<?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="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">F F F O O O O O N C C C 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 H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 2 2 2 2 2 3 4 4 4 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 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="6.230474"
                        y3="-2.388163"
                        z3="-1.186617"/>
                  <atom elementType="F"
                        id="a2"
                        x3="5.306794"
                        y3="-1.14088"
                        z3="-2.66508"/>
                  <atom elementType="F"
                        id="a3"
                        x3="7.270992"
                        y3="-0.653286"
                        z3="-1.928294"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.904612"
                        y3="2.062981"
                        z3="1.877751"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.668895"
                        y3="-1.47915"
                        z3="1.558372"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.117047"
                        y3="3.894487"
                        z3="2.644604"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.599593"
                        y3="-0.332946"
                        z3="-0.612489"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.3612"
                        y3="3.697359"
                        z3="0.416729"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.059564"
                        y3="-0.574737"
                        z3="-1.086826"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.459709"
                        y3="0.121597"
                        z3="0.584664"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.900751"
                        y3="-0.759825"
                        z3="-0.42272"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.491082"
                        y3="1.396191"
                        z3="0.221322"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.819771"
                        y3="0.440051"
                        z3="-0.79045"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.30373"
                        y3="1.215391"
                        z3="0.870803"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.235302"
                        y3="-0.128755"
                        z3="1.235866"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.914813"
                        y3="-2.129325"
                        z3="-0.122172"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.105249"
                        y3="-1.877286"
                        z3="-0.750962"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.496364"
                        y3="-1.221296"
                        z3="0.882439"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.099932"
                        y3="0.594461"
                        z3="-1.568841"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.404798"
                        y3="2.543375"
                        z3="0.525744"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.086197"
                        y3="-3.331858"
                        z3="-0.456472"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.288124"
                        y3="-0.429107"
                        z3="-2.674531"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.852652"
                        y3="-1.171457"
                        z3="0.967268"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.963358"
                        y3="-0.362604"
                        z3="-0.157127"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.994301"
                        y3="-1.700971"
                        z3="1.559514"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.447287"
                        y3="3.27439"
                        z3="1.52938"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.215359"
                        y3="-0.09849"
                        z3="-0.692698"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.240162"
                        y3="-1.433532"
                        z3="1.023571"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.343826"
                        y3="-0.638099"
                        z3="-0.10583"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.608101"
                        y3="5.214768"
                        z3="2.49785"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.085054"
                        y3="-1.121706"
                        z3="-1.581466"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.879614"
                        y3="0.522517"
                        z3="2.023113"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.474062"
                        y3="-2.542953"
                        z3="-1.521014"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.944948"
                        y3="0.54129"
                        z3="-0.873353"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.139742"
                        y3="1.605897"
                        z3="-1.986284"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.450253"
                        y3="2.245992"
                        z3="0.463416"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.24815"
                        y3="2.9386"
                        z3="1.527593"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.25532"
