<?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="3.262205"
                        y3="-0.543617"
                        z3="-1.153131"/>
                  <atom elementType="F"
                        id="a2"
                        x3="4.101227"
                        y3="0.039478"
                        z3="-3.052923"/>
                  <atom elementType="F"
                        id="a3"
                        x3="5.168335"
                        y3="0.439258"
                        z3="-1.225117"/>
                  <atom elementType="F"
                        id="a4"
                        x3="3.227186"
                        y3="4.0352"
                        z3="-2.069326"/>
                  <atom elementType="F"
                        id="a5"
                        x3="5.153132"
                        y3="3.118697"
                        z3="-1.812779"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.038095"
                        y3="2.781054"
                        z3="-3.62403"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.988359"
                        y3="-0.183243"
                        z3="-0.317862"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.443151"
                        y3="-0.204418"
                        z3="1.406859"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.090637"
                        y3="2.003529"
                        z3="-0.295943"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.90813"
                        y3="2.47233"
                        z3="-0.528427"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.934709"
                        y3="-4.034901"
                        z3="1.079675"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.617279"
                        y3="-0.525748"
                        z3="-3.177732"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.590663"
                        y3="1.785543"
                        z3="2.707887"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.576054"
                        y3="2.617167"
                        z3="2.004209"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.25032"
                        y3="1.488784"
                        z3="1.251901"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.956599"
                        y3="2.389292"
                        z3="2.927177"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.171199"
                        y3="0.839987"
                        z3="3.804893"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.847433"
                        y3="2.619884"
                        z3="2.407126"/>
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                        id="a19"
                        x3="-0.488645"
                        y3="0.302051"
                        z3="0.838817"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.93042"
                        y3="2.542252"
                        z3="1.62988"/>
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                        x3="-0.379931"
                        y3="-1.325907"
                        z3="-0.897661"/>
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                        id="a22"
                        x3="1.870852"
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                        z3="0.18134"/>
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                        x3="-1.40318"
                        y3="-2.432691"
                        z3="-1.028801"/>
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                        id="a24"
                        x3="0.174638"
                        y3="-0.890769"
                        z3="-2.1828"/>
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                        id="a25"
                        x3="-2.193165"
                        y3="-2.703771"
                        z3="0.083567"/>
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                        x3="3.216069"
                        y3="1.735783"
                        z3="-1.668597"/>
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                        x3="-1.53585"
                        y3="-3.190081"
                        z3="-2.182613"/>
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                        x3="-3.137074"
                        y3="-3.717072"
                        z3="0.021672"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-2.466603"
                        y3="-4.221265"
                        z3="-2.217876"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.958232"
                        y3="0.404712"
                        z3="-1.780376"/>
                  <atom elementType="C"
                        id="a31"
                        x3="3.930895"
                        y3="2.926863"
                        z3="-2.305937"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-3.275626"
                        y3="-4.486209"
                        z3="-1.127714"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-4.294701"
                        y3="-3.059623"
                        z3="1.975177"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-4.890805"
                        y3="-1.877954"
                        z3="1.5515"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-4.093753"
                        y3="-3.311182"
                        z3="3.323302"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-5.282871"
                        y3="-0.941912"
                        z3="2.49635"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-4.499756"
                        y3="-2.369074"
                        z3="4.259645"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-5.088115"
