<?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">6.0.1</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="9">1 2 3 4 5 6 7 8 9</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="9">11s6p1d 4s1p 17s11p6d 14s9p2d 17s11p6d 11s6p2d 14s9p2d 11s6p2d 11s6p2d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="9">5s3p1d 2s1p 6s4p3d 5s4p2d 6s4p3d 5s3p2d 5s4p2d 5s3p2d 5s3p2d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="84">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="84">C C C C C H H H H C C C H C H C H H Fe P P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Ni C O S C O O C H F F F C H C H C H N</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="84">1 1 1 1 1 2 2 2 2 1 1 1 2 1 2 1 2 2 3 4 4 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 2 1 2 1 2 2 2 5 1 6 7 1 6 6 1 2 8 8 8 1 2 1 2 1 2 9</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.405957"
                        y3="0.876025"
                        z3="-1.103201"/>
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                        id="a2"
                        x3="-2.716838"
                        y3="1.164642"
                        z3="-0.627742"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.652934"
                        y3="0.402736"
                        z3="-1.411929"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.89481"
                        y3="-0.356566"
                        z3="-2.36886"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.514248"
                        y3="-0.060597"
                        z3="-2.172949"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-0.485457"
                        y3="1.268962"
                        z3="-0.692495"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-2.984181"
                        y3="1.827875"
                        z3="0.184207"/>
                  <atom elementType="H"
                        id="a8"
                        x3="-3.294878"
                        y3="-1.072492"
                        z3="-3.072876"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-0.690451"
                        y3="-0.509335"
                        z3="-2.712461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.040658"
                        y3="-2.056919"
                        z3="0.552642"/>
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                        id="a11"
                        x3="-1.873335"
                        y3="-2.828868"
                        z3="-0.311507"/>
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                        id="a12"
                        x3="-1.877845"
                        y3="-1.355661"
                        z3="1.468689"/>
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                        id="a13"
                        x3="0.037534"
                        y3="-1.98454"
                        z3="0.500405"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.232441"
                        y3="-2.599423"
                        z3="0.05712"/>
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                        id="a15"
                        x3="-1.539221"
                        y3="-3.446544"
                        z3="-1.134547"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.240857"
                        y3="-1.686972"
                        z3="1.17009"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.554839"
                        y3="-0.666293"
                        z3="2.236893"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.105852"
                        y3="-3.023507"
                        z3="-0.420956"/>
                  <atom elementType="Fe"
                        id="a19"
                        x3="-2.351951"
                        y3="-0.84049"
                        z3="-0.464273"/>
                  <atom elementType="P"
                        id="a20"
                        x3="-5.446586"
                        y3="0.407842"
                        z3="-1.109036"/>
                  <atom elementType="P"
                        id="a21"
                        x3="-4.730966"
                        y3="-1.013464"
                        z3="1.98024"/>
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                        id="a22"
                        x3="-6.038145"
                        y3="-1.13111"
                        z3="-1.922068"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.930133"
                        y3="-1.306269"
                        z3="-3.306603"/>
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                        id="a24"
                        x3="-6.619046"
                        y3="-2.138382"
                        z3="-1.151481"/>
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                        id="a25"
                        x3="-6.35912"
                        y3="-2.489386"
                        z3="-3.89663"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.529422"
                        y3="-0.506231"
                        z3="-3.923855"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.049415"
                        y3="-3.322743"
                        z3="-1.743429"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.743622"
                        y3="-1.989292"
                        z3="-0.082958"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.912151"
                        y3="-3.502771"
                        z3="-3.115502"/>
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                        id="a30"
                        x3="-6.270924"
                        y3="-2.61759"
                        z3="-4.971744"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-7.499448"
                        y3="-4.097051"
                        z3="-1.128543"/>
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                        id="a32"
                        x3="-7.250117"
                        y3="-4.424103"
                        z3="-3.581406"/>
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                        id="a33"
                        x3="-6.067211"
                        y3="1.699848"
                        z3="-2.249935"/>
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                        id="a34"
                        x3="-7.384608"
                        y3="1.624273"
                        z3="-2.717037"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-5.286451"
                        y3="2.81005"
                        z3="-2.570181"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-7.908792"
                        y3="2.648932"
                        z3="-3.493568"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-7.995455"
                        y3="0.755027"
