<?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="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F 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 C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="59">1 1 1 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 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
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                        id="a1"
                        x3="1.579875"
                        y3="-0.802558"
                        z3="-1.523842"/>
                  <atom elementType="F"
                        id="a2"
                        x3="3.518206"
                        y3="-0.816999"
                        z3="-2.462168"/>
                  <atom elementType="F"
                        id="a3"
                        x3="3.319397"
                        y3="-1.343274"
                        z3="-0.384148"/>
                  <atom elementType="F"
                        id="a4"
                        x3="5.025927"
                        y3="0.769283"
                        z3="0.299572"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.197419"
                        y3="1.269024"
                        z3="-1.789085"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.426353"
                        y3="2.713532"
                        z3="-0.388119"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.624491"
                        y3="0.97633"
                        z3="-0.869321"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.534506"
                        y3="0.534785"
                        z3="1.027876"/>
                  <atom elementType="O"
                        id="a9"
                        x3="2.309994"
                        y3="1.1322"
                        z3="0.243765"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.682744"
                        y3="2.304893"
                        z3="-0.770812"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.249089"
                        y3="-3.566993"
                        z3="-0.295433"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-5.244534"
                        y3="-1.377382"
                        z3="1.032872"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.815208"
                        y3="3.671527"
                        z3="1.323695"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.408417"
                        y3="3.306056"
                        z3="0.990676"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.541271"
                        y3="2.75803"
                        z3="0.137295"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.264065"
                        y3="5.06611"
                        z3="0.961539"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.483557"
                        y3="3.138084"
                        z3="2.565194"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.594141"
                        y3="2.446026"
                        z3="1.871796"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.86515"
                        y3="1.325006"
                        z3="0.181368"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.562842"
                        y3="1.845462"
                        z3="1.571039"/>
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                        id="a21"
                        x3="-3.976721"
                        y3="-0.39378"
                        z3="-1.031289"/>
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                        id="a22"
                        x3="1.138837"
                        y3="1.821719"
                        z3="0.230624"/>
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                        id="a23"
                        x3="-2.812353"
                        y3="-1.239427"
                        z3="-1.491522"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-4.652022"
                        y3="-0.929111"
                        z3="0.156707"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.095031"
                        y3="-2.0472"
                        z3="-0.619048"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.008695"
                        y3="0.94897"
                        z3="-0.959051"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-2.455538"
                        y3="-1.164323"
                        z3="-2.833219"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-0.997677"
                        y3="-2.754146"
                        z3="-1.091876"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.378676"
                        y3="-1.903288"
                        z3="-3.29769"/>
                  <atom elementType="C"
                        id="a30"
                        x3="2.871379"
                        y3="-0.526981"
                        z3="-1.335388"/>
                  <atom elementType="C"
                        id="a31"
                        x3="4.439546"
                        y3="1.419134"
                        z3="-0.704236"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-0.641936"
                        y3="-2.694789"
                        z3="-2.432568"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-0.084005"
                        y3="-3.295849"
                        z3="1.037221"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-0.11648"
                        y3="-4.379498"
                        z3="1.903044"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.168418"
                        y3="-2.014354"
                        z3="1.514301"/>
                  <atom elementType="C"
                        id="a36"
                        x3="0.10585"
                        y3="-4.180287"
                        z3="3.258027"/>
                  <atom elementType="C"
                        id="a37"
                        x3="0.373245"
                        y3="-1.829476"
                        z3="2.873738"/>
                  <atom elementType="C"
                        id="a38"
                        x3="0.344199"
                        y3="-2.905213"
