.80087059"
                                 z3="-0.27978304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.30662499"
                                 y3="-4.2527596"
                                 z3="1.65413502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.85472978"
                                 y3="-3.15610105"
                                 z3="-2.34727529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.1949648"
                                 y3="-5.00181044"
                                 z3="-2.27369602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a30" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a29 a44" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a30 a45" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a46" order="S"/>
                           <bond atomRefs2="a32 a47" order="S"/>
                        </bondArray>
                        <formula concise="C19H15F7N4O2">
                           <atomArray count="19 15 7 4 2" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">449.21772239999973</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,29,21,20,32,19,30,26,15,25,27,14,17,16,22,18,23,24,1,2,3,4,5,6,7,13,12,10,11,9,8/E:(18,19)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,27.2,31.1,32.1/rA:47nFFFFFFFO1O1NNNN2C3CC3C3CC3C3C3C3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;;;s10s14;s11s14;;s1s17;s14s17;s16;s17s20;s8s10s11;s2s3s4s18;s5s6s7s18;s9s11;s12;s26;s25;s27;s13s27;s29;s13s31;s15;s15;s19;s20;s21;s12;s26;s26;s28;s28;s28;s29;s30;s31;s32;/rC:3.7634,2.2729,-1.0945;3.4564,2.6308,1.5108;5.2028,1.4419,1.1118;3.4322,.5208,1.923;5.2115,.165,-1.3581;3.2769,-.3173,-2.1518;3.8898,-1.1125,-.2459;-3.9619,.892,1.4426;-2.6452,2.4572,-2.0833;-2.2558,-.5816,1.2457;-2.3845,1.2159,-.2115;-2.6563,-1.3578,2.3182;-2.6905,-4.7061,-.3068;-.2903,.1045,.0611;-1.135,-1.062,.4583;-.9685,1.2658,-.2819;1.8164,1.1902,-.3298;3.3276,1.2068,-.3495;1.091,.068,.0514;-.252,2.4037,-.6234;1.1311,2.3552,-.6517;-2.9585,.5186,.8831;3.8743,1.4468,1.0762;3.9421,-.0383,-1.037;-3.1685,1.8169,-1.2101;-3.9022,-2.092,2.1012;-3.7908,-2.9199,.8559;-4.6569,1.5877,-1.1836;-4.5132,-2.6175,-.2881;-2.8944,-3.9836,.7813;-4.311,-3.3671,-1.4368;-3.3852,-4.3972,-1.3941;-1.4843,-1.6082,-.4263;-.5823,-1.7641,1.078;1.5771,-.8534,.34;-.7497,3.3285,-.864;1.666,3.2515,-.9279;-2.7155,-.7808,3.1479;-4.7812,-1.4439,2.042;-4.0296,-2.7335,2.9766;-5.1299,2.1584,-.3875;-4.9222,.5423,-1.0336;-5.0512,1.9188,-2.1405;-5.226,-1.8009,-.2798;-2.3066,-4.2528,1.6541;-4.8547,-3.1561,-2.3473;-3.195,-5.0018,-2.2737;</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="3.763392"
                        y3="2.27289"
                        z3="-1.094478"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.456446"
                        y3="2.630808"
                        z3="1.510788"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.20281"
                        y3="1.441936"
                        z3="1.111844"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.432233"
                        y3="0.520807"
                        z3="1.923007"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.211489"
                        y3="0.165006"
                        z3="-1.358105"/>
                  <atom elementType="F"
                        id="a6"
                        x3="3.27687"
                        y3="-0.317314"
                        z3="-2.151786"/>
                  <atom elementType="F"
                        id="a7"
                        x3="3.889808"
                        y3="-1.112541"
                        z3="-0.245873"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-3.961902"
                        y3="0.892047"
                        z3="1.442623"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.645234"
                        y3="2.457219"
                        z3="-2.083285"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-2.25581"
                        y3="-0.581637"
                        z3="1.245702"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-2.384452"
                        y3="1.215932"
                        z3="-0.211535"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-2.656252"