                        y3="3.361758"
                        z3="-0.181268"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.60939"
                        y3="-3.972444"
                        z3="-1.163821"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.87003"
                        y3="-3.056943"
                        z3="-0.905115"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.134846"
                        y3="-3.923666"
                        z3="0.432265"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.304162"
                        y3="-1.443477"
                        z3="-2.280902"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.230065"
                        y3="-0.249231"
                        z3="-3.19254"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.483049"
                        y3="-0.378381"
                        z3="-3.405456"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.086591"
                        y3="0.069423"
                        z3="-0.620631"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.898757"
                        y3="-2.322691"
                        z3="2.439582"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.303325"
                        y3="0.541044"
                        z3="-1.560354"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.12939"
                        y3="-1.837733"
                        z3="1.487973"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.68736"
                        y3="5.227043"
                        z3="1.914686"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.404217"
                        y3="5.565412"
                        z3="3.505193"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.334887"
                        y3="5.873995"
                        z3="2.023163"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
               </bondArray>
               <formula concise="C22H20F3NO5">
                  <atomArray count="22 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">415.2343095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H20F3NO5/c1-5-17-13(3)20(30-21(27)28-4)16-11-19(12(2)10-18(16)26-17)29-14-6-8-15(9-7-14)31-22(23,24)25/h6-11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.2305,-2.3882,-1.1866;5.3068,-1.1409,-2.6651;7.271,-.6533,-1.9283;-2.9046,2.063,1.8778;.6689,-1.4791,1.5584;-2.117,3.8945,2.6446;5.5996,-.3329,-.6125;-2.3612,3.6974,.4167;-4.0596,-.5747,-1.0868;-2.4597,.1216,.5847;-2.9008,-.7598,-.4227;-4.4911,1.3962,.2213;-4.8198,.4401,-.7904;-3.3037,1.2154,.8708;-1.2353,-.1288,1.2359;-.9148,-2.1293,-.1222;-2.1052,-1.8773,-.751;-.4964,-1.2213,.8824;-6.0999,.5945,-1.5688;-5.4048,2.5434,.5257;-.0862,-3.3319,-.4565;-6.2881,-.4291,-2.6745;1.8527,-1.1715,.9673;1.9634,-.3626,-.1571;2.9943,-1.701,1.5595;-2.4473,3.2744,1.5294;3.2154,-.0985,-.6927;4.2402,-1.4335,1.0236;4.3438,-.6381,-.1058;-1.6081,5.2148,2.4979;6.0851,-1.1217,-1.5815;-.8796,.5225,2.0231;-2.4741,-2.543,-1.521;-6.9449,.5413,-.8734;-6.1397,1.6059,-1.9863;-6.4503,2.246,.4634;-5.2481,2.9386,1.5276;-5.2553,3.3618,-.1813;-.6094,-3.9724,-1.1638;.87,-3.0569,-.9051;.1348,-3.9237,.4323;-6.3042,-1.4435,-2.2809;-7.2301,-.2492,-3.1925;-5.483,-.3784,-3.4055;1.0866,.0694,-.6206;2.8988,-2.3227,2.4396;3.3033,.541,-1.5604;5.1294,-1.8377,1.488;-.6874,5.227,1.9147;-1.4042,5.5654,3.5052;-2.3349,5.874,2.0232;</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">1739</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">226</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1241</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3030.5376748820 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">4.445e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.331 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">0.318 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.658 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="6.23047427"
                                 y3="-2.38816309"
                                 z3="-1.18661718">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="5.30679427"
                                 y3="-1.1408803"
                                 z3="-2.66507958">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="7.27099225"
                                 y3="-0.65328574"
                                 z3="-1.92829399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.90461166"
                                 y3="2.06298124"
                                 z3="1.87775147">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.66889525"
                                 y3="-1.47915019"
                                 z3="1.55837213">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.1170474"
                                 y3="3.89448691"
                                 z3="2.64460371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.5995927"
                                 y3="-0.33294638"
                                 z3="-0.61248895">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.36120037"
                                 y3="3.69735907"
                                 z3="0.41672857">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.05956423"
                                 y3="-0.57473678"
                                 z3="-1.08682614">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.45970904"
                                 y3="0.12159723"
                                 z3="0.58466369">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.90075103"