                        z3="3.750854"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.833139"
                        y3="4.061751"
                        z3="0.465392"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.659613"
                        y3="3.213543"
                        z3="-0.838759"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.339598"
                        y3="5.095904"
                        z3="0.77868"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.762036"
                        y3="5.438026"
                        z3="0.067592"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.046119"
                        y3="5.758362"
                        z3="1.777086"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.567185"
                        y3="3.134739"
                        z3="2.435692"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-3.258132"
                        y3="3.78805"
                        z3="3.412824"/>
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                        id="a46"
                        x3="-3.186024"
                        y3="2.128835"
                        z3="2.840132"/>
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                        id="a47"
                        x3="-0.931495"
                        y3="2.337379"
                        z3="2.896785"/>
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                        id="a48"
                        x3="1.093905"
                        y3="1.305778"
                        z3="2.344054"/>
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                        id="a49"
                        x3="-4.732657"
                        y3="-0.376359"
                        z3="-1.820449"/>
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                        id="a50"
                        x3="-2.385053"
                        y3="-2.127699"
                        z3="0.420333"/>
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                        id="a51"
                        x3="2.599193"
                        y3="1.549025"
                        z3="-1.780659"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.020071"
                        y3="-0.53991"
                        z3="-3.514554"/>
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                        id="a53"
                        x3="-1.103572"
                        y3="-1.857493"
                        z3="-4.343097"/>
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                        id="a54"
                        x3="0.204782"
                        y3="-3.265587"
                        z3="-2.792384"/>
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                        id="a55"
                        x3="-0.309855"
                        y3="-5.372173"
                        z3="1.516007"/>
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                        id="a56"
                        x3="0.201903"
                        y3="-1.164048"
                        z3="0.845821"/>
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                        id="a57"
                        x3="0.08286"
                        y3="-5.028377"
                        z3="3.930106"/>
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                        id="a58"
                        x3="0.563758"
                        y3="-0.831579"
                        z3="3.247213"/>
                  <atom elementType="H"
                        id="a59"
                        x3="0.508239"
                        y3="-2.750412"
                        z3="4.809101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
               </bondArray>
               <formula concise="C26H21F6NO5">
                  <atomArray count="26 21 6 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">520.2723191999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,38,36,37,29,27,34,35,32,18,20,25,24,23,33,28,14,21,22,15,19,26,13,30,31,1,2,3,4,5,6,12,10,8,11,7,9/E:(1,2)(4,5)(8,9)(25,26)(27,28,29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,22.3,33.1,34.1,35.1/rA:59nFFFFFFOO1OO1ON1CCCCCC3C3C3CC3C3C2C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13s14;s13;s13;s14;s7s8s15;s18;s7;s9s10s20;s21;s12s21;s23;s9;s23;s11s25;s27;s1s2s3s26;s4s5s6s26;s28s29;s11;s33;s33;s34;s35;s36s37;s14;s15;s16;s16;s16;s17;s17;s17;s18;s20;s21;s25;s26;s27;s29;s32;s34;s35;s36;s37;s38;/rC:1.5799,-.8026,-1.5238;3.5182,-.817,-2.4622;3.3194,-1.3433,-.3841;5.0259,.7693,.2996;5.1974,1.269,-1.7891;4.4264,2.7135,-.3881;-3.6245,.9763,-.8693;-2.5345,.5348,1.0279;2.31,1.1322,.2438;.6827,2.3049,-.7708;-.2491,-3.567,-.2954;-5.2445,-1.3774,1.0329;-2.8152,3.6715,1.3237;-1.4084,3.3061,.9907;-2.5413,2.758,.1373;-3.2641,5.0661,.9615;-3.4836,3.1381,2.5652;-.5941,2.446,1.8718;-2.8651,1.325,.1814;.5628,1.8455,1.571;-3.9767,-.3938,-1.0313;1.1388,1.8217,.2306;-2.8124,-1.2394,-1.4915;-4.652,-.9291,.1567;-2.095,-2.0472,-.619;3.0087,.949,-.9591;-2.4555,-1.1643,-2.8332;-.9977,-2.7541,-1.0919;-1.3787,-1.9033,-3.2977;2.8714,-.527,-1.3354;4.4395,1.4191,-.7042;-.6419,-2.6948,-2.4326;-.084,-3.2958,1.0372;-.1165,-4.3795,1.903;.1684,-2.0144,1.5143;.1058,-4.1803,3.258;.3732,-1.8295,2.8737;.3442,-2.9052,3.7509;-.8331,4.0618,.4654;-2.6596,3.2135,-.8388;-4.3396,5.0959,.7787;-2.762,5.438,.0676;-3.0461,5.7584,1.7771;-4.5672,3.1347,2.4357;-3.2581,3.7881,3.4128;-3.186,2.1288,2.8401;-.9315,2.3374,2.8968;1.0939,1.3058,2.3441;-4.7327,-.3764,-1.8204;-2.3851,-2.1277,.4203;2.5992,1.549,-1.7807;-3.0201,-.5399,-3.5146;-1.1036,-1.8575,-4.3431;.2048,-3.2656,-2.7924;-.3099,-5.3722,1.516;.2019,-1.164,.8458;.0829,-5.0284,3.9301;.5638,-.8316,3.2472;.5082,-2.7504,4.8091;</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">2093</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">278</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1472</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4623.3560094553 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">6.181e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.503 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>