                        y3="-1.180644"
                        z3="3.851418"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.911965"
                        y3="3.597141"
                        z3="1.671598"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.996271"
                        y3="1.800332"
                        z3="0.531055"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.239309"
                        y3="3.065125"
                        z3="2.118994"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.976991"
                        y3="2.958954"
                        z3="3.858321"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.720005"
                        y3="1.612113"
                        z3="2.995724"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.239604"
                        y3="1.349315"
                        z3="4.768106"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.153816"
                        y3="0.468975"
                        z3="3.706924"/>
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                        id="a46"
                        x3="-1.83936"
                        y3="-0.022717"
                        z3="3.843752"/>
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                        id="a47"
                        x3="1.027187"
                        y3="2.738331"
                        z3="3.471324"/>
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                        id="a48"
                        x3="2.913027"
                        y3="2.57575"
                        z3="2.082574"/>
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                        id="a49"
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                        y3="-1.674149"
                        z3="-0.284526"/>
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                        id="a50"
                        x3="-2.072935"
                        y3="-2.134404"
                        z3="0.996942"/>
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                        id="a51"
                        x3="2.244494"
                        y3="1.623069"
                        z3="-2.16399"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.927714"
                        y3="-2.992784"
                        z3="-3.056012"/>
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                        id="a53"
                        x3="-2.57211"
                        y3="-4.815122"
                        z3="-3.116029"/>
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                        id="a54"
                        x3="-4.011081"
                        y3="-5.279978"
                        z3="-1.162984"/>
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                        id="a55"
                        x3="-5.05365"
                        y3="-1.689006"
                        z3="0.497454"/>
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                        id="a56"
                        x3="-3.628366"
                        y3="-4.237055"
                        z3="3.6376"/>
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                        id="a57"
                        x3="-5.750873"
                        y3="-0.022639"
                        z3="2.168421"/>
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                        id="a58"
                        x3="-4.346116"
                        y3="-2.5659"
                        z3="5.312846"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.399091"
                        y3="-0.446689"
                        z3="4.583201"/>
               </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 a21" order="S"/>
                  <bond atomRefs2="a7 a19" 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 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" 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 a57" order="S"/>
                  <bond atomRefs2="a36 a38" 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:3.2622,-.5436,-1.1531;4.1012,.0395,-3.0529;5.1683,.4393,-1.2251;3.2272,4.0352,-2.0693;5.1531,3.1187,-1.8128;4.0381,2.7811,-3.624;-.9884,-.1832,-.3179;.4432,-.2044,1.4069;3.0906,2.0035,-.2959;.9081,2.4723,-.5284;-3.9347,-4.0349,1.0797;.6173,-.5257,-3.1777;-1.5907,1.7855,2.7079;-.5761,2.6172,2.0042;-1.2503,1.4888,1.2519;-2.9566,2.3893,2.9272;-1.1712,.84,3.8049;.8474,2.6199,2.4071;-.4886,.3021,.8388;1.9304,2.5423,1.6299;-.3799,-1.3259,-.8977;1.8709,2.3532,.1813;-1.4032,-2.4327,-1.0288;.1746,-.8908,-2.1828;-2.1932,-2.7038,.0836;3.2161,1.7358,-1.6686;-1.5358,-3.1901,-2.1826;-3.1371,-3.7171,.0217;-2.4666,-4.2213,-2.2179;3.9582,.4047,-1.7804;3.9309,2.9269,-2.3059;-3.2756,-4.4862,-1.1277;-4.2947,-3.0596,1.9752;-4.8908,-1.878,1.5515;-4.0938,-3.3112,3.3233;-5.2829,-.9419,2.4964;-4.4998,-2.3691,4.2596;-5.0881,-1.1806,3.8514;-.912,3.5971,1.6716;-1.9963,1.8003,.5311;-3.2393,3.0651,2.119;-2.977,2.959,3.8583;-3.72,1.6121,2.9957;-1.2396,1.3493,4.7681;-.1538,.469,3.7069;-1.8394,-.0227,3.8438;1.0272,2.7383,3.4713;2.913,2.5758,2.0826;.4578,-1.6741,-.2845;-2.0729,-2.1344,.9969;2.2445,1.6231,-2.164;-.9277,-2.9928,-3.056;-2.5721,-4.8151,-3.116;-4.0111,-5.28,-1.163;-5.0537,-1.689,.4975;-3.6284,-4.2371,3.6376;-5.7509,-.0226,2.1684;-4.3461,-2.5659,5.3128;-5.3991,-.4467,4.5832;</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">4482.9062147402 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">6.365e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.767 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.403 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.207 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.26220498"
                                 y3="-0.54361673"