                        z3="-2.485625"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-5.819109"
                        y3="3.837072"
                        z3="-3.342653"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.268266"
                        y3="2.88872"
                        z3="-2.202495"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-7.127744"
                        y3="3.760592"
                        z3="-3.803462"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-8.931042"
                        y3="2.581706"
                        z3="-3.854957"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.208903"
                        y3="4.706372"
                        z3="-3.566837"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-7.542925"
                        y3="4.56693"
                        z3="-4.401061"/>
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                        id="a44"
                        x3="-5.660616"
                        y3="-2.538706"
                        z3="2.407432"/>
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                        x3="-7.050798"
                        y3="-2.457024"
                        z3="2.531779"/>
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                        id="a46"
                        x3="-5.023934"
                        y3="-3.767501"
                        z3="2.608495"/>
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                        id="a47"
                        x3="-7.792841"
                        y3="-3.586813"
                        z3="2.860752"/>
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                        id="a48"
                        x3="-7.552555"
                        y3="-1.506222"
                        z3="2.367023"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-5.770101"
                        y3="-4.895456"
                        z3="2.934139"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.944761"
                        y3="-3.841969"
                        z3="2.505723"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-7.154225"
                        y3="-4.807384"
                        z3="3.060572"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-8.872561"
                        y3="-3.511661"
                        z3="2.952226"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-5.26828"
                        y3="-5.846525"
                        z3="3.087796"/>
                  <atom elementType="H"
                        id="a54"
                        x3="-7.734351"
                        y3="-5.690957"
                        z3="3.311404"/>
                  <atom elementType="C"
                        id="a55"
                        x3="-4.05625"
                        y3="-0.428289"
                        z3="3.589952"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-3.730819"
                        y3="-1.296771"
                        z3="4.634166"/>
                  <atom elementType="C"
                        id="a57"
                        x3="-3.880886"
                        y3="0.949897"
                        z3="3.75975"/>
                  <atom elementType="C"
                        id="a58"
                        x3="-3.226462"
                        y3="-0.79155"
                        z3="5.829134"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.877971"
                        y3="-2.366664"
                        z3="4.521293"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-3.367934"
                        y3="1.447078"
                        z3="4.952826"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-4.164796"
                        y3="1.637819"
                        z3="2.968539"/>
                  <atom elementType="C"
                        id="a62"
                        x3="-3.040102"
                        y3="0.577959"
                        z3="5.989885"/>
                  <atom elementType="H"
                        id="a63"
                        x3="-2.981855"
                        y3="-1.473485"
                        z3="6.638576"/>
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                        id="a64"
                        x3="-3.239398"
                        y3="2.518784"
                        z3="5.07376"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-2.649757"
                        y3="0.968414"
                        z3="6.925363"/>
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                        id="a66"
                        x3="-5.958628"
                        y3="0.55237"
                        z3="1.001923"/>
                  <atom elementType="C"
                        id="a67"
                        x3="-7.43354"
                        y3="1.631601"
                        z3="1.129875"/>
                  <atom elementType="O"
                        id="a68"
                        x3="-6.974808"
                        y3="3.483299"
                        z3="0.5140"/>
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                        id="a69"
                        x3="-5.558516"
                        y3="3.945071"
                        z3="0.820354"/>
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                        id="a70"
                        x3="-9.43687"
                        y3="0.639513"
                        z3="2.669062"/>
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                        id="a71"
                        x3="-4.71182"
                        y3="2.832709"
                        z3="1.338014"/>
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                        id="a72"
                        x3="-4.972915"
                        y3="4.827662"
                        z3="-0.19111"/>
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                        id="a73"
                        x3="-5.802969"
                        y3="5.055705"
                        z3="2.334453"/>
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                        id="a74"
                        x3="-10.273255"
                        y3="0.235249"
                        z3="3.236314"/>
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                        z3="2.758396"/>
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                        y3="1.400654"
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                        id="a81"
                        x3="-8.971113"
                        y3="1.720286"
                        z3="-0.40245"/>
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                        id="a82"
                        x3="-8.230184"