                        y3="-1.35778"
                        z3="2.318163"/>
                  <atom elementType="N"
                        id="a13"
                        x3="-2.690479"
                        y3="-4.706084"
                        z3="-0.306751"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.290297"
                        y3="0.104486"
                        z3="0.061052"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.134969"
                        y3="-1.0620"
                        z3="0.458265"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.968483"
                        y3="1.265753"
                        z3="-0.281869"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.816409"
                        y3="1.190232"
                        z3="-0.32977"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.327644"
                        y3="1.206787"
                        z3="-0.349458"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.09104"
                        y3="0.067954"
                        z3="0.051432"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.251996"
                        y3="2.40368"
                        z3="-0.623368"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.131058"
                        y3="2.355204"
                        z3="-0.651724"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.95854"
                        y3="0.518647"
                        z3="0.883091"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.874289"
                        y3="1.446849"
                        z3="1.076244"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.942066"
                        y3="-0.038342"
                        z3="-1.036967"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-3.168526"
                        y3="1.816861"
                        z3="-1.210075"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-3.902189"
                        y3="-2.092008"
                        z3="2.101187"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-3.790843"
                        y3="-2.919895"
                        z3="0.855895"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-4.656888"
                        y3="1.587718"
                        z3="-1.183577"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-4.513161"
                        y3="-2.617541"
                        z3="-0.288073"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-2.894426"
                        y3="-3.983556"
                        z3="0.781324"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-4.310963"
                        y3="-3.367126"
                        z3="-1.436767"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.385191"
                        y3="-4.397186"
                        z3="-1.394071"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.484299"
                        y3="-1.60816"
                        z3="-0.426272"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.582276"
                        y3="-1.764115"
                        z3="1.078006"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.57712"
                        y3="-0.853424"
                        z3="0.340021"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.749713"
                        y3="3.32852"
                        z3="-0.864034"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.665967"
                        y3="3.251464"
                        z3="-0.927855"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.715492"
                        y3="-0.780769"
                        z3="3.147922"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.781206"
                        y3="-1.443904"
                        z3="2.041973"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.029586"
                        y3="-2.733453"
                        z3="2.976645"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.129922"
                        y3="2.158353"
                        z3="-0.387503"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.922247"