                                 z3="-1.15313062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="4.101227"
                                 y3="0.03947759"
                                 z3="-3.05292298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="5.16833453"
                                 y3="0.43925778"
                                 z3="-1.22511678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="3.22718589"
                                 y3="4.03519997"
                                 z3="-2.06932583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="5.15313238"
                                 y3="3.11869732"
                                 z3="-1.8127789">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="4.03809533"
                                 y3="2.78105377"
                                 z3="-3.62402963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">9</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.98835922"
                                 y3="-0.18324287"
                                 z3="-0.31786238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="0.4431514"
                                 y3="-0.20441769"
                                 z3="1.40685877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="3.09063697"
                                 y3="2.00352903"
                                 z3="-0.29594295">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.90813042"
                                 y3="2.47233034"
                                 z3="-0.52842682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.93470886"
                                 y3="-4.03490072"
                                 z3="1.07967455">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="0.61727859"
                                 y3="-0.52574818"
                                 z3="-3.17773181">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.59066323"
                                 y3="1.78554293"
                                 z3="2.70788688">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.57605385"
                                 y3="2.61716669"
                                 z3="2.0042092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.25032021"
                                 y3="1.48878358"
                                 z3="1.25190137">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.95659938"
                                 y3="2.38929199"
                                 z3="2.92717703">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.17119885"
                                 y3="0.83998691"
                                 z3="3.80489272">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.84743255"
                                 y3="2.61988399"
                                 z3="2.4071258">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.48864541"
                                 y3="0.30205103"
                                 z3="0.8388166">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.93041984"
                                 y3="2.54225196"
                                 z3="1.62987972">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.37993129"
                                 y3="-1.32590749"
                                 z3="-0.89766061">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.87085193"
                                 y3="2.35322713"
                                 z3="0.18134004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.4031804"
                                 y3="-2.43269088"
                                 z3="-1.02880146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.17463759"
                                 y3="-0.89076889"
                                 z3="-2.18280019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.19316486"
                                 y3="-2.70377106"
                                 z3="0.08356712">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.21606929"
                                 y3="1.73578253"
                                 z3="-1.66859726">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.53584994"
                                 y3="-3.19008144"
                                 z3="-2.18261312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-3.13707423"
                                 y3="-3.71707249"
                                 z3="0.02167186">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-2.46660266"
                                 y3="-4.22126488"
                                 z3="-2.21787577">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.95823161"
                                 y3="0.40471232"
                                 z3="-1.78037584">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.9308954"
                                 y3="2.92686288"
                                 z3="-2.30593743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.27562635"
                                 y3="-4.48620901"
                                 z3="-1.127714">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-4.29470084"
                                 y3="-3.05962281"
                                 z3="1.9751766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="-4.89080524"
                                 y3="-1.87795387"
                                 z3="1.55150014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-4.09375323"
                                 y3="-3.31118243"
                                 z3="3.32330207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="-5.28287061"
                                 y3="-0.94191186"
                                 z3="2.49635041">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="-4.49975599"
                                 y3="-2.36907379"