                        y3="0.893216"
                        z3="3.279617"/>
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                        id="a83"
                        x3="-8.104616"
                        y3="0.745484"
                        z3="4.349474"/>
                  <atom elementType="N"
                        id="a84"
                        x3="-9.687986"
                        y3="0.902997"
                        z3="1.361852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a20 a66" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a47 a52" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a66 a78" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a80" order="S"/>
                  <bond atomRefs2="a67 a78" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a73" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a70 a74" order="S"/>
                  <bond atomRefs2="a70 a82" order="S"/>
                  <bond atomRefs2="a70 a84" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a76" order="S"/>
                  <bond atomRefs2="a73 a77" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a80 a84" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
               </bondArray>
               <formula concise="C40H32F3FeNNiO3P2S">
                  <atomArray count="40 32 3 1 1 1 3 2 1" elementType="C H F Fe N Ni O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">807.9790316</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C17H14P.C5H4N.CF3O3S.Fe.Ni/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-2-4-6-5-3-1;2-1(3,4)8(5,6)7;;/h2*1-14H;1-2,4-5H;;;/rC39H32FeNNiP2.CF3O3S/c1-5-13-24(14-6-1)43(25-15-7-2-8-16-25)38-34-30-31-35(38)40(30,31,34,38)32-33(40)37(40)39(40,36(32)40)44(26-17-9-3-10-18-26,27-19-11-4-12-20-27)42(43)28-21-22-41-23-29(28)42;2-1(3,4)8(5,6)7/h1-23,28,30-37H;">
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               </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">Functional kind</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Exchange</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Re-regularized SCAN exchange by Furness et al</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional family</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">MGGA</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Functional refs</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional external parameters</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  0 _c1        =  6.670000e-01 : c1 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  1 _c2        =  8.000000e-01 : c2 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  2 _d         =  1.240000e+00 : d parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  3 _k1        =  6.500000e-02 : k1 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  4 _eta       =  1.000000e-03 : eta parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  5 _dp2       =  3.610000e-01 : dp2 parameter</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional kind</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Correlation</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Re-regularized SCAN correlation by Furness et al</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional family</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">MGGA</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Functional refs</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional external parameters</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  0 _eta       =  1.000000e-03 : Regularization parameter</scalar>
                     <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">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">2081</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">Nidppf_3-PyOTf-B2_5cts_r</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">430</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1235</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10475.4698093670 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">50</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">COSX micro iterations for RIJONX calc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
               </module>
               <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">Functional kind</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Exchange</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Re-regularized SCAN exchange by Furness et al</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional family</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">MGGA</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Functional refs</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional external parameters</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  0 _c1        =  6.670000e-01 : c1 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  1 _c2        =  8.000000e-01 : c2 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  2 _d         =  1.240000e+00 : d parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  3 _k1        =  6.500000e-02 : k1 parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  4 _eta       =  1.000000e-03 : eta parameter</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  5 _dp2       =  3.610000e-01 : dp2 parameter</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional kind</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Correlation</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional name</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Re-regularized SCAN correlation by Furness et al</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional family</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">MGGA</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Functional refs</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 0] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 8208-8215 (2020), doi: 10.1021/acs.jpclett.0c02405</scalar>
                     <scalar dataType="xsd:string" dictRef="o:comment">[ 1] J. W. Furness, A. D. Kaplan, J. Ning, J. P. Perdew, and J. Sun.,  J. Phys. Chem. Lett. 11, 9248-9248 (2020), doi: 10.1021/acs.jpclett.0c03077</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Functional external parameters</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Parameter  0 _eta       =  1.000000e-03 : Regularization parameter</scalar>
                     <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">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">2081</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">Nidppf_3-PyOTf-B2_5cts_r</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">430</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1235</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10473.4037113029 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">1</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">COSX micro iterations for RIJONX calc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.40595684"