                                 y3="-0.75982452"
                                 z3="-0.42271997">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.4910821"
                                 y3="1.39619052"
                                 z3="0.22132199">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.8197707"
                                 y3="0.44005054"
                                 z3="-0.79044979">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.30373015"
                                 y3="1.21539082"
                                 z3="0.87080267">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.23530244"
                                 y3="-0.12875528"
                                 z3="1.23586628">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.91481279"
                                 y3="-2.12932481"
                                 z3="-0.12217177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.10524885"
                                 y3="-1.87728562"
                                 z3="-0.75096158">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.49636426"
                                 y3="-1.22129642"
                                 z3="0.88243855">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.09993198"
                                 y3="0.5944608"
                                 z3="-1.5688415">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.40479787"
                                 y3="2.54337519"
                                 z3="0.52574351">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.08619712"
                                 y3="-3.33185814"
                                 z3="-0.45647172">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.28812374"
                                 y3="-0.42910725"
                                 z3="-2.67453081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.852652"
                                 y3="-1.17145655"
                                 z3="0.96726771">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.963358"
                                 y3="-0.36260431"
                                 z3="-0.15712709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.99430069"
                                 y3="-1.70097067"
                                 z3="1.55951439">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-2.44728656"
                                 y3="3.27439044"
                                 z3="1.52937998">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.21535945"
                                 y3="-0.09848967"
                                 z3="-0.69269756">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.24016186"
                                 y3="-1.43353163"
                                 z3="1.02357065">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.34382579"
                                 y3="-0.63809877"
                                 z3="-0.10583047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.60810097"
                                 y3="5.21476771"
                                 z3="2.49784996">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.08505374"
                                 y3="-1.1217063"
                                 z3="-1.58146647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.87961399"
                                 y3="0.52251745"
                                 z3="2.02311293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.47406178"
                                 y3="-2.54295256"
                                 z3="-1.52101397">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.94494766"
                                 y3="0.54129039"
                                 z3="-0.87335336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.13974239"
                                 y3="1.60589669"
                                 z3="-1.98628433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.45025255"
                                 y3="2.24599176"
                                 z3="0.46341621">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.2481504"
                                 y3="2.93859985"
                                 z3="1.52759271">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.25531975"
                                 y3="3.36175779"
                                 z3="-0.1812682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.60938984"
                                 y3="-3.97244402"
                                 z3="-1.1638209">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.87003044"
                                 y3="-3.05694309"
                                 z3="-0.9051147">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.13484609"
                                 y3="-3.92366589"
                                 z3="0.43226509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-6.30416172"
                                 y3="-1.44347691"
                                 z3="-2.28090177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-7.23006464"
                                 y3="-0.24923074"
                                 z3="-3.19253961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.48304919"
                                 y3="-0.37838054"
                                 z3="-3.4054564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.08659098"
                                 y3="0.06942304"