                                 z3="4.25964528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="-5.08811463"
                                 y3="-1.18064386"
                                 z3="3.85141752">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.91196492"
                                 y3="3.59714092"
                                 z3="1.67159802">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.99627108"
                                 y3="1.80033202"
                                 z3="0.53105523">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.23930937"
                                 y3="3.06512506"
                                 z3="2.11899399">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.97699105"
                                 y3="2.95895401"
                                 z3="3.8583207">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.72000543"
                                 y3="1.61211292"
                                 z3="2.99572362">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.23960439"
                                 y3="1.34931522"
                                 z3="4.76810571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.15381579"
                                 y3="0.46897531"
                                 z3="3.7069239">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.83936035"
                                 y3="-0.02271653"
                                 z3="3.84375182">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.027187"
                                 y3="2.73833135"
                                 z3="3.47132396">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="2.9130274"
                                 y3="2.57575012"
                                 z3="2.08257387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="0.4578307"
                                 y3="-1.67414943"
                                 z3="-0.28452561">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-2.07293517"
                                 y3="-2.13440389"
                                 z3="0.99694171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.24449369"
                                 y3="1.62306859"
                                 z3="-2.16399004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-0.92771368"
                                 y3="-2.9927843"
                                 z3="-3.05601236">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-2.57211043"
                                 y3="-4.8151222"
                                 z3="-3.11602921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-4.01108106"
                                 y3="-5.27997794"
                                 z3="-1.16298385">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.05365046"
                                 y3="-1.6890064"
                                 z3="0.49745383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-3.62836582"
                                 y3="-4.23705516"
                                 z3="3.63760037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.75087303"
                                 y3="-0.02263851"
                                 z3="2.16842059">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.34611593"
                                 y3="-2.56590005"
                                 z3="5.31284553">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.39909089"
                                 y3="-0.4466893"
                                 z3="4.5832011">
                              <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 a21" order="S"/>
                           <bond atomRefs2="a7 a19" 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 a16" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a17 a45" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a49" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a27" order="S"/>
                           <bond atomRefs2="a25 a50" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a26 a51" order="S"/>
                           <bond atomRefs2="a26 a31" order="S"/>
                           <bond atomRefs2="a26 a30" order="S"/>
                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a27 a52" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a29 a53" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a32 a54" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" 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 a57" order="S"/>
                           <bond atomRefs2="a36 a38" 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:3.2622,-.5436,-1.1531;4.1012,.0395,-3.0529;5.1683,.4393,-1.2251;3.2272,4.0352,-2.0693;5.1531,3.1187,-1.8128;4.0381,2.7811,-3.624;-.9884,-.1832,-.3179;.4432,-.2044,1.4069;3.0906,2.0035,-.2959;.9081,2.4723,-.5284;-3.9347,-4.0349,1.0797;.6173,-.5257,-3.1777;-1.5907,1.7855,2.7079;-.5761,2.6172,2.0042;-1.2503,1.4888,1.2519;-2.9566,2.3893,2.9272;-1.1712,.84,3.8049;.8474,2.6199,2.4071;-.4886,.3021,.8388;1.9304,2.5423,1.6299;-.3799,-1.3259,-.8977;1.8709,2.3532,.1813;-1.4032,-2.4327,-1.0288;.1746,-.8908,-2.1828;-2.1932,-2.7038,.0836;3.2161,1.7358,-1.6686;-1.5358,-3.1901,-2.1826;-3.1371,-3.7171,.0217;-2.4666,-4.2213,-2.2179;3.9582,.4047,-1.7804;3.9309,2.9269,-2.3059;-3.2756,-4.4862,-1.1277;-4.2947,-3.0596,1.9752;-4.8908,-1.878,1.5515;-4.0938,-3.3112,3.3233;-5.2829,-.9419,2.4964;-4.4998,-2.3691,4.2596;-5.0881,-1.1806,3.8514;-.912,3.5971,1.6716;-1.9963,1.8003,.5311;-3.2393,3.0651,2.119;-2.977,2.959,3.8583;-3.72,1.6121,2.9957;-1.2396,1.3493,4.7681;-.1538,.469,3.7069;-1.8394,-.0227,3.8438;1.0272,2.7383,3.4713;2.913,2.5758,2.0826;.4578,-1.6741,-.2845;-2.0729,-2.1344,.9969;2.2445,1.6231,-2.164;-.9277,-2.9928,-3.056;-2.5721,-4.8151,-3.116;-4.0111,-5.28,-1.163;-5.0537,-1.689,.4975;-3.6284,-4.2371,3.6376;-5.7509,-.0226,2.1684;-4.3461,-2.5659,5.3128;-5.3991,-.4467,4.5832;</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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                        x3="3.262205"