                                 y3="0.87602505"
                                 z3="-1.10320054">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.71683837"
                                 y3="1.16464186"
                                 z3="-0.62774156">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.65293427"
                                 y3="0.40273558"
                                 z3="-1.41192858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.89481026"
                                 y3="-0.35656573"
                                 z3="-2.36886015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.51424814"
                                 y3="-0.06059662"
                                 z3="-2.1729491">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-0.48545742"
                                 y3="1.26896232"
                                 z3="-0.69249505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="-2.98418082"
                                 y3="1.82787455"
                                 z3="0.18420721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a8"
                                 x3="-3.29487794"
                                 y3="-1.07249163"
                                 z3="-3.07287613">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.69045122"
                                 y3="-0.50933485"
                                 z3="-2.71246129">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.04065759"
                                 y3="-2.05691943"
                                 z3="0.55264243">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.87333544"
                                 y3="-2.8288682"
                                 z3="-0.31150658">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.87784469"
                                 y3="-1.35566086"
                                 z3="1.46868891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.03753397"
                                 y3="-1.98454017"
                                 z3="0.50040541">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.2324408"
                                 y3="-2.59942254"
                                 z3="0.0571204">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.53922079"
                                 y3="-3.44654447"
                                 z3="-1.13454656">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.24085706"
                                 y3="-1.68697246"
                                 z3="1.17008987">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.55483905"
                                 y3="-0.66629279"
                                 z3="2.23689308">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.10585238"
                                 y3="-3.02350728"
                                 z3="-0.42095598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="Fe"
                                 id="a19"
                                 x3="-2.35195112"
                                 y3="-0.84048981"
                                 z3="-0.46427253">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">26</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a20"
                                 x3="-5.44658583"
                                 y3="0.40784201"
                                 z3="-1.10903571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a21"
                                 x3="-4.730966"
                                 y3="-1.013464"
                                 z3="1.98024">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.03814509"
                                 y3="-1.13111037"
                                 z3="-1.92206774">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.93013263"
                                 y3="-1.30626937"
                                 z3="-3.30660317">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.61904563"
                                 y3="-2.1383822"
                                 z3="-1.15148065">
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                           <bond atomRefs2="a66 a78" order="S"/>
                           <bond atomRefs2="a66 a67" order="S"/>
                           <bond atomRefs2="a67 a80" order="S"/>
                           <bond atomRefs2="a67 a78" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a69 a73" order="S"/>
                           <bond atomRefs2="a69 a72" order="S"/>
                           <bond atomRefs2="a69 a71" order="S"/>
                           <bond atomRefs2="a70 a74" order="S"/>
                           <bond atomRefs2="a70 a82" order="S"/>
                           <bond atomRefs2="a70 a84" order="S"/>
                           <bond atomRefs2="a73 a75" order="S"/>
                           <bond atomRefs2="a73 a76" order="S"/>
                           <bond atomRefs2="a73 a77" order="S"/>
                           <bond atomRefs2="a78 a82" order="S"/>
                           <bond atomRefs2="a78 a79" order="S"/>
                           <bond atomRefs2="a80 a84" order="S"/>
                           <bond atomRefs2="a80 a81" order="S"/>
                           <bond atomRefs2="a82 a83" order="S"/>
                        </bondArray>
                        <formula concise="C40H32F3FeNNiO3P2S">
                           <atomArray count="40 32 3 1 1 1 3 2 1" elementType="C H F Fe N Ni O P S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">807.9790316</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2C17H14P.C5H4N.CF3O3S.Fe.Ni/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-2-4-6-5-3-1;2-1(3,4)8(5,6)7;;/h2*1-14H;1-2,4-5H;;;/rC39H32FeNNiP2.CF3O3S/c1-5-13-24(14-6-1)43(25-15-7-2-8-16-25)38-34-30-31-35(38)40(30,31,34,38)32-33(40)37(40)39(40,36(32)40)44(26-17-9-3-10-18-26,27-19-11-4-12-20-27)42(43)28-21-22-41-23-29(28)42;2-1(3,4)8(5,6)7/h1-23,28,30-37H;">
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                        </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="3">OPTTS FREQ r2scan-3c</array>
                     <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		20</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3500</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">calc_hess	true</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              z3="-2.681177"/>
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                              x3="-1.035947"
                              y3="-2.043379"
                              z3="0.576791"/>
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                              id="a11"