                     <scalar dataType="xsd:string" dictRef="o:comment">[fuenlabrada.ccc.uam.es:165144] 3 more processes have sent help message help-mpi-btl-openib.txt / no active ports found</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[fuenlabrada.ccc.uam.es:165144] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.838 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.403 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="1.57987507"
                                 y3="-0.80255781"
                                 z3="-1.52384192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.51820574"
                                 y3="-0.81699879"
                                 z3="-2.46216819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.31939713"
                                 y3="-1.34327433"
                                 z3="-0.38414785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="5.02592676"
                                 y3="0.76928343"
                                 z3="0.29957223">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="5.19741939"
                                 y3="1.26902386"
                                 z3="-1.78908456">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="4.42635256"
                                 y3="2.71353245"
                                 z3="-0.3881189">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.62449054"
                                 y3="0.9763303"
                                 z3="-0.86932057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.53450645"
                                 y3="0.53478453"
                                 z3="1.02787553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="2.30999446"
                                 y3="1.13220023"
                                 z3="0.24376503">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.68274431"
                                 y3="2.30489337"
                                 z3="-0.77081204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.24908913"
                                 y3="-3.56699317"
                                 z3="-0.29543336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.24453384"
                                 y3="-1.37738198"
                                 z3="1.03287162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.81520808"
                                 y3="3.67152668"
                                 z3="1.32369514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.40841712"
                                 y3="3.30605623"
                                 z3="0.99067647">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.54127135"
                                 y3="2.75803006"
                                 z3="0.13729543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.26406494"
                                 y3="5.06611033"
                                 z3="0.96153949">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.48355668"
                                 y3="3.13808382"
                                 z3="2.56519443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.59414146"
                                 y3="2.44602633"
                                 z3="1.8717961">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.86515047"
                                 y3="1.32500648"
                                 z3="0.18136815">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.56284156"
                                 y3="1.84546241"
                                 z3="1.57103859">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.97672117"
                                 y3="-0.39378048"
                                 z3="-1.03128881">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.13883654"
                                 y3="1.82171897"
                                 z3="0.23062372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.81235267"
                                 y3="-1.23942735"
                                 z3="-1.49152177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.6520219"
                                 y3="-0.929111"
                                 z3="0.15670667">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.09503086"
                                 y3="-2.04719979"
                                 z3="-0.61904765">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.00869545"
                                 y3="0.94896966"
                                 z3="-0.95905093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.4555381"
                                 y3="-1.16432321"
                                 z3="-2.83321934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.99767746"
                                 y3="-2.754146"
                                 z3="-1.09187573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.378676"
                                 y3="-1.90328783"
                                 z3="-3.29769027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.87137861"
                                 y3="-0.52698084"
                                 z3="-1.33538818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="4.43954633"
                                 y3="1.41913353"
                                 z3="-0.70423599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.64193585"
                                 y3="-2.69478938"
                                 z3="-2.43256769">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-0.08400454"
                                 y3="-3.29584924"
                                 z3="1.03722131">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-0.11647973"
                                 y3="-4.3794976"
                                 z3="1.9030443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.16841814"
                                 y3="-2.0143543"
                                 z3="1.51430054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="0.10585002"
                                 y3="-4.18028739"
                                 z3="3.25802746">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.37324543"
                                 y3="-1.82947574"