                        y3="-0.543617"
                        z3="-1.153131"/>
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                        y3="0.039478"
                        z3="-3.052923"/>
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                        id="a3"
                        x3="5.168335"
                        y3="0.439258"
                        z3="-1.225117"/>
                  <atom elementType="F"
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                        x3="3.227186"
                        y3="4.0352"
                        z3="-2.069326"/>
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                        id="a5"
                        x3="5.153132"
                        y3="3.118697"
                        z3="-1.812779"/>
                  <atom elementType="F"
                        id="a6"
                        x3="4.038095"
                        y3="2.781054"
                        z3="-3.62403"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.988359"
                        y3="-0.183243"
                        z3="-0.317862"/>
                  <atom elementType="O"
                        id="a8"
                        x3="0.443151"
                        y3="-0.204418"
                        z3="1.406859"/>
                  <atom elementType="O"
                        id="a9"
                        x3="3.090637"
                        y3="2.003529"
                        z3="-0.295943"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.90813"
                        y3="2.47233"
                        z3="-0.528427"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.934709"
                        y3="-4.034901"
                        z3="1.079675"/>
                  <atom elementType="N"
                        id="a12"
                        x3="0.617279"
                        y3="-0.525748"
                        z3="-3.177732"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.590663"
                        y3="1.785543"
                        z3="2.707887"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.576054"
                        y3="2.617167"
                        z3="2.004209"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.25032"
                        y3="1.488784"
                        z3="1.251901"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.956599"
                        y3="2.389292"
                        z3="2.927177"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.171199"
                        y3="0.839987"
                        z3="3.804893"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.847433"
                        y3="2.619884"
                        z3="2.407126"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.488645"
                        y3="0.302051"
                        z3="0.838817"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.93042"
                        y3="2.542252"
                        z3="1.62988"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.379931"
                        y3="-1.325907"
                        z3="-0.897661"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.870852"
                        y3="2.353227"
                        z3="0.18134"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-1.40318"
                        y3="-2.432691"
                        z3="-1.028801"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.174638"
                        y3="-0.890769"
                        z3="-2.1828"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.193165"
                        y3="-2.703771"
                        z3="0.083567"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.216069"
                        y3="1.735783"
                        z3="-1.668597"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-1.53585"
                        y3="-3.190081"
                        z3="-2.182613"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-3.137074"
                        y3="-3.717072"
                        z3="0.021672"/>
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                        id="a29"
                        x3="-2.466603"
                        y3="-4.221265"
                        z3="-2.217876"/>
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                        x3="3.958232"
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                        z3="-1.780376"/>
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                        x3="3.930895"
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                        z3="-2.305937"/>
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                        id="a32"
                        x3="-3.275626"
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                        z3="-1.127714"/>
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                        x3="-4.294701"
                        y3="-3.059623"
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                        id="a34"
                        x3="-4.890805"
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                        z3="1.5515"/>
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                        x3="-4.093753"
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                        z3="3.323302"/>
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                        id="a36"