                                 z3="-0.62063095">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.89875699"
                                 y3="-2.3226911"
                                 z3="2.43958249">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.30332543"
                                 y3="0.54104407"
                                 z3="-1.56035435">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.12939001"
                                 y3="-1.83773324"
                                 z3="1.48797291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.68735967"
                                 y3="5.22704294"
                                 z3="1.91468639">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.40421668"
                                 y3="5.56541244"
                                 z3="3.50519283">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.33488658"
                                 y3="5.87399489"
                                 z3="2.02316325">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a31" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a31" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a37" order="S"/>
                           <bond atomRefs2="a20 a38" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a41" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a40" order="S"/>
                           <bond atomRefs2="a22 a43" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a44" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a27 a47" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a48" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a30 a50" order="S"/>
                           <bond atomRefs2="a30 a51" order="S"/>
                           <bond atomRefs2="a30 a49" order="S"/>
                        </bondArray>
                        <formula concise="C22H20F3NO5">
                           <atomArray count="22 20 3 1 5" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">415.2343095999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C22H20F3NO5/c1-5-17-13(3)20(30-21(27)28-4)16-11-19(12(2)10-18(16)26-17)29-14-6-8-15(9-7-14)31-22(23,24)25/h6-11H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.2305,-2.3882,-1.1866;5.3068,-1.1409,-2.6651;7.271,-.6533,-1.9283;-2.9046,2.063,1.8778;.6689,-1.4792,1.5584;-2.117,3.8945,2.6446;5.5996,-.3329,-.6125;-2.3612,3.6974,.4167;-4.0596,-.5747,-1.0868;-2.4597,.1216,.5847;-2.9008,-.7598,-.4227;-4.4911,1.3962,.2213;-4.8198,.4401,-.7904;-3.3037,1.2154,.8708;-1.2353,-.1288,1.2359;-.9148,-2.1293,-.1222;-2.1052,-1.8773,-.751;-.4964,-1.2213,.8824;-6.0999,.5945,-1.5688;-5.4048,2.5434,.5257;-.0862,-3.3319,-.4565;-6.2881,-.4291,-2.6745;1.8527,-1.1715,.9673;1.9634,-.3626,-.1571;2.9943,-1.701,1.5595;-2.4473,3.2744,1.5294;3.2154,-.0985,-.6927;4.2402,-1.4335,1.0236;4.3438,-.6381,-.1058;-1.6081,5.2148,2.4978;6.0851,-1.1217,-1.5815;-.8796,.5225,2.0231;-2.4741,-2.543,-1.521;-6.9449,.5413,-.8734;-6.1397,1.6059,-1.9863;-6.4503,2.246,.4634;-5.2482,2.9386,1.5276;-5.2553,3.3618,-.1813;-.6094,-3.9724,-1.1638;.87,-3.0569,-.9051;.1348,-3.9237,.4323;-6.3042,-1.4435,-2.2809;-7.2301,-.2492,-3.1925;-5.483,-.3784,-3.4055;1.0866,.0694,-.6206;2.8988,-2.3227,2.4396;3.3033,.541,-1.5604;5.1294,-1.8377,1.488;-.6874,5.227,1.9147;-1.4042,5.5654,3.5052;-2.3349,5.874,2.0232;</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="6.230474"
                        y3="-2.388163"
                        z3="-1.186617"/>
                  <atom elementType="F"
                        id="a2"
                        x3="5.306794"
                        y3="-1.14088"
                        z3="-2.66508"/>
                  <atom elementType="F"
                        id="a3"
                        x3="7.270992"
                        y3="-0.653286"
                        z3="-1.928294"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.904612"
                        y3="2.062981"
                        z3="1.877751"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.668895"
                        y3="-1.47915"
                        z3="1.558372"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.117047"
                        y3="3.894487"
                        z3="2.644604"/>
                  <atom elementType="O"
                        id="a7"
                        x3="5.599593"
                        y3="-0.332946"
                        z3="-0.612489"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.3612"
                        y3="3.697359"
                        z3="0.416729"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.059564"
                        y3="-0.574737"
                        z3="-1.086826"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.459709"
                        y3="0.121597"
                        z3="0.584664"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.900751"
                        y3="-0.759825"
                        z3="-0.42272"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.491082"
                        y3="1.396191"
                        z3="0.221322"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.819771"
                        y3="0.440051"
                        z3="-0.79045"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.30373"
                        y3="1.215391"
                        z3="0.870803"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.235302"
                        y3="-0.128755"