                                 z3="2.87373767">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.34419935"
                                 y3="-2.90521335"
                                 z3="3.75085354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.83313871"
                                 y3="4.06175127"
                                 z3="0.46539188">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.65961295"
                                 y3="3.21354264"
                                 z3="-0.83875905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.3395978"
                                 y3="5.09590378"
                                 z3="0.77867978">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.76203645"
                                 y3="5.43802606"
                                 z3="0.0675916">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.04611857"
                                 y3="5.75836175"
                                 z3="1.77708602">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.56718496"
                                 y3="3.1347395"
                                 z3="2.43569245">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.25813201"
                                 y3="3.78805023"
                                 z3="3.41282412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.18602411"
                                 y3="2.12883548"
                                 z3="2.84013207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.9314955"
                                 y3="2.33737918"
                                 z3="2.89678489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.09390521"
                                 y3="1.30577803"
                                 z3="2.34405378">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-4.73265691"
                                 y3="-0.37635947"
                                 z3="-1.82044906">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.38505317"
                                 y3="-2.12769865"
                                 z3="0.42033325">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.59919287"
                                 y3="1.54902521"
                                 z3="-1.78065924">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.02007093"
                                 y3="-0.53991016"
                                 z3="-3.51455401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.10357173"
                                 y3="-1.85749261"
                                 z3="-4.34309722">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="0.2047818"
                                 y3="-3.26558746"
                                 z3="-2.79238374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-0.30985535"
                                 y3="-5.37217283"
                                 z3="1.5160072">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="0.20190278"
                                 y3="-1.16404766"
                                 z3="0.84582103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="0.0828601"
                                 y3="-5.0283768"
                                 z3="3.93010554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="0.56375819"
                                 y3="-0.83157851"
                                 z3="3.24721291">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.50823858"
                                 y3="-2.75041158"
                                 z3="4.80910054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a30" order="S"/>
                           <bond atomRefs2="a3 a30" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a31" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a33" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a55" order="S"/>
                           <bond atomRefs2="a35 a56" order="S"/>
                           <bond atomRefs2="a35 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a36 a57" order="S"/>
                           <bond atomRefs2="a37 a58" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a38 a59" order="S"/>
                        </bondArray>
                        <formula concise="C26H21F6NO5">
                           <atomArray count="26 21 6 1 5" elementType="C H F N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">520.2723191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,38,36,37,29,27,34,35,32,18,20,25,24,23,33,28,14,21,22,15,19,26,13,30,31,1,2,3,4,5,6,12,10,8,11,7,9/E:(1,2)(4,5)(8,9)(25,26)(27,28,29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,22.3,33.1,34.1,35.1/rA:59nFFFFFFOO1OO1ON1CCCCCC3C3C3CC3C3C2C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13s14;s13;s13;s14;s7s8s15;s18;s7;s9s10s20;s21;s12s21;s23;s9;s23;s11s25;s27;s1s2s3s26;s4s5s6s26;s28s29;s11;s33;s33;s34;s35;s36s37;s14;s15;s16;s16;s16;s17;s17;s17;s18;s20;s21;s25;s26;s27;s29;s32;s34;s35;s36;s37;s38;/rC:1.5799,-.8026,-1.5238;3.5182,-.817,-2.4622;3.3194,-1.3433,-.3841;5.0259,.7693,.2996;5.1974,1.269,-1.7891;4.4264,2.7135,-.3881;-3.6245,.9763,-.8693;-2.5345,.5348,1.0279;2.31,1.1322,.2438;.6827,2.3049,-.7708;-.2491,-3.567,-.2954;-5.2445,-1.3774,1.0329;-2.8152,3.6715,1.3237;-1.4084,3.3061,.9907;-2.5413,2.758,.1373;-3.2641,5.0661,.9615;-3.4836,3.1381,2.5652;-.5941,2.446,1.8718;-2.8652,1.325,.1814;.5628,1.8455,1.571;-3.9767,-.3938,-1.0313;1.1388,1.8217,.2306;-2.8124,-1.2394,-1.4915;-4.652,-.9291,.1567;-2.095,-2.0472,-.619;3.0087,.949,-.9591;-2.4555,-1.1643,-2.8332;-.9977,-2.7541,-1.0919;-1.3787,-1.9033,-3.2977;2.8714,-.527,-1.3354;4.4395,1.4191,-.7042;-.6419,-2.6948,-2.4326;-.084,-3.2958,1.0372;-.1165,-4.3795,1.903;.1684,-2.0144,1.5143;.1059,-4.1803,3.258;.3732,-1.8295,2.8737;.3442,-2.9052,3.7509;-.8331,4.0618,.4654;-2.6596,3.2135,-.8388;-4.3396,5.0959,.7787;-2.762,5.438,.0676;-3.0461,5.7584,1.7771;-4.5672,3.1347,2.4357;-3.2581,3.7881,3.4128;-3.186,2.1288,2.8401;-.9315,2.3374,2.8968;1.0939,1.3058,2.3441;-4.7327,-.3764,-1.8204;-2.3851,-2.1277,.4203;2.5992,1.549,-1.7807;-3.0201,-.5399,-3.5146;-1.1036,-1.8575,-4.3431;.2048,-3.2656,-2.7924;-.3099,-5.3722,1.516;.2019,-1.164,.8458;.0829,-5.0284,3.9301;.5638,-.8316,3.2472;.5082,-2.7504,4.8091;</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 cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">cpcm</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smd    true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">smdsolvent "1-OCTANOL"</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                        y3="-0.802558"