                        x3="-5.282871"
                        y3="-0.941912"
                        z3="2.49635"/>
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                        id="a37"
                        x3="-4.499756"
                        y3="-2.369074"
                        z3="4.259645"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-5.088115"
                        y3="-1.180644"
                        z3="3.851418"/>
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                        id="a39"
                        x3="-0.911965"
                        y3="3.597141"
                        z3="1.671598"/>
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                        id="a40"
                        x3="-1.996271"
                        y3="1.800332"
                        z3="0.531055"/>
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                        id="a41"
                        x3="-3.239309"
                        y3="3.065125"
                        z3="2.118994"/>
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                        id="a42"
                        x3="-2.976991"
                        y3="2.958954"
                        z3="3.858321"/>
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                        id="a43"
                        x3="-3.720005"
                        y3="1.612113"
                        z3="2.995724"/>
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                        id="a44"
                        x3="-1.239604"
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                        z3="4.768106"/>
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                        id="a45"
                        x3="-0.153816"
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                        z3="3.706924"/>
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                        id="a46"
                        x3="-1.83936"
                        y3="-0.022717"
                        z3="3.843752"/>
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                        id="a47"
                        x3="1.027187"
                        y3="2.738331"
                        z3="3.471324"/>
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                        id="a48"
                        x3="2.913027"
                        y3="2.57575"
                        z3="2.082574"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.457831"
                        y3="-1.674149"
                        z3="-0.284526"/>
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                        id="a50"
                        x3="-2.072935"
                        y3="-2.134404"
                        z3="0.996942"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.244494"
                        y3="1.623069"
                        z3="-2.16399"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-0.927714"
                        y3="-2.992784"
                        z3="-3.056012"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-2.57211"
                        y3="-4.815122"
                        z3="-3.116029"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-4.011081"
                        y3="-5.279978"
                        z3="-1.162984"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-5.05365"
                        y3="-1.689006"
                        z3="0.497454"/>
                  <atom elementType="H"
                        id="a56"
                        x3="-3.628366"
                        y3="-4.237055"
                        z3="3.6376"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.750873"
                        y3="-0.022639"
                        z3="2.168421"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.346116"
                        y3="-2.5659"
                        z3="5.312846"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.399091"
                        y3="-0.446689"
                        z3="4.583201"/>
               </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 a21" order="S"/>
                  <bond atomRefs2="a7 a19" 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 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a17 a45" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a49" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a27" order="S"/>
                  <bond atomRefs2="a25 a50" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a26 a51" order="S"/>
                  <bond atomRefs2="a26 a31" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a52" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a32 a54" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" 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 a57" order="S"/>
                  <bond atomRefs2="a36 a38" 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:3.2622,-.5436,-1.1531;4.1012,.0395,-3.0529;5.1683,.4393,-1.2251;3.2272,4.0352,-2.0693;5.1531,3.1187,-1.8128;4.0381,2.7811,-3.624;-.9884,-.1832,-.3179;.4432,-.2044,1.4069;3.0906,2.0035,-.2959;.9081,2.4723,-.5284;-3.9347,-4.0349,1.0797;.6173,-.5257,-3.1777;-1.5907,1.7855,2.7079;-.5761,2.6172,2.0042;-1.2503,1.4888,1.2519;-2.9566,2.3893,2.9272;-1.1712,.84,3.8049;.8474,2.6199,2.4071;-.4886,.3021,.8388;1.9304,2.5423,1.6299;-.3799,-1.3259,-.8977;1.8709,2.3532,.1813;-1.4032,-2.4327,-1.0288;.1746,-.8908,-2.1828;-2.1932,-2.7038,.0836;3.2161,1.7358,-1.6686;-1.5358,-3.1901,-2.1826;-3.1371,-3.7171,.0217;-2.4666,-4.2213,-2.2179;3.9582,.4047,-1.7804;3.9309,2.9269,-2.3059;-3.2756,-4.4862,-1.1277;-4.2947,-3.0596,1.9752;-4.8908,-1.878,1.5515;-4.0938,-3.3112,3.3233;-5.2829,-.9419,2.4964;-4.4998,-2.3691,4.2596;-5.0881,-1.1806,3.8514;-.912,3.5971,1.6716;-1.9963,1.8003,.5311;-3.2393,3.0651,2.119;-2.977,2.959,3.8583;-3.72,1.6121,2.9957;-1.2396,1.3493,4.7681;-.1538,.469,3.7069;-1.8394,-.0227,3.8438;1.0272,2.7383,3.4713;2.913,2.5758,2.0826;.4578,-1.6741,-.2845;-2.0729,-2.1344,.9969;2.2445,1.6231,-2.164;-.9277,-2.9928,-3.056;-2.5721,-4.8151,-3.116;-4.0111,-5.28,-1.163;-5.0537,-1.689,.4975;-3.6284,-4.2371,3.6376;-5.7509,-.0226,2.1684;-4.3461,-2.5659,5.3128;-5.3991,-.4467,4.5832;</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">3453</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3372.8611</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1866.6495</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! (  