                        y3="0.542339"
                        z3="-1.033634"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-5.051239"
                        y3="1.918806"
                        z3="-2.140465"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.226008"
                        y3="-1.800871"
                        z3="-0.279783"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.306625"
                        y3="-4.25276"
                        z3="1.654135"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.85473"
                        y3="-3.156101"
                        z3="-2.347275"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.194965"
                        y3="-5.00181"
                        z3="-2.273696"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a30 a45" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a46" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
               </bondArray>
               <formula concise="C19H15F7N4O2">
                  <atomArray count="19 15 7 4 2" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">449.21772239999973</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C19H15F7N4O2/c1-11(31)30-15-5-4-14(17(20,18(21,22)23)19(24,25)26)7-13(15)10-29(16(30)32)28-9-12-3-2-6-27-8-12/h2-8,28H,9-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,29,21,20,32,19,30,26,15,25,27,14,17,16,22,18,23,24,1,2,3,4,5,6,7,13,12,10,11,9,8/E:(18,19)(21,22,23,24,25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,27.2,31.1,32.1/rA:47nFFFFFFFO1O1NNNN2C3CC3C3CC3C3C3C3CCC3CC3CC3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10;;;s10s14;s11s14;;s1s17;s14s17;s16;s17s20;s8s10s11;s2s3s4s18;s5s6s7s18;s9s11;s12;s26;s25;s27;s13s27;s29;s13s31;s15;s15;s19;s20;s21;s12;s26;s26;s28;s28;s28;s29;s30;s31;s32;/rC:3.7634,2.2729,-1.0945;3.4564,2.6308,1.5108;5.2028,1.4419,1.1118;3.4322,.5208,1.923;5.2115,.165,-1.3581;3.2769,-.3173,-2.1518;3.8898,-1.1125,-.2459;-3.9619,.892,1.4426;-2.6452,2.4572,-2.0833;-2.2558,-.5816,1.2457;-2.3845,1.2159,-.2115;-2.6563,-1.3578,2.3182;-2.6905,-4.7061,-.3068;-.2903,.1045,.0611;-1.135,-1.062,.4583;-.9685,1.2658,-.2819;1.8164,1.1902,-.3298;3.3276,1.2068,-.3495;1.091,.068,.0514;-.252,2.4037,-.6234;1.1311,2.3552,-.6517;-2.9585,.5186,.8831;3.8743,1.4468,1.0762;3.9421,-.0383,-1.037;-3.1685,1.8169,-1.2101;-3.9022,-2.092,2.1012;-3.7908,-2.9199,.8559;-4.6569,1.5877,-1.1836;-4.5132,-2.6175,-.2881;-2.8944,-3.9836,.7813;-4.311,-3.3671,-1.4368;-3.3852,-4.3972,-1.3941;-1.4843,-1.6082,-.4263;-.5823,-1.7641,1.078;1.5771,-.8534,.34;-.7497,3.3285,-.864;1.666,3.2515,-.9279;-2.7155,-.7808,3.1479;-4.7812,-1.4439,2.042;-4.0296,-2.7335,2.9766;-5.1299,2.1584,-.3875;-4.9222,.5423,-1.0336;-5.0512,1.9188,-2.1405;-5.226,-1.8009,-.2798;-2.3066,-4.2528,1.6541;-4.8547,-3.1561,-2.3473;-3.195,-5.0018,-2.2737;</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">-1801.65375517</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3511.08372885</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-5312.73748402</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-9461.83619877</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">4149.09871475</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3596.72807056</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1795.07431539</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00366527</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">118.000026564744</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">118.000026564744</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">236.000053129488</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-158.796727153163</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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75.7282 76.0542 76.1844 76.3693 76.5229 76.8038 76.8648 77.1532 77.3191 77.4402 77.6800 78.0413 78.0712 78.2490 78.4788 78.5734 78.6909 78.8169 78.8453 79.1190 79.2392 79.5132 79.5324 79.8231 79.8713 80.0077 80.0991 80.3086 80.5540 80.7612 81.0154 81.1674 81.1835 81.3804 81.4361 81.8093 81.9032 82.1204 82.2046 82.3178 82.4419 82.6577 82.6840 82.9115 83.0156 83.0363 83.1210 83.4007 83.5345 83.5988 83.6624 83.9747 84.1173 84.2263 84.3665 84.4606 84.6369 84.7245 