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                        y3="-0.816999"
                        z3="-2.462168"/>
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                        x3="3.319397"
                        y3="-1.343274"
                        z3="-0.384148"/>
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                        x3="5.025927"
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                        z3="0.299572"/>
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                        id="a5"
                        x3="5.197419"
                        y3="1.269024"
                        z3="-1.789085"/>
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                        id="a6"
                        x3="4.426353"
                        y3="2.713532"
                        z3="-0.388119"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-3.624491"
                        y3="0.97633"
                        z3="-0.869321"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-2.534506"
                        y3="0.534785"
                        z3="1.027876"/>
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                        id="a9"
                        x3="2.309994"
                        y3="1.1322"
                        z3="0.243765"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.682744"
                        y3="2.304893"
                        z3="-0.770812"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-0.249089"
                        y3="-3.566993"
                        z3="-0.295433"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-5.244534"
                        y3="-1.377382"
                        z3="1.032872"/>
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                        id="a13"
                        x3="-2.815208"
                        y3="3.671527"
                        z3="1.323695"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.408417"
                        y3="3.306056"
                        z3="0.990676"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.541271"
                        y3="2.75803"
                        z3="0.137295"/>
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                        id="a16"
                        x3="-3.264065"
                        y3="5.06611"
                        z3="0.961539"/>
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                        id="a17"
                        x3="-3.483557"
                        y3="3.138084"
                        z3="2.565194"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.594141"
                        y3="2.446026"
                        z3="1.871796"/>
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                        id="a19"
                        x3="-2.86515"
                        y3="1.325006"
                        z3="0.181368"/>
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                        id="a20"
                        x3="0.562842"
                        y3="1.845462"
                        z3="1.571039"/>
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                        id="a21"
                        x3="-3.976721"
                        y3="-0.39378"
                        z3="-1.031289"/>
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                        id="a22"
                        x3="1.138837"
                        y3="1.821719"
                        z3="0.230624"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.812353"
                        y3="-1.239427"
                        z3="-1.491522"/>
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                        id="a24"
                        x3="-4.652022"
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                        id="a25"
                        x3="-2.095031"
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                        id="a26"
                        x3="3.008695"
                        y3="0.94897"
                        z3="-0.959051"/>
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                        id="a27"
                        x3="-2.455538"
                        y3="-1.164323"
                        z3="-2.833219"/>
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                        id="a28"
                        x3="-0.997677"
                        y3="-2.754146"
                        z3="-1.091876"/>
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                        x3="-1.378676"
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                        x3="-0.11648"
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                        x3="0.10585"
                        y3="-4.180287"
                        z3="3.258027"/>
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                        id="a37"
                        x3="0.373245"
                        y3="-1.829476"
                        z3="2.873738"/>
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                        id="a38"
                        x3="0.344199"
                        y3="-2.905213"
                        z3="3.750854"/>
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                        id="a39"
                        x3="-0.833139"
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                        z3="0.465392"/>
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                        id="a40"
                        x3="-2.659613"
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                        z3="-0.838759"/>
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                        id="a41"
                        x3="-4.339598"
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                        z3="0.77868"/>