                        z3="1.235866"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.914813"
                        y3="-2.129325"
                        z3="-0.122172"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.105249"
                        y3="-1.877286"
                        z3="-0.750962"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.496364"
                        y3="-1.221296"
                        z3="0.882439"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-6.099932"
                        y3="0.594461"
                        z3="-1.568841"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.404798"
                        y3="2.543375"
                        z3="0.525744"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.086197"
                        y3="-3.331858"
                        z3="-0.456472"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.288124"
                        y3="-0.429107"
                        z3="-2.674531"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.852652"
                        y3="-1.171457"
                        z3="0.967268"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.963358"
                        y3="-0.362604"
                        z3="-0.157127"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.994301"
                        y3="-1.700971"
                        z3="1.559514"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-2.447287"
                        y3="3.27439"
                        z3="1.52938"/>
                  <atom elementType="C"
                        id="a27"
                        x3="3.215359"
                        y3="-0.09849"
                        z3="-0.692698"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.240162"
                        y3="-1.433532"
                        z3="1.023571"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.343826"
                        y3="-0.638099"
                        z3="-0.10583"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.608101"
                        y3="5.214768"
                        z3="2.49785"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.085054"
                        y3="-1.121706"
                        z3="-1.581466"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.879614"
                        y3="0.522517"
                        z3="2.023113"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.474062"
                        y3="-2.542953"
                        z3="-1.521014"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.944948"
                        y3="0.54129"
                        z3="-0.873353"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-6.139742"
                        y3="1.605897"
                        z3="-1.986284"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-6.450253"
                        y3="2.245992"
                        z3="0.463416"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.24815"
                        y3="2.9386"
                        z3="1.527593"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.25532"
                        y3="3.361758"
                        z3="-0.181268"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.60939"
                        y3="-3.972444"
                        z3="-1.163821"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.87003"
                        y3="-3.056943"
                        z3="-0.905115"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.134846"
                        y3="-3.923666"
                        z3="0.432265"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-6.304162"
                        y3="-1.443477"
                        z3="-2.280902"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.230065"
                        y3="-0.249231"
                        z3="-3.19254"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.483049"
                        y3="-0.378381"
                        z3="-3.405456"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.086591"
                        y3="0.069423"
                        z3="-0.620631"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.898757"
                        y3="-2.322691"
                        z3="2.439582"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.303325"
                        y3="0.541044"
                        z3="-1.560354"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.12939"
                        y3="-1.837733"
                        z3="1.487973"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.68736"
                        y3="5.227043"
                        z3="1.914686"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.404217"
                        y3="5.565412"
                        z3="3.505193"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.334887"
                        y3="5.873995"
                        z3="2.023163"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a31" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a31" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a37" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a40" order="S"/>
                  <bond atomRefs2="a22 a43" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a27 a47" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a48" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
                  <bond atomRefs2="a30 a51" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