1.4s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2033.58701760</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">4482.90621474</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-6516.49323234</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-11713.49825104</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">5197.00501870</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.03601394</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-4059.35056188</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2025.76354428</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00386199</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">139.000181981474</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">139.000181981474</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">278.000363962949</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-182.492726338794</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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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72.9877 73.0363 73.2920 73.5873 73.7192 73.9987 74.1907 74.2645 74.3982 74.5523 74.6386 74.9444 74.9911 75.0567 75.2992 75.3403 75.3814 75.7008 75.7157 75.8931 75.9919 76.0924 76.3414 76.5114 76.5776 76.7778 76.9300 76.9595 77.0740 77.2897 77.4442 77.4557 77.5757 77.7050 77.8566 78.2719 78.4016 78.5104 78.6775 78.7436 78.8522 78.9156 79.0952 79.1810 79.2740 79.3094 79.4423 79.6388 79.7772 79.8166 79.8965 79.9822 80.2737 80.3418 80.4524 80.6910 80.7643 80.8122 80.8865 81.1174 81.1770 81.3899 81.5060 81.5748 81.7312 81.8285 81.9584 82.1839 82.2846 82.4395 82.4949 82.6400 82.7474 82.8466 82.9457 82.9954 83.0862 83.1569 83.2783 83.3911 83.5924 83.6507 83.7750 83.9572 84.0742 84.1827 84.2433 84.3373 84.4477 84.5545 84.7290 84.8367 84.8767 84.9443 85.0245 85.1948 85.2690 85.4266 85.5298 85.7443 85.7545 85.8524 85.8992 85.9353 86.0700 86.1774 86.2858 86.3281 86.4429 86.5065 86.5820 86.6732 86.8408 86.8530 86.9111 87.0369 87.0816 87.2277 87.2990 87.4601 87.5767 87.6763 87.8236 87.9237 88.0123 88.0601 88.2832 88.4217 88.4816 88.5284 88.5732 88.6490 88.7296 88.9129 88.9754 89.0930 89.1348 89.2219 89.4073 89.4792 89.5566 89.5873 89.6631 89.7255 89.9481 90.0260 90.1775 90.2702 90.4067 90.4427 90.5277 90.6949 90.8283 90.9337 91.0937 91.1361 91.2517 91.4661 91.4962 91.5423 91.7402 91.8795 92.1818 92.2210 92.2587 92.3705 92.4163 92.5984 92.6743 92.7513 92.8033 92.8741 92.9960 93.0989 93.1571 93.2391 93.3428 93.4249 93.5952 93.6335 93.7407 93.7909 93.8732 94.0041 94.0392 94.1624 94.2799 94.4220 94.6860 94.8103 94.8790 95.0348 95.1241 95.2041 95.2632 95.4793 95.7389 95.7972 95.9979 96.0592 96.1533 96.2188 96.3238 96.3948 96.6276 96.6641 96.7940 96.8893 97.0178 97.0665 97.2091 97.2441 97.3247 97.5169 97.5779 97.7608 97.8246 97.9436 98.0524 98.1212 98.2665 98.3733 98.5028 98.6267 98.6833 98.7646 98.8984 99.0560 99.1802 99.2483 99.3989 99.4687 99.6169 99.7062 99.8003 99.9579 100.1785 100.3662 100.6015 100.6389 100.8296 100.9382 101.0553 101.2249 101.3349 101.6017 101.7014 101.9757 102.1129 102.2603 102.4336 102.4719 102.5625 102.6725 102.8735 103.0403 103.3439 103.7255 103.8689 103.9811 104.1656 104.2318 104.3541 104.4415 104.6215 104.6789 104.8637 104.9231 104.9944 105.0246 105.1506 105.2864 105.3822 105.4719 105.5609 105.6620 105.7723 105.9431 105.9634 106.0189 106.2010 106.3161 106.4022 106.5231 106.6052 106.8380 106.9913 107.0520 107.1634 107.3241 107.4371 107.5054 107.5893 107.7730 107.9894 108.2426 108.4101 108.5115 108.5663 108.7557 108.8315 108.9516 109.1327 109.2567 109.3177 109.4923 109.6647 109.6862 109.7818 109.9217 110.0633 110.2527 110.4206 110.5142 110.6248 110.7474 110.7975 110.9384 110.9765 111.1479 111.2511 111.3115 111.4373 111.5539 111.7658 112.0189 112.0615 112.2333 112.4104 112.4626 112.5325 112.6210 112.8506 112.9268 113.2668 113.3498 113.3772 113.5021 113.6127 113.7332 113.9368 114.0915 114.1407 114.4555 114.5046 114.7647 114.8299 115.0783 115.1930 115.4279 115.4617 115.5800 115.7559 115.8237 115.9422 116.0526 116.2945 116.4093 116.4549 116.5950 116.7351 116.9762 117.0151 117.1499 117.2722 117.4140 117.5395 117.5567 117.7315 117.8222 117.8822 117.9784 118.1597 118.2320 118.3251 118.4991 118.6746 118.7552 118.9033 118.9243 119.1256 119.2516 119.3491 119.3870 119.5619 119.7428 119.8639 119.9359 120.0970 120.2177 120.3277 120.4762 120.6397 120.8477 120.9487 121.0328 121.1715 121.5024 121.7399 121.9497 122.1574 122.3388 122.4818 122.7792 123.0553 123.1119 123.4080 123.6555 123.7798 123.8660 124.2212 124.3676 124.5503 124.9556 125.1187 125.1800 125.5840 125.8673 126.0055 126.4189 126.5156 126.5907 126.8977 127.2431 127.4320 127.5597 127.8883 128.3703 128.3925 128.7109 128.8004 129.0397 129.1353 129.1980 129.4445 129.6908 129.8607 129.9517 130.1060 130.3097 130.4989 130.6258 130.7168 130.9638 130.9981 131.0900 131.2740 131.5127 131.5870 131.8077 132.0365 132.2947 132.3587 132.6041 132.7847 132.8464 133.0351 133.3979 133.5574 133.6353 133.7449 134.4064 134.8601 134.9395 135.0931 135.3216 135.6213 135.9160 136.0118 136.1187 136.2817 136.7243 137.0207 137.1774 137.6884 137.7155 137.9479 138.0547 138.3496 138.5036 138.5986 138.9355 139.2275 139.3581 139.8886 140.0499 140.1021 140.1480 