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                        id="a42"
                        x3="-2.762036"
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                        z3="0.067592"/>
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                        id="a43"
                        x3="-3.046119"
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                        z3="1.777086"/>
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                        x3="-4.567185"
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                        z3="2.435692"/>
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                        id="a45"
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                        id="a46"
                        x3="-3.186024"
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                        z3="2.840132"/>
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                        id="a47"
                        x3="-0.931495"
                        y3="2.337379"
                        z3="2.896785"/>
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                        id="a48"
                        x3="1.093905"
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                        z3="2.344054"/>
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                        id="a49"
                        x3="-4.732657"
                        y3="-0.376359"
                        z3="-1.820449"/>
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                        id="a50"
                        x3="-2.385053"
                        y3="-2.127699"
                        z3="0.420333"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.599193"
                        y3="1.549025"
                        z3="-1.780659"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.020071"
                        y3="-0.53991"
                        z3="-3.514554"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.103572"
                        y3="-1.857493"
                        z3="-4.343097"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.204782"
                        y3="-3.265587"
                        z3="-2.792384"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-0.309855"
                        y3="-5.372173"
                        z3="1.516007"/>
                  <atom elementType="H"
                        id="a56"
                        x3="0.201903"
                        y3="-1.164048"
                        z3="0.845821"/>
                  <atom elementType="H"
                        id="a57"
                        x3="0.08286"
                        y3="-5.028377"
                        z3="3.930106"/>
                  <atom elementType="H"
                        id="a58"
                        x3="0.563758"
                        y3="-0.831579"
                        z3="3.247213"/>
                  <atom elementType="H"
                        id="a59"
                        x3="0.508239"
                        y3="-2.750412"
                        z3="4.809101"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a30" order="S"/>
                  <bond atomRefs2="a3 a30" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a31" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a33" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a55" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a57" order="S"/>
                  <bond atomRefs2="a37 a58" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a59" order="S"/>
               </bondArray>
               <formula concise="C26H21F6NO5">
                  <atomArray count="26 21 6 1 5" elementType="C H F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">520.2723191999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,38,36,37,29,27,34,35,32,18,20,25,24,23,33,28,14,21,22,15,19,26,13,30,31,1,2,3,4,5,6,12,10,8,11,7,9/E:(1,2)(4,5)(8,9)(25,26)(27,28,29,30,31,32)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,22.3,33.1,34.1,35.1/rA:59nFFFFFFOO1OO1ON1CCCCCC3C3C3CC3C3C2C3CC3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;s13;s13s14;s13;s13;s14;s7s8s15;s18;s7;s9s10s20;s21;s12s21;s23;s9;s23;s11s25;s27;s1s2s3s26;s4s5s6s26;s28s29;s11;s33;s33;s34;s35;s36s37;s14;s15;s16;s16;s16;s17;s17;s17;s18;s20;s21;s25;s26;s27;s29;s32;s34;s35;s36;s37;s38;/rC:1.5799,-.8026,-1.5238;3.5182,-.817,-2.4622;3.3194,-1.3433,-.3841;5.0259,.7693,.2996;5.1974,1.269,-1.7891;4.4264,2.7135,-.3881;-3.6245,.9763,-.8693;-2.5345,.5348,1.0279;2.31,1.1322,.2438;.6827,2.3049,-.7708;-.2491,-3.567,-.2954;-5.2445,-1.3774,1.0329;-2.8152,3.6715,1.3237;-1.4084,3.3061,.9907;-2.5413,2.758,.1373;-3.2641,5.0661,.9615;-3.4836,3.1381,2.5652;-.5941,2.446,1.8718;-2.8651,1.325,.1814;.5628,1.8455,1.571;-3.9767,-.3938,-1.0313;1.1388,1.8217,.2306;-2.8124,-1.2394,-1.4915;-4.652,-.9291,.1567;-2.095,-2.0472,-.619;3.0087,.949,-.9591;-2.4555,-1.1643,-2.8332;-.9977,-2.7541,-1.0919;-1.3787,-1.9033,-3.2977;2.8714,-.527,-1.3354;4.4395,1.4191,-.7042;-.6419,-2.6948,-2.4326;-.084,-3.2958,1.0372;-.1165,-4.3795,1.903;.1684,-2.0144,1.5143;.1058,-4.1803,3.258;.3732,-1.8295,2.8737;.3442,-2.9052,3.7509;-.8331,4.0618,.4654;-2.6596,3.2135,-.8388;-4.3396,5.0959,.7787;-2.762,5.438,.0676;-3.0461,5.7584,1.7771;-4.5672,3.1347,2.4357;-3.2581,3.7881,3.4128;-3.186,2.1288,2.8401;-.9315,2.3374,2.8968;1.0939,1.3058,2.3441;-4.7327,-.3764,-1.8204;-2.3851,-2.1277,.4203;2.5992,1.549,-1.7807;-3.0201,-.5399,-3.5146;-1.1036,-1.8575,-4.3431;.2048,-3.2656,-2.7924;-.3099,-5.3722,1.516;.2019,-1.164,.8458;.0829,-5.0284,3.9301;.5638,-.8316,3.2472;.5082,-2.7504,4.8091;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">9.8629</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="5">F O N C H</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="5"