               </bondArray>
               <formula concise="C22H20F3NO5">
                  <atomArray count="22 20 3 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">415.2343095999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C22H20F3NO5/c1-5-17-13(3)20(30-21(27)28-4)16-11-19(12(2)10-18(16)26-17)29-14-6-8-15(9-7-14)31-22(23,24)25/h6-11H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.2305,-2.3882,-1.1866;5.3068,-1.1409,-2.6651;7.271,-.6533,-1.9283;-2.9046,2.063,1.8778;.6689,-1.4791,1.5584;-2.117,3.8945,2.6446;5.5996,-.3329,-.6125;-2.3612,3.6974,.4167;-4.0596,-.5747,-1.0868;-2.4597,.1216,.5847;-2.9008,-.7598,-.4227;-4.4911,1.3962,.2213;-4.8198,.4401,-.7904;-3.3037,1.2154,.8708;-1.2353,-.1288,1.2359;-.9148,-2.1293,-.1222;-2.1052,-1.8773,-.751;-.4964,-1.2213,.8824;-6.0999,.5945,-1.5688;-5.4048,2.5434,.5257;-.0862,-3.3319,-.4565;-6.2881,-.4291,-2.6745;1.8527,-1.1715,.9673;1.9634,-.3626,-.1571;2.9943,-1.701,1.5595;-2.4473,3.2744,1.5294;3.2154,-.0985,-.6927;4.2402,-1.4335,1.0236;4.3438,-.6381,-.1058;-1.6081,5.2148,2.4979;6.0851,-1.1217,-1.5815;-.8796,.5225,2.0231;-2.4741,-2.543,-1.521;-6.9449,.5413,-.8734;-6.1397,1.6059,-1.9863;-6.4503,2.246,.4634;-5.2481,2.9386,1.5276;-5.2553,3.3618,-.1813;-.6094,-3.9724,-1.1638;.87,-3.0569,-.9051;.1348,-3.9237,.4323;-6.3042,-1.4435,-2.2809;-7.2301,-.2492,-3.1925;-5.483,-.3784,-3.4055;1.0866,.0694,-.6206;2.8988,-2.3227,2.4396;3.3033,.541,-1.5604;5.1294,-1.8377,1.488;-.6874,5.227,1.9147;-1.4042,5.5654,3.5052;-2.3349,5.874,2.0232;</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">-1581.00300181</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">3030.53767488</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4611.54067669</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-8189.85706771</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3578.31639101</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3155.84277531</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1574.83977350</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00391356</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">113.000141005003</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">113.000141005003</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">226.000282010006</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-144.865628008244</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1241">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1241">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="1241"
                            units="nonsi:electronvolt">-675.5323 -675.4666 -675.4606 -525.3301 -525.2040 -525.1116 -524.7181 -523.3296 -392.2297 -287.8230 -284.8234 -281.9553 -281.8759 -281.6970 -281.5990 -281.5265 -281.0267 -280.7798 -280.3678 -280.3550 -280.3213 -280.2744 -280.2706 -280.1230 -280.0960 -280.0795 -279.8525 -279.8485 -279.7787 -279.6896 -279.1433 -39.6765 -36.9740 -36.8356 -35.1908 -33.4735 -33.1517 -32.8645 -31.6080 -29.3090 -27.2437 -26.7917 -25.8894 -25.1339 -24.5636 -24.1997 -24.1798 -23.8721 -23.2773 -22.9854 -22.2611 -21.6912 -21.3280 -20.8473 -20.5708 -20.4410 -19.8190 -19.7337 -19.6254 -19.5425 -18.9566 -18.6465 -18.3320 -17.9834 -17.7072 -17.0292 -16.9164 -16.8073 -16.5255 -16.4161 -16.0051 -15.8488 -15.7877 -15.5919 -15.3440 -15.2771 -15.1738 -15.0805 -14.9723 -14.9407 -14.9138 -14.8051 -14.6421 -14.5383 -14.4112 -14.2139 -14.1967 -14.1735 -14.0385 -13.9002 -13.7500 -13.6579 -13.5913 -13.4530 -13.1176 -13.0705 -12.7653 -12.6983 -12.6075 -12.2131 -12.1509 -11.9572 -11.8498 -11.5606 -11.5439 -11.4047 -11.1402 -10.6677 -9.8568 -9.6544 -8.9407 -8.7360 -8.6382 0.3048 1.2177 1.2705 1.7024 2.4537 2.8521 3.0207 3.2682 3.3463 3.6508 3.7897 3.9270 4.1235 4.2197 4.2898 4.4384 4.4700 4.6947 4.8416 4.9239 5.1771 5.1898 5.3239 5.4205 5.4905 5.5277 5.5943 5.7272 5.8399 5.9327 6.0298 6.1217 6.3342 6.3920 6.4895 6.5741 6.6858 6.7866 6.9454 7.0708 7.0895 7.2169 7.2497 7.4158 7.5570 7.5971 7.6118 7.7819 7.8659 7.9110 7.9882 8.2400 8.3259 8.4541 8.5202 8.6385 8.7363 8.8084 8.9859 9.1173 9.2443 9.2998 9.3554 9.3975 9.5351 9.6641 9.6741 9.8092 9.9405 10.0941 10.1156 10.2502 10.3974 10.4631 10.5157 10.6302 10.6822 10.7548 10.9917 11.0017 11.0577 11.2239 11.2851 11.3420 11.5531 11.5791 11.6257 11.8331 11.9676 12.0768 12.1930 12.2535 12.2782 12.3669 12.4505 12.5519 12.6374 12.7451 12.8907 12.9930 13.0672 13.1553 13.2959 13.4561 13.5240 13.5843 13.6660 13.6835 13.8639 13.9685 14.0190 14.0888 14.1283 14.1878 14.3037 14.3650 14.5234 14.6298 14.7043 14.8711 14.9297 15.0237 15.1151 15.1376 15.2365 15.3449 15.3738 15.5077 15.5477 15.6706 15.7191 15.8770 15.9863 16.0792 16.1407 16.2566 16.3274 16.4283 16.4912 16.5676 16.6930 16.8686 16.9859 17.1363 17.2210 17.3987 17.5292 17.6943 17.8728 17.9292 18.1879 18.2515 18.3860 18.4888 18.5433 18.6515 18.8234 18.9716 19.0478 19.1840 19.3066 19.4651 19.6658 19.7410 19.7568 19.9224 19.9433 20.0736 20.2243 20.3996 20.4206 20.5200 20.7265 20.7518 20.9016 21.1013 21.1748 21.3780 21.4934 21.6342 21.6972 21.7582 21.8000 22.0612 22.2790 22.4163 22.5629 22.5831 22.7381 22.7592 22.9935 23.0655 23.1038 23.3804 23.4605 23.5204 23.7292 23.8047 23.8704 23.9071 24.0363 24.1370 24.2677 24.3550 24.4981 24.5493 24.6209 24.8327 24.8686 25.0047 25.2579 25.3676 25.4140 25.5394 25.8078 25.8810 25.9849 26.0573 26.0786 26.2168 26.4754 26.4975 26.7068 26.8244 26.9017 27.0418 27.1674 27.3248 27.5469 27.6003 27.6547 27.7814 27.8233 27.9113 28.0520 28.2788 28.3068 28.4824 28.5573 28.6928 28.7333 28.9762 29.0062 29.1343 29.2556 29.3836 29.4472 29.5848 29.7147 29.7975 29.8348 30.0738 