84.9498 85.0830 85.1530 85.3081 85.4357 85.6240 85.6860 85.8434 85.9469 86.0588 86.1666 86.2201 86.3180 86.4186 86.5776 86.7937 87.0390 87.1128 87.1888 87.3125 87.4579 87.5203 87.7090 87.7566 87.9633 88.1125 88.2601 88.3034 88.4359 88.5442 88.7222 88.8195 88.9364 89.1272 89.1923 89.3071 89.4096 89.4596 89.6527 89.7137 89.9907 90.1197 90.1683 90.4354 90.4969 90.7043 90.8472 90.9841 91.0223 91.2162 91.3335 91.4002 91.4990 91.6666 91.7807 91.9566 92.0835 92.1343 92.2360 92.5196 92.5996 92.6457 92.8320 93.0681 93.2998 93.3560 93.4541 93.5852 93.7216 93.8259 94.1292 94.1603 94.2946 94.4224 94.6672 94.7933 94.9241 94.9690 95.0921 95.2507 95.4929 95.6973 95.7785 95.9449 96.0909 96.1996 96.2893 96.4476 96.5277 96.6950 96.7637 96.8358 96.9901 97.2007 97.3251 97.5084 97.6949 97.9395 98.0268 98.1055 98.2551 98.4844 98.5450 98.6175 98.8477 99.0211 99.3186 99.3941 99.5518 99.8049 99.8529 100.0192 100.2734 100.3240 100.4002 100.5145 100.5969 100.8816 101.3555 101.4253 101.7443 101.8502 101.8905 102.1033 102.1990 102.4815 102.7354 102.9271 103.1600 103.3963 103.4679 103.6646 103.7976 103.9081 104.1734 104.3592 104.5179 104.6261 105.0233 105.1154 105.1938 105.2216 105.3871 105.5547 105.6247 105.8295 106.0125 106.3326 106.4886 106.6977 106.7948 106.9347 107.2140 107.2436 107.4859 107.6467 107.7006 107.8389 108.0160 108.1775 108.4767 108.5446 108.7128 108.8389 108.9703 109.0206 109.2215 109.5555 109.6738 109.7499 110.0373 110.1197 110.2416 110.3024 110.4404 110.5867 110.7417 110.8833 111.0166 111.1463 111.1841 111.4404 111.4661 111.6125 111.8134 111.9673 112.0955 112.2030 112.5246 112.6645 112.7081 112.9366 112.9619 113.2593 113.3479 113.5443 113.6648 113.9486 114.1920 114.2637 114.4499 114.6973 114.8427 115.0625 115.2993 115.4484 115.4904 115.9316 115.9863 116.1630 116.3526 116.4499 116.4817 116.6183 116.6996 117.1534 117.2742 117.4382 117.5054 117.7697 117.8673 118.1955 118.2983 118.4309 118.5311 118.7151 118.8542 119.1327 119.4286 119.5220 119.6457 119.7302 119.9210 120.1479 120.2681 120.3993 120.5420 120.7140 120.9373 121.3906 121.6678 121.7584 121.9479 122.1847 122.5670 122.7788 123.0690 123.1353 123.4289 123.5570 123.7755 123.9436 124.0319 124.2850 124.3973 124.6377 124.9574 125.0474 125.5022 125.6838 126.0230 126.4428 126.7650 127.2350 127.6589 127.8992 128.1366 128.6713 128.9012 129.1229 129.4049 129.8546 130.0357 130.2804 130.5088 131.0314 131.1232 131.4430 131.6902 132.0972 132.4592 132.8731 133.1014 133.2413 133.7900 133.9449 134.1168 134.2483 134.3934 134.7944 135.1140 135.2252 135.6154 135.8030 135.8631 136.5665 136.6393 136.7815 136.9555 137.2834 137.8871 138.0095 138.6231 138.7889 138.9319 139.0299 139.4386 139.6889 139.9122 140.1198 140.2651 140.7304 140.8480 141.3755 141.6263 141.7383 142.0008 142.3207 142.6430 142.7703 143.0094 143.2772 143.4168 143.4915 143.8368 144.0078 144.2640 144.4774 144.6981 144.9789 145.0652 145.4876 145.6299 146.0449 146.1993 146.3236 146.5781 146.9278 147.2156 147.3401 147.9310 148.0056 148.3731 148.6028 148.7404 148.9770 149.1377 149.3222 149.3417 149.7198 149.8489 149.9071 150.1002 150.3166 150.3863 150.6355 150.7802 151.0417 151.3784 151.7356 152.2208 152.3673 152.9225 153.1046 153.2999 154.0391 154.6557 154.9475 155.3858 155.8049 155.9855 156.4514 156.5561 156.6509 157.3149 157.4670 157.5286 157.8212 158.3012 158.5696 158.9009 159.1698 159.8015 159.8364 160.9112 161.8144 162.3460 162.6331 163.5636 164.0601 164.6317 164.9144 165.6620 166.2926 167.8884 168.2121 169.8343 170.3137 170.4516 171.9967 172.2913 173.1409 174.2830 177.1445 177.7267 178.0793 179.3410 179.5701 180.3933 182.3607 183.8260 184.9241 186.5046 186.9941 187.0322 188.0782 188.1438 188.1554 188.2031 188.2418 188.2717 188.3527 188.3890 188.4011 188.4946 188.5505 188.6809 188.7757 188.8504 188.8585 188.8960 189.0371 189.2958 189.8878 189.9546 191.6986 191.8167 192.0045 192.4086 192.4662 192.6338 192.8359 193.1819 193.7243 194.4032 194.5341 194.5849 194.7286 195.0226 196.2123 196.3363 196.3699 196.4573 197.4914 199.1690 199.6075 199.7368 200.9552 202.5985 202.9519 203.0800 203.2947 203.8086 204.1834 207.3561 207.5831 209.1611 209.7984 209.9392 210.6274 227.4028 228.0964 228.3195 228.5377 228.7942 228.9013 230.4201 232.0368 232.8556 233.1798 233.4795 234.2245 235.0143 