                            units="nonsi:angstrom">1.7300 1.6280 1.8900 1.8500 1.2000</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1-OCTANOL</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4295</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Soln25</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4279</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Sola</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.3700</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solb</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.4800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solg</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">39.0100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3464</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3379.0623</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1886.0465</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2033.58669241</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4623.35600946</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6656.94270186</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11994.84885324</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5337.90615138</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.04147022</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4059.35607001</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2025.76937760</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00385894</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">139.000076819349</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">139.000076819349</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">278.000153638699</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-182.493646927603</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1472">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 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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 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72.9367 73.0218 73.3567 73.4362 73.4898 73.8254 73.9165 73.9800 74.2378 74.3847 74.4976 74.6286 74.8061 74.9140 75.1443 75.2755 75.4687 75.7455 75.7964 75.9008 76.1102 76.4116 76.4874 76.5379 76.7758 76.9439 77.0123 77.0833 77.1365 77.3325 77.4406 77.5958 77.7010 77.8912 78.0436 78.0612 78.3788 78.4443 78.4872 78.7049 78.7826 78.8275 79.1904 79.2465 79.3425 79.3938 79.4576 79.5612 79.6330 79.6964 79.8701 79.9892 80.0414 80.2576 80.5062 80.5166 80.6191 80.7384 80.8107 81.0433 81.1257 81.1660 81.3684 81.4711 81.5585 81.7530 81.9382 82.0124 82.0485 82.3473 82.4558 82.6089 82.7915 82.8773 82.9213 83.0440 83.1516 83.2515 83.3948 83.6298 83.7206 83.8862 83.9834 84.1631 84.2539 84.3848 84.5045 84.5294 84.6222 84.7488 84.8096 84.8238 84.9647 85.0317 85.0625 85.2735 85.3689 85.4599 85.6073 85.7084 85.7894 85.8138 85.9074 85.9953 86.0820 86.2089 86.3333 86.3349 86.4401 86.5413 86.6548 86.7169 86.7469 86.8758 86.9579 87.0800 87.1493 87.2521 87.3347 87.3805 87.4669 87.5382 87.7131 87.8320 87.9299 88.0164 88.1605 88.2858 88.3320 88.3630 88.4731 88.5681 88.6835 88.8776 89.0014 89.0248 89.2206 89.3033 89.4341 89.5014 89.5904 89.6758 89.7601 89.9934 90.1658 90.2248 90.2645 90.4639 90.6072 90.6706 90.7197 90.8186 91.0087 91.0180 91.2403 91.2643 91.4413 91.5005 91.6735 91.8419 91.9107 92.0250 92.0365 92.1764 92.2962 92.4044 92.5602 92.6288 92.7684 92.8440 92.8815 93.0417 93.0935 93.2165 93.2305 93.3105 93.3593 93.4215 93.6111 93.7980 93.9478 93.9873 93.9935 94.1823 94.1898 94.3991 94.4190 94.6216 94.6470 94.8796 94.9907 95.1547 95.2056 95.4303 95.4488 95.5118 95.5410 95.7474 95.8326 95.9743 96.0958 96.2057 96.2791 96.4119 96.5045 96.5300 96.6368 96.8111 96.9056 96.9958 97.2013 97.2707 97.3918 97.4961 97.6347 97.7427 97.8267 97.9292 98.0892 98.1600 98.2436 98.3679 98.5239 98.6246 98.7327 98.9536 99.0948 99.1861 99.3350 99.3907 99.5513 99.6146 99.7299 99.8868 100.0648 100.1437 100.2634 100.4480 100.6359 100.7721 100.8606 100.9342 101.1295 101.4537 101.4860 101.5822 101.7964 101.9956 102.1767 102.2762 102.4802 102.6481 102.7634 102.9197 103.2143 103.3323 103.3753 103.5533 103.7690 103.8679 104.0311 104.1273 104.2096 104.3473 104.3828 104.5434 104.7225 104.7902 105.0238 105.2153 105.4187 105.4741 105.5970 105.6257 105.6855 105.7894 105.8948 105.9100 106.0173 106.1218 106.2936 106.3516 106.5637 106.6170 106.9257 107.0764 107.1508 107.2146 107.2709 107.3804 107.4807 107.5228 107.6768 107.8048 108.0987 108.2465 108.3438 108.4786 108.5197 108.8190 108.9642 109.0047 109.0892 109.2029 109.3643 109.4651 109.5813 109.7946 109.9386 109.9581 110.0910 110.1806 110.3632 110.4026 110.6430 110.6663 110.7212 110.9071 111.0173 111.1012 111.2083 111.3660 111.4172 111.5368 111.6809 111.8298 112.1198 112.2764 112.3808 112.4542 112.5887 112.6993 112.8203 112.9148 113.1273 113.2314 113.5219 113.6570 113.7572 113.8344 114.0114 114.2819 114.3862 114.5134 114.5709 114.7113 114.9575 115.0163 115.0800 115.2364 115.2950 115.4999 115.5780 115.7519 115.8047 116.1767 116.2487 116.4525 116.5910 116.6220 116.6969 116.7328 116.8513 117.0270 117.1452 117.2611 117.3734 117.5398 117.7207 117.8364 118.0177 118.0568 118.2448 118.3295 118.4399 118.5807 118.6458 118.7935 118.8939 118.9309 119.0946 119.1375 119.2001 119.2737 119.5011 119.5144 119.6921 119.9247 120.0689 120.1939 120.4655 120.6103 120.7757 120.8424 121.0787 121.2066 121.2440 121.4911 121.7645 122.2357 122.3672 122.4774 122.5226 122.9387 123.1266 123.1854 123.3668 123.6194 123.6880 123.8558 124.2166 124.2813 124.6829 125.0391 125.1326 125.4550 125.8291 125.9710 126.2586 126.5214 126.6201 126.7042 126.7898 127.0058 127.2371 127.6078 127.6859 127.8626 128.1839 128.3718 128.7221 128.8894 129.0395 129.1347 129.3616 129.4914 129.6547 129.8327 130.0811 130.1795 130.2952 130.5234 130.6644 130.7909 130.9154 131.1893 131.4931 131.6072 131.6661 131.8089 131.9614 132.1741 132.3474 132.5437 132.8007 132.8657 132.9678 133.1432 133.5602 133.6070 133.8328 133.9732 134.1984 134.4819 135.0265 135.1143 135.4945 135.7210 135.7921 136.0397 136.5685 136.9070 137.0874 137.5351 137.6367 137.7708 138.0401 138.2343 138.5128 138.6207 138.8728 138.9573 139.2414 139.4009 139.5573 139.7168 140.0109 140.2235 140.6119 140.7241 140.9599 141.1327 141.5770 141.9605 142.0022 142.1822 142.3542 142.5904 143.0162 143.1030 143.4323 143.8665 144.1858 144.2143 144.5219 144.6861 144.7030 145.0286 145.1285 145.2423 145.4316 145.5506 145.6094 145.9067 146.0534 146.2861 146.3104 146.5191 146.5719 146.8383 147.2115 147.4396 147.7211 148.0315 148.2481 148.2915 148.4800 148.7453 148.7690 149.1038 149.3661 149.4946 149.9498 150.0621 150.3097 150.4842 150.6714 150.8260 151.0497 151.2270 151.3707 152.0317 