30.1422 30.1689 30.3929 30.5290 30.6132 30.9974 31.0629 31.1690 31.2704 31.3348 31.4887 31.7135 31.8325 31.9170 31.9663 32.0941 32.2459 32.3701 32.5660 32.5951 32.7034 32.8391 33.0093 33.0310 33.2664 33.3521 33.7307 33.8477 33.9072 34.2462 34.3270 34.5914 34.6507 34.7336 34.7644 34.9428 35.1218 35.2107 35.3919 35.7579 35.7896 35.9919 36.1237 36.1742 36.3805 36.6044 36.8094 36.9779 37.0155 37.1007 37.2333 37.3723 37.6584 37.8029 37.9248 37.9951 38.1852 38.3172 38.3659 38.6200 38.6669 38.8056 39.2345 39.3390 39.4223 39.6685 39.7296 39.9095 39.9424 40.0087 40.3929 40.4885 40.6371 40.8709 41.0020 41.0106 41.0898 41.2174 41.4434 41.5223 41.6742 41.7889 41.9314 42.2315 42.3554 42.3685 42.4986 42.7913 42.8792 42.9749 43.0695 43.2127 43.2326 43.3175 43.4341 43.5051 43.6596 43.7356 43.8870 43.9384 44.0517 44.2704 44.3247 44.4864 44.6285 44.7160 44.8932 45.0284 45.0966 45.3037 45.4338 45.5412 45.6817 45.8535 45.8916 46.1146 46.2186 46.2731 46.3815 46.6387 46.7102 46.9722 47.0835 47.1974 47.4163 47.5214 47.7656 47.9035 47.9866 48.1338 48.3248 48.4028 48.7423 48.9678 49.0363 49.1810 49.3429 49.5541 49.8989 49.9694 50.1009 50.2315 50.3646 50.5177 50.7189 50.9400 50.9972 51.2148 51.7144 51.8992 52.3406 52.4186 52.6637 52.8697 52.9181 53.4647 53.5047 54.0041 54.2544 54.4393 54.5227 54.8584 55.0287 55.1018 55.3595 55.5152 55.6456 55.7744 56.0972 56.2542 56.2671 56.4282 56.5316 56.8624 57.0283 57.2645 57.3578 57.6650 57.7701 57.8675 58.1368 58.3564 58.4681 58.7605 58.9909 59.1737 59.4968 59.6020 59.9713 60.2058 60.2076 60.2774 60.4022 60.6323 60.7096 61.0813 61.2839 61.6184 61.7792 61.9647 62.1533 62.3064 62.3390 62.7555 63.0861 63.2525 63.6064 63.7683 64.0526 64.1498 64.3132 64.8613 64.9822 65.1325 65.2733 65.5145 65.5901 65.6976 65.8852 66.0571 66.1809 66.2452 66.4751 66.6668 66.9546 67.0794 67.2716 67.5370 67.6565 67.9452 68.1711 68.4096 68.6747 68.7081 68.7514 69.3991 69.7231 69.8861 70.0850 70.3479 70.5676 70.7021 70.9808 71.1795 71.4639 71.6082 71.7067 71.7603 71.8505 71.9344 72.1351 72.5239 72.6726 72.8657 73.0925 73.3951 73.5369 73.7393 74.3935 74.4266 74.8506 75.0419 75.1747 75.3429 75.5232 75.5612 75.6735 75.7881 76.1935 76.2960 76.6386 76.8351 76.9549 77.0884 77.2947 77.3229 77.4295 77.6985 77.8591 77.9531 78.1143 78.1358 78.2194 78.3713 78.5220 78.6496 78.7643 78.9787 79.0311 79.1517 79.2545 79.3810 79.5730 79.5968 79.7104 80.0366 80.0781 80.1932 80.2190 80.2436 80.4782 80.7007 80.8562 80.9977 81.1126 81.3391 81.3754 81.5049 81.5343 81.7633 81.9099 81.9625 82.0833 82.2145 82.3324 82.4377 82.4982 82.6298 82.6430 82.7968 82.9455 83.0225 83.1192 83.2433 83.4786 83.6675 83.7748 83.9903 84.2109 84.3439 84.5137 84.5820 84.7447 84.9023 84.9918 85.0951 85.1365 85.2649 85.5305 85.5981 85.6958 85.7771 85.8369 85.9555 86.1601 86.2371 86.3266 86.4255 86.5736 86.6918 86.8516 86.9677 87.0930 87.1818 87.2664 87.3000 87.4675 87.6229 87.7695 88.0151 88.1774 88.2567 88.2790 88.4047 88.6044 88.7848 88.8112 88.8612 88.9712 89.1701 89.2645 89.3070 89.4125 89.5635 89.6230 89.7755 89.8600 89.9659 90.1601 90.2642 90.3609 90.4596 90.5392 90.6644 90.7436 90.9990 91.0608 91.1678 91.3722 91.4349 91.4894 91.6674 91.7835 91.8499 91.9995 92.1502 92.2834 92.3175 92.4560 92.5192 92.6024 92.8229 92.9558 92.9870 93.1709 93.3413 93.4538 93.4718 93.6991 93.9719 94.0664 94.2306 94.4071 94.6161 94.6921 94.8947 94.9519 95.1140 95.3819 95.6361 95.8115 95.8324 96.0326 96.0781 96.1496 96.2318 96.3986 96.4588 96.5731 96.6054 96.8451 96.9216 97.0786 97.2360 97.4296 97.5436 97.7294 97.8703 98.0897 98.1886 98.2927 98.3262 98.4673 98.7076 98.8989 99.0203 99.0782 99.1935 99.2715 99.4481 99.6148 99.8542 100.0082 100.1046 100.2669 100.3297 100.3640 100.5985 100.6849 100.7597 101.0498 101.2350 101.4222 101.6393 101.7071 101.8326 102.0364 102.2305 102.4136 102.6405 102.7177 102.9255 102.9381 103.0304 103.1310 103.2356 103.4373 103.7068 103.8587 104.2382 104.3067 104.5196 104.7405 104.9128 105.0536 105.1902 105.3574 105.5523 105.6014 105.6748 105.7940 106.0911 106.1659 106.3328 106.4300 106.6488 106.7161 106.8496 106.9760 107.2192 107.2732 107.3442 107.6394 107.7580 107.8416 107.9938 108.1340 108.2962 108.3748 108.6787 108.7839 108.9694 109.0398 109.1957 109.3186 109.3592 109.5021 109.5330 109.6072 110.0414 110.1488 110.2865 110.3842 110.5946 110.6684 110.7351 111.0509 111.1902 111.2394 111.2629 111.6394 111.7820 111.8718 111.9295 112.0728 112.2487 112.4345 112.7208 112.7957 112.9372 113.1648 113.3504 113.3938 113.5718 113.7328 113.8561 113.9647 114.1143 114.2761 114.2902 114.6376 114.8166 114.8729 114.9124 115.0874 115.2761 115.3724 115.5797 115.6654 115.9207 116.0235 116.1350 116.2123 116.3649 116.7924 116.9969 117.0803 117.2393 117.3317 117.5345 117.6354 117.8350 117.9776 118.2160 118.2650 118.4090 118.5691 118.6482 118.8793 118.9588 119.1489 119.2051 119.3857 119.4807 119.6958 120.0754 120.2756 120.4118 120.5952 120.9077 121.2040 121.3189 121.6965 121.7288 121.8900 122.0282 122.2239 122.5670 122.6966 122.9960 123.3549 123.7018 123.9432 124.0618 124.2755 124.4301 124.7692 125.0711 125.1035 125.2252 125.4597 125.5659 125.8062 126.0466 126.2042 126.6396 126.8111 127.0086 127.4025 127.5413 127.8452 128.2716 128.4447 128.6751 128.9061 129.1071 129.4134 129.8388 130.1018 130.2707 130.6030 130.6953 130.8982 131.0519 131.2342 131.4341 131.5447 131.9256 132.2066 132.3885 132.6238 132.9822 133.1799 133.5718 133.7382 134.2089 134.4827 134.5276 134.7183 134.8443 135.0050 135.1426 135.9370 135.9974 136.3688 136.4595 136.7593 136.8714 137.2642 137.6561 137.6818 137.9277 138.1865 138.2336 138.5187 138.9061 139.0614 139.0941 139.4614 