236.2945 238.8453 239.2146 240.6323 240.9598 241.2604 241.7152 243.7413 244.2793 245.1188 245.2927 245.4229 245.8613 246.8203 246.9460 247.6138 247.7343 247.8114 250.4103 250.9370 251.1094 252.1667 618.2843 622.0847 624.6834 625.4673 628.1168 631.8474 632.7690 634.4968 636.4487 637.1287 637.7659 638.0586 639.2630 641.9575 643.1306 645.9341 646.6192 649.0880 657.0181 888.3571 892.2202 897.7810 904.7092 1197.9963 1200.9036 1559.8525 1560.2363 1561.5161 1562.1305 1563.5984 1564.6159 1569.1044</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="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="47">-0.188085 -0.151429 -0.148741 -0.155385 -0.143289 -0.148656 -0.160752 -0.384523 -0.355640 -0.007526 -0.083744 -0.181405 -0.282626 -0.037787 -0.084819 0.083880 -0.059890 0.174726 -0.092888 -0.133847 -0.111365 0.250436 0.457888 0.477256 0.298044 -0.080897 0.008148 -0.251917 -0.169539 -0.015762 -0.099424 0.004308 0.113045 0.100699 0.125051 0.132513 0.129209 0.124705 0.123158 0.109621 0.119624 0.081680 0.112860 0.135678 0.116621 0.128657 0.122131</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="47">F F F F F F F O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="47">9.1881 9.1514 9.1487 9.1554 9.1433 9.1487 9.1608 8.3845 8.3556 7.0075 7.0837 7.1814 7.2826 6.0378 6.0848 5.9161 6.0599 5.8253 6.0929 6.1338 6.1114 5.7496 5.5421 5.5227 5.7020 6.0809 5.9919 6.2519 6.1695 6.0158 6.0994 5.9957 0.8870 0.8993 0.8749 0.8675 0.8708 0.8753 0.8768 0.8904 0.8804 0.9183 0.8871 0.8643 0.8834 0.8713 0.8779</array>
                     <array dataType="xsd:double" dictRef="o:za" size="47">9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 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 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</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="47">-0.1881 -0.1514 -0.1487 -0.1554 -0.1433 -0.1487 -0.1608 -0.3845 -0.3556 -0.0075 -0.0837 -0.1814 -0.2826 -0.0378 -0.0848 0.0839 -0.0599 0.1747 -0.0929 -0.1338 -0.1114 0.2504 0.4579 0.4773 0.2980 -0.0809 0.0081 -0.2519 -0.1695 -0.0158 -0.0994 0.0043 0.1130 0.1007 0.1251 0.1325 0.1292 0.1247 0.1232 0.1096 0.1196 0.0817 0.1129 0.1357 0.1166 0.1287 0.1221</array>
                     <array dataType="xsd:double" dictRef="o:va" size="47">1.1119 1.1705 1.1757 1.1615 1.1840 1.1696 1.1526 2.1175 2.1269 3.1014 3.1102 2.9224 3.0979 3.8983 3.8883 3.9060 3.8114 4.0766 4.0098 4.0472 4.0645 4.4014 4.4821 4.4784 4.1015 3.8822 3.5847 3.8919 3.9702 4.0625 3.9010 4.0281 0.9794 1.0214 1.0351 1.0268 1.0214 1.0395 1.0071 1.0064 1.0130 1.0074 1.0172 1.0014 1.0178 1.0007 1.0017</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="47">1.1119 1.1705 1.1757 1.1615 1.1840 1.1696 1.1526 2.1175 2.1269 3.1014 3.1102 2.9224 3.0979 3.8983 3.8883 3.9060 3.8114 4.0766 4.0098 4.0472 4.0645 4.4014 4.4821 4.4784 4.1015 3.8822 3.5847 3.8919 3.9702 4.0625 3.9010 4.0281 0.9794 1.0214 1.0351 1.0268 1.0214 1.0395 1.0071 1.0064 1.0130 1.0074 1.0172 1.0014 1.0178 1.0007 1.0017</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="47">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">1.0286 1.1434 1.1555 1.1316 1.1719 1.1454 1.1060 1.9872 2.0081 0.8957 0.9025 1.2613 0.9499 1.0298 1.0829 0.9499 0.9997 1.5305 1.4640 0.9185 1.3941 1.4483 0.9756 0.9882 1.4422 0.9572 1.4308 1.4051 0.9804 0.9629 0.8805 1.4863 0.9351 0.9498 0.9722 0.8881 1.0377 0.9832 1.3883 1.3351 0.9651 0.9687 0.9916 1.4416 0.9803 1.0129 1.4158 0.9778 0.9927</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="49">0 17 1 22 2 22 3 22 4 23 5 23 6 23 7 21 8 24 9 11 9 14 9 21 10 15 10 21 10 24 11 25 11 37 12 29 12 31 13 14 13 15 13 18 14 32 14 33 15 19 16 17 16 18 16 20 17 22 17 23 18 34 19 20 19 35 20 36 24 27 25 26 25 38 25 39 26 28 26 29 27 40 27 41 27 42 28 30 28 43 29 44 30 31 30 45 31 46</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.027737125</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1801.681492291198</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-65.44601 64.14358 -1.30242 -16.50416 15.95858 -0.54558 0.86336 -0.34545 0.51791</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.50406</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.82301</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