140.6403 140.8495 140.9898 141.2951 141.3632 141.5493 141.8128 142.1336 142.7228 142.9342 143.2668 143.4435 143.5497 143.8663 144.2573 144.3256 144.4036 144.4745 144.6824 144.7291 145.1893 145.3739 145.4716 145.6249 145.7427 145.9711 146.1512 146.3366 146.4574 146.5228 146.5978 146.8754 147.0671 147.3957 147.7628 148.0042 148.1155 148.3153 148.5142 148.6061 148.7663 149.0901 149.4371 149.7664 149.8734 150.0149 150.2483 150.5137 150.6600 150.7881 150.9654 151.0599 151.3489 152.0010 152.2146 152.5820 152.6976 152.7658 152.9540 153.4280 153.5035 153.5304 153.9552 154.2529 154.6910 155.0256 155.2821 155.3706 155.5329 155.9227 156.1796 156.2846 157.0681 157.3017 157.6939 157.8380 158.1900 158.5376 159.0452 159.2161 159.5384 159.6061 159.7656 160.2280 160.2566 160.4105 160.8470 161.6330 161.9210 162.5206 163.3535 163.5720 164.1020 164.4085 165.2766 166.0861 167.3756 167.4626 168.3806 169.1584 170.5246 171.2195 172.0748 172.4887 172.6311 172.8338 173.8277 174.9965 176.3438 177.1063 177.4351 178.2942 178.5905 179.0788 179.9405 180.9801 182.7019 183.6221 183.7835 184.9775 185.3694 186.3990 187.1188 187.1338 187.2256 187.5112 188.0205 188.2564 188.3455 188.3600 188.3725 188.4118 188.4278 188.5820 188.6335 188.7275 188.7836 188.8098 188.9836 189.0788 189.2286 189.2870 189.5477 189.7347 189.9345 191.7086 191.8816 191.9329 192.1846 192.2977 192.6552 192.7468 193.1188 193.1847 193.5957 194.4250 194.5647 194.7495 194.8723 195.1509 195.9150 196.2937 196.5659 196.6045 197.0148 198.1962 198.9855 201.8003 202.4450 202.6888 202.9234 203.0436 203.4230 203.5739 203.8865 204.9066 206.1666 206.3703 207.0136 207.7143 207.8044 209.2310 210.0593 210.6979 211.1774 227.3759 228.1584 228.2844 228.3801 228.7131 228.8929 232.4322 232.5706 232.7167 233.1191 234.7337 235.8479 238.7942 239.1399 240.3663 241.3965 241.7099 242.0913 244.0555 244.7113 245.4422 245.7204 246.6448 247.0561 247.3139 248.3311 250.1717 250.2912 250.7632 251.7351 618.7258 619.6429 623.9789 624.1863 624.5860 625.5870 631.0888 632.0255 632.5877 632.9742 633.7639 634.2048 634.9824 635.3266 636.7048 636.8802 637.1105 638.0878 639.9244 642.5626 643.8050 645.9490 648.2559 651.5635 657.3181 658.1719 878.7139 1200.8857 1204.4687 1213.1958 1214.7575 1214.9736 1558.9321 1559.8373 1560.2036 1560.7327 1561.9402 1563.2751</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">-0.164712 -0.165706 -0.163278 -0.165837 -0.164029 -0.163318 -0.283322 -0.432690 -0.278413 -0.420931 -0.326948 -0.104499 0.101998 -0.022585 -0.026916 -0.255732 -0.274181 -0.112991 0.316269 -0.255224 0.501887 0.498517 -0.046327 -0.251451 -0.181733 0.036523 -0.210917 0.249689 -0.104009 0.493938 0.480231 -0.237574 0.262874 -0.175374 -0.232356 -0.150053 -0.114318 -0.193315 0.115563 0.098954 0.091701 0.098788 0.081771 0.102909 0.100725 0.087708 0.155296 0.142092 0.138387 0.152404 0.144370 0.137471 0.158581 0.146576 0.157242 0.147250 0.162389 0.157454 0.159184</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">9.1647 9.1657 9.1633 9.1658 9.1640 9.1633 8.2833 8.4327 8.2784 8.4209 8.3269 7.1045 5.8980 6.0226 6.0269 6.2557 6.2742 6.1130 5.6837 6.2552 5.4981 5.5015 6.0463 6.2515 6.1817 5.9635 6.2109 5.7503 6.1040 5.5061 5.5198 6.2376 5.7371 6.1754 6.2324 6.1501 6.1143 6.1933 0.8844 0.9010 0.9083 0.9012 0.9182 0.8971 0.8993 0.9123 0.8447 0.8579 0.8616 0.8476 0.8556 0.8625 0.8414 0.8534 0.8428 0.8528 0.8376 0.8425 0.8408</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">-0.1647 -0.1657 -0.1633 -0.1658 -0.1640 -0.1633 -0.2833 -0.4327 -0.2784 -0.4209 -0.3269 -0.1045 0.1020 -0.0226 -0.0269 -0.2557 -0.2742 -0.1130 0.3163 -0.2552 0.5019 0.4985 -0.0463 -0.2515 -0.1817 0.0365 -0.2109 0.2497 -0.1040 0.4939 0.4802 -0.2376 0.2629 -0.1754 -0.2324 -0.1501 -0.1143 -0.1933 0.1156 0.0990 0.0917 0.0988 0.0818 0.1029 0.1007 0.0877 0.1553 0.1421 0.1384 0.1524 0.1444 0.1375 0.1586 0.1466 0.1572 0.1472 0.1624 0.1575 0.1592</array>
                     <array dataType="xsd:double" dictRef="o:va" size="59">1.1405 1.1489 1.1532 1.1462 1.1512 1.1530 2.1061 2.0558 2.1156 2.0818 2.0807 3.0849 3.7413 3.8782 3.7934 3.9021 3.9058 3.8780 4.1448 3.9137 3.6944 4.0668 3.8549 4.0245 3.8929 3.8878 3.9504 3.7510 3.9252 4.4847 4.5238 4.0155 3.7062 3.9129 4.0101 3.8380 3.8540 3.8655 1.0098 1.0326 1.0060 1.0023 1.0123 0.9996 1.0160 1.0049 0.9844 1.0105 1.0299 1.0074 1.0416 1.0159 0.9895 1.0062 0.9961 1.0064 0.9878 0.9891 0.9908</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="59">1.1405 1.1489 1.1532 1.1462 1.1512 1.1530 2.1061 2.0558 2.1156 2.0818 2.0807 3.0849 3.7413 3.8782 3.7934 3.9021 3.9058 3.8780 4.1448 3.9137 3.6944 4.0668 3.8549 4.0245 3.8929 3.8878 3.9504 3.7510 3.9252 4.4847 4.5238 4.0155 3.7062 3.9129 4.0101 3.8380 3.8540 3.8655 1.0098 1.0326 1.0060 1.0023 1.0123 0.9996 1.0160 1.0049 0.9844 1.0105 1.0299 1.0074 1.0416 1.0159 0.9895 1.0062 0.9961 1.0064 0.9878 0.9891 0.9908</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="61">1.1204 1.1311 1.1454 1.1325 1.1433 1.1474 1.1073 0.8422 1.8684 1.0901 0.8851 1.8693 0.9862 0.9072 3.0233 0.9675 0.8435 0.9397 0.9405 0.9232 0.9557 0.9923 0.9815 1.0254 0.9842 0.9951 0.9932 0.9905 0.9965 0.9874 1.8279 0.9805 1.0333 0.9887 0.9641 0.8677 0.9564 1.3627 1.3953 1.3724 0.9447 0.9745 0.9860 0.9597 1.4327 0.9655 1.3726 1.4543 0.9803 0.9835 1.3556 1.4043 1.4097 0.9749 1.4132 0.9834 1.3753 0.9850 1.3986 0.9830 0.9907</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="61">0 29 1 29 2 29 3 30 4 30 5 30 6 18 6 20 7 18 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">-0.036267714</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-2033.623285312853</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-64.04819 61.92850 -2.11969 -13.30838 13.60999 0.30161 46.00545 -43.29798 2.70747</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.45173</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.77360</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