140.1629 140.6954 140.7737 140.9035 141.0002 141.3356 141.7469 141.9815 142.0242 142.4973 142.5873 142.6748 143.0057 143.0622 143.4946 143.7978 143.8532 144.1475 144.4301 144.8856 145.1579 145.2558 145.5597 145.7970 146.0592 146.1506 146.2964 146.7403 146.9155 147.2521 147.3755 147.5823 147.6061 147.8766 147.9307 148.1107 148.2266 148.4226 148.6582 148.8661 149.0378 149.2140 149.5687 149.8387 149.9343 150.2026 150.3713 150.4981 150.6405 151.0298 151.0905 151.2302 151.8118 152.1164 152.1950 152.5848 152.7499 153.0969 153.2492 153.3628 153.7343 153.8804 154.3228 154.3935 154.7098 154.8193 154.9833 155.3273 155.5322 155.9556 156.5505 156.7435 157.0958 157.2345 157.2439 157.6120 158.0963 158.3119 158.5907 158.8718 158.9831 159.8260 159.8680 160.3342 160.9699 161.3161 162.2150 162.2793 163.7330 164.1187 164.3573 165.0834 166.0564 166.1387 167.1400 167.6809 168.3788 168.6159 169.7866 170.5202 170.9553 171.9012 173.0218 173.6315 175.6342 176.8468 178.2530 178.3305 178.4924 178.9814 179.7320 180.2955 182.2671 182.5261 183.4151 184.1874 185.3069 185.4825 185.8067 186.1899 186.8011 187.3255 187.9837 188.3885 188.5204 188.5924 188.6694 188.7824 188.8533 188.9858 189.2060 189.7496 190.8765 191.3234 191.5625 191.8407 192.5548 192.8481 192.9506 194.5515 194.9312 195.1004 195.1142 195.6769 196.6758 197.2802 197.4186 198.9648 200.2558 200.8857 201.0044 204.7293 205.1138 206.5385 206.8256 207.6161 207.7071 207.9015 209.7585 209.8136 210.3735 228.2667 228.4727 228.5953 232.4677 232.6957 235.1529 239.1095 241.1876 242.0374 243.8849 245.2157 246.9143 247.0860 249.5470 250.1698 618.7414 620.0098 629.4955 630.1586 631.8084 632.2443 633.0661 633.5645 634.6307 635.8160 637.0705 637.9708 638.7250 640.7260 642.6788 643.9833 647.2364 647.7121 648.2381 649.0962 655.8422 656.9992 896.4280 1197.9270 1205.5060 1208.4309 1211.8227 1216.8463 1555.6562 1555.9842 1560.0476</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">F F F O O O O O N C C C 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 H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.171136 -0.171057 -0.156533 -0.306010 -0.295389 -0.263620 -0.296521 -0.353857 -0.307834 -0.023334 0.087222 0.006029 0.179050 0.237499 -0.103366 0.012592 -0.184730 0.101444 -0.129415 -0.285404 -0.209110 -0.240292 0.211567 -0.143818 -0.183505 0.478334 -0.133970 -0.100486 0.166500 -0.127168 0.575381 0.132107 0.106670 0.074981 0.081002 0.102739 0.099660 0.125454 0.089723 0.098738 0.108230 0.081867 0.081960 0.083342 0.134382 0.125611 0.129115 0.125619 0.114901 0.122417 0.112421</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">F F F O O O O O N C C C 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 H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">9.1711 9.1711 9.1565 8.3060 8.2954 8.2636 8.2965 8.3539 7.3078 6.0233 5.9128 5.9940 5.8210 5.7625 6.1034 5.9874 6.1847 5.8986 6.1294 6.2854 6.2091 6.2403 5.7884 6.1438 6.1835 5.5217 6.1340 6.1005 5.8335 6.1272 5.4246 0.8679 0.8933 0.9250 0.9190 0.8973 0.9003 0.8745 0.9103 0.9013 0.8918 0.9181 0.9180 0.9167 0.8656 0.8744 0.8709 0.8744 0.8851 0.8776 0.8876</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.1711 -0.1711 -0.1565 -0.3060 -0.2954 -0.2636 -0.2965 -0.3539 -0.3078 -0.0233 0.0872 0.0060 0.1790 0.2375 -0.1034 0.0126 -0.1847 0.1014 -0.1294 -0.2854 -0.2091 -0.2403 0.2116 -0.1438 -0.1835 0.4783 -0.1340 -0.1005 0.1665 -0.1272 0.5754 0.1321 0.1067 0.0750 0.0810 0.1027 0.0997 0.1255 0.0897 0.0987 0.1082 0.0819 0.0820 0.0833 0.1344 0.1256 0.1291 0.1256 0.1149 0.1224 0.1124</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">1.1308 1.1301 1.1531 2.1305 2.1064 2.1275 2.1006 2.1464 3.0929 3.7783 4.1077 3.8199 3.7744 3.7538 3.9236 3.8393 4.0877 3.9167 3.8812 3.8994 3.9062 3.9590 3.8264 3.8734 4.0130 4.3646 4.0682 4.0378 3.8458 3.8865 4.6321 1.0278 1.0369 1.0026 0.9983 1.0022 1.0091 0.9929 1.0073 0.9993 0.9991 1.0127 1.0041 1.0116 1.0093 1.0148 1.0088 1.0073 0.9931 0.9946 0.9934</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">1.1308 1.1301 1.1531 2.1305 2.1064 2.1275 2.1006 2.1464 3.0929 3.7783 4.1077 3.8199 3.7744 3.7538 3.9236 3.8393 4.0877 3.9167 3.8812 3.8994 3.9062 3.9590 3.8264 3.8734 4.0130 4.3646 4.0682 4.0378 3.8458 3.8865 4.6321 1.0278 1.0369 1.0026 0.9983 1.0022 1.0091 0.9929 1.0073 0.9993 0.9991 1.0127 1.0041 1.0116 1.0093 1.0148 1.0088 1.0073 0.9931 0.9946 0.9934</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="53">1.1242 1.1215 1.1756 0.8873 1.1138 0.8979 1.0046 1.2155 0.8905 0.8084 1.1783 1.9912 1.3305 1.5752 1.2796 1.1679 1.1727 1.3492 1.2219 1.5948 0.9281 0.9435 1.6289 0.9372 1.5623 1.2508 0.9655 0.9415 0.9491 0.9984 0.9989 0.9818 0.9938 0.9902 0.9938 0.9674 0.9918 0.9907 1.0001 0.9928 1.3342 1.3954 1.4250 0.9675 1.4622 0.9709 1.4691 0.9632 1.4311 0.9718 0.9814 0.9828 0.9803</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="53">0 30 1 30 2 30 3 13 3 25 4 17 4 22 5 25 5 29 6 28 6 30 7 25 8 10 8 12 9 10 9 13 9 14 10 16 11 12 11 13 11 19 12 18 14 17 14 31 15 16 15 17 15 20 16 32 18 21 18 33 18 34 19 35 19 36 19 37 20 38 20 39 20 40 21 41 21 42 21 43 22 23 22 24 23 26 23 44 24 27 24 45 26 28 26 46 27 28 27 47 29 48 29 49 29 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.024710961</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1581.027712770976</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-58.70829 57.71390 -0.99439 11.19544 -10.38676 0.80868 3.74625 -2.93598 0.81027</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.51634</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.85424</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