152.2339 152.3628 152.5576 152.6233 152.9548 153.0463 153.4257 153.7145 153.9498 154.4623 154.7557 155.0242 155.2382 155.4059 155.4415 156.0882 156.2601 156.7011 156.8181 157.4155 157.4608 157.5962 157.7084 158.5850 158.8707 159.2291 159.3302 159.4780 160.0587 160.0841 160.4417 161.0122 161.4655 161.4788 161.7142 162.6351 162.7368 163.3983 164.3978 164.5239 164.7584 166.5142 167.1822 167.7955 168.3181 169.3304 170.6846 171.7726 171.9731 172.2291 172.4605 172.7737 173.0292 174.8027 176.4792 176.9130 177.8147 177.9408 178.9102 179.7439 180.1656 181.1397 182.8151 183.1291 183.5364 185.6341 186.3778 186.4997 186.6206 187.0927 187.2093 187.4778 187.5340 188.2253 188.3308 188.3414 188.3623 188.3904 188.4341 188.4678 188.6139 188.6215 188.7351 188.7794 188.7970 188.9909 189.1577 189.2655 189.3394 189.5498 189.6860 191.7124 191.8056 192.1458 192.2465 192.4293 192.6393 192.6738 192.7727 193.2996 193.6469 193.9721 194.3408 194.5955 194.8246 195.0709 195.3120 196.2188 196.4812 196.5726 197.3756 198.1221 200.0600 202.4845 202.5887 202.6477 202.9616 203.0776 203.4494 203.6255 204.1642 204.6715 206.3188 206.8726 207.0446 207.9085 207.9233 209.2403 210.0101 210.7564 211.0847 227.3632 227.9862 228.2796 228.3378 228.8289 229.0791 232.4284 232.5053 232.7482 233.0687 234.6367 235.8681 238.8120 239.1460 240.3891 241.3839 241.6649 242.2079 244.1737 244.8749 245.3560 245.8256 246.6524 246.9810 247.3688 250.1779 250.4865 250.6703 251.6617 252.3759 618.7313 621.7176 623.8743 624.3863 624.9227 626.7897 630.9546 632.1351 632.5421 632.7186 633.1905 634.4365 635.1039 635.5086 636.8380 637.1153 637.6687 638.3742 639.8431 641.6454 643.0146 646.4409 648.1388 651.0685 657.5329 658.3254 878.1524 1200.5329 1203.0643 1211.3171 1213.6747 1215.6605 1558.3373 1558.8456 1560.1381 1560.8372 1562.2255 1565.9710</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="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F 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 C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="59">-0.167627 -0.164926 -0.168735 -0.163109 -0.163754 -0.165497 -0.281129 -0.446751 -0.277260 -0.429970 -0.323973 -0.083887 0.114861 -0.040255 -0.102606 -0.255491 -0.288475 -0.054283 0.427652 -0.316628 0.469982 0.498291 -0.030268 -0.253136 -0.166980 0.039440 -0.242947 0.276733 -0.096673 0.503242 0.478631 -0.269996 0.301816 -0.244100 -0.208128 -0.119385 -0.131089 -0.192383 0.112795 0.097663 0.098093 0.089375 0.095946 0.103072 0.105379 0.092459 0.157086 0.148683 0.145028 0.138368 0.147298 0.143165 0.158560 0.146389 0.144485 0.144312 0.156738 0.158328 0.155573</array>
                  </module>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F 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 C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="59">9.1676 9.1649 9.1687 9.1631 9.1638 9.1655 8.2811 8.4468 8.2773 8.4300 8.3240 7.0839 5.8851 6.0403 6.1026 6.2555 6.2885 6.0543 5.5723 6.3166 5.5300 5.5017 6.0303 6.2531 6.1670 5.9606 6.2429 5.7233 6.0967 5.4968 5.5214 6.2700 5.6982 6.2441 6.2081 6.1194 6.1311 6.1924 0.8872 0.9023 0.9019 0.9106 0.9041 0.8969 0.8946 0.9075 0.8429 0.8513 0.8550 0.8616 0.8527 0.8568 0.8414 0.8536 0.8555 0.8557 0.8433 0.8417 0.8444</array>
                     <array dataType="xsd:double" dictRef="o:za" size="59">9.0000 9.0000 9.0000 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 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="59">-0.1676 -0.1649 -0.1687 -0.1631 -0.1638 -0.1655 -0.2811 -0.4468 -0.2773 -0.4300 -0.3240 -0.0839 0.1149 -0.0403 -0.1026 -0.2555 -0.2885 -0.0543 0.4277 -0.3166 0.4700 0.4983 -0.0303 -0.2531 -0.1670 0.0394 -0.2429 0.2767 -0.0967 0.5032 0.4786 -0.2700 0.3018 -0.2441 -0.2081 -0.1194 -0.1311 -0.1924 0.1128 0.0977 0.0981 0.0894 0.0959 0.1031 0.1054 0.0925 0.1571 0.1487 0.1450 0.1384 0.1473 0.1432 0.1586 0.1464 0.1445 0.1443 0.1567 0.1583 0.1556</array>
                     <array dataType="xsd:double" dictRef="o:va" size="59">1.1462 1.1529 1.1421 1.1513 1.1515 1.1465 2.1477 2.0369 2.1122 2.0773 2.0908 3.1061 3.7851 3.8115 3.9053 3.8945 3.9092 3.8130 4.0765 3.9058 3.8341 4.0847 3.6446 4.0658 3.8841 3.9052 4.0103 3.7571 3.8734 4.4331 4.5164 3.9856 3.7127 4.0076 3.8878 3.8831 3.8960 3.9509 1.0201 1.0284 1.0021 1.0047 1.0020 1.0009 0.9982 1.0162 0.9820 1.0060 0.9921 1.0208 1.0450 1.0041 0.9882 1.0076 1.0085 0.9895 0.9889 0.9905 0.9924</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="59">1.1462 1.1529 1.1421 1.1513 1.1515 1.1465 2.1477 2.0369 2.1122 2.0773 2.0908 3.1061 3.7851 3.8115 3.9053 3.8945 3.9092 3.8130 4.0765 3.9058 3.8341 4.0847 3.6446 4.0658 3.8841 3.9052 4.0103 3.7571 3.8734 4.4331 4.5164 3.9856 3.7127 4.0076 3.8878 3.8831 3.8960 3.9509 1.0201 1.0284 1.0021 1.0047 1.0020 1.0009 0.9982 1.0162 0.9820 1.0060 0.9921 1.0208 1.0450 1.0041 0.9882 1.0076 1.0085 0.9895 0.9889 0.9905 0.9924</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="59">-0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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="62">1.1012 1.1433 1.1147 1.1446 1.1430 1.1390 1.1237 0.8683 1.8052 0.1060 1.0984 0.8929 1.8815 0.9875 0.9336 3.0496 0.9556 0.8767 0.9361 0.9440 0.9057 0.9292 1.0029 1.0127 1.0276 0.9930 0.9830 0.9912 0.9868 0.9897 0.9928 1.7958 0.9842 1.0418 0.9899 0.9403 0.9233 0.9516 1.2990 1.3835 1.3984 0.9565 0.9768 0.9790 0.9615 1.4365 0.9885 1.3570 1.4163 0.9836 0.9976 1.3979 1.3481 1.4286 0.9838 1.4116 0.9698 1.4114 0.9803 1.4339 0.9645 0.9851</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="62">0 29 1 29 2 29 3 30 4 30 5 30 6 18 6 20 7 18 7 20 8 21 8 25 9 21 10 27 10 32 11 23 12 13 12 14 12 15 12 16 13 14 13 17 13 38 14 18 14 39 15 40 15 41 15 42 16 43 16 44 16 45 17 19 17 46 19 21 19 47 20 22 20 23 20 48 22 24 22 26 24 27 24 49 25 29 25 30 25 50 26 28 26 51 27 31 28 31 28 52 31 53 32 33 32 34 33 35 33 54 34 36 34 55 35 37 35 56 36 37 36 57 37 58</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.037039053</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2033.623731459556</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-51.35320 51.04371 -0.30949 12.02980 -9.79731 2.23250 21.33245 -22.11122 -0.77877</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.38460</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.06117</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