                              x3="-1.857078"
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                              id="a12"
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                              y3="-1.131195"
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                              y3="-2.491489"
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                              z3="3.349118"/>
                        <atom elementType="F"
                              id="a77"
                              x3="-4.613987"
                              y3="5.472684"
                              z3="2.800093"/>
                        <atom elementType="C"
                              id="a78"
                              x3="-7.169779"
                              y3="1.383698"
                              z3="2.507439"/>
                        <atom elementType="H"
                              id="a79"
                              x3="-6.28911"
                              y3="1.780682"
                              z3="3.009485"/>
                        <atom elementType="C"
                              id="a80"
                              x3="-8.736691"
                              y3="1.440726"
                              z3="0.624747"/>
                        <atom elementType="H"
                              id="a81"
                              x3="-8.969455"
                              y3="1.727979"
                              z3="-0.398737"/>
                        <atom elementType="C"
                              id="a82"
                              x3="-8.238849"
                              y3="0.863056"
                              z3="3.276072"/>
                        <atom elementType="H"
                              id="a83"
                              x3="-8.116885"
                              y3="0.705525"
                              z3="4.34499"/>
                        <atom elementType="N"
                              id="a84"
                              x3="-9.690834"
                              y3="0.887853"
                              z3="1.35375"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a19" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a2 a19" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a3 a19" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a8" order="S"/>
                        <bond atomRefs2="a5 a9" order="S"/>
                        <bond atomRefs2="a5 a19" order="S"/>
                        <bond atomRefs2="a10 a12" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a10 a19" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a19" order="S"/>
                        <bond atomRefs2="a12 a17" order="S"/>
                        <bond atomRefs2="a12 a16" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a14 a16" order="S"/>
                        <bond atomRefs2="a14 a18" order="S"/>
                        <bond atomRefs2="a14 a19" order="S"/>
                        <bond atomRefs2="a16 a19" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a20 a66" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a33" order="S"/>
                        <bond atomRefs2="a21 a55" order="S"/>
                        <bond atomRefs2="a21 a66" order="S"/>
                        <bond atomRefs2="a21 a44" order="S"/>
                        <bond atomRefs2="a22 a24" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a24 a28" order="S"/>
                        <bond atomRefs2="a24 a27" order="S"/>
                        <bond atomRefs2="a25 a30" order="S"/>
                        <bond atomRefs2="a25 a29" order="S"/>
                        <bond atomRefs2="a27 a29" order="S"/>
                        <bond atomRefs2="a27 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a34 a37" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a35 a39" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a36 a41" order="S"/>
                        <bond atomRefs2="a36 a40" order="S"/>
                        <bond atomRefs2="a38 a40" order="S"/>
                        <bond atomRefs2="a38 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a45 a48" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a46 a50" order="S"/>
                        <bond atomRefs2="a46 a49" order="S"/>
                        <bond atomRefs2="a47 a52" order="S"/>
                        <bond atomRefs2="a47 a51" order="S"/>
                        <bond atomRefs2="a49 a51" order="S"/>
                        <bond atomRefs2="a49 a53" order="S"/>
                        <bond atomRefs2="a51 a54" order="S"/>
                        <bond atomRefs2="a55 a57" order="S"/>
                        <bond atomRefs2="a55 a56" order="S"/>
                        <bond atomRefs2="a56 a58" order="S"/>
                        <bond atomRefs2="a56 a59" order="S"/>
                        <bond atomRefs2="a57 a61" order="S"/>
                        <bond atomRefs2="a57 a60" order="S"/>
                        <bond atomRefs2="a58 a63" order="S"/>
                        <bond atomRefs2="a58 a62" order="S"/>
                        <bond atomRefs2="a60 a62" order="S"/>
                        <bond atomRefs2="a60 a64" order="S"/>
                        <bond atomRefs2="a62 a65" order="S"/>
                        <bond atomRefs2="a66 a78" order="S"/>
                        <bond atomRefs2="a66 a67" order="S"/>
                        <bond atomRefs2="a67 a80" order="S"/>
                        <bond atomRefs2="a67 a78" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a69 a73" order="S"/>
                        <bond atomRefs2="a69 a72" order="S"/>
                        <bond atomRefs2="a69 a71" order="S"/>
                        <bond atomRefs2="a70 a74" order="S"/>
                        <bond atomRefs2="a70 a82" order="S"/>
                        <bond atomRefs2="a70 a84" order="S"/>
                        <bond atomRefs2="a73 a75" order="S"/>
                        <bond atomRefs2="a73 a76" order="S"/>
                        <bond atomRefs2="a73 a77" order="S"/>
                        <bond atomRefs2="a78 a82" order="S"/>
                        <bond atomRefs2="a78 a79" order="S"/>
                        <bond atomRefs2="a80 a84" order="S"/>
                        <bond atomRefs2="a80 a81" order="S"/>
                        <bond atomRefs2="a82 a83" order="S"/>
                     </bondArray>
                     <formula concise="C40H32F3FeNNiO3P2S">
                        <atomArray count="40 32 3 1 1 1 3 2 1" elementType="C H F Fe N Ni O P S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">807.9790316</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/2C17H14P.C5H4N.CF3O3S.Fe.Ni/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-2-4-6-5-3-1;2-1(3,4)8(5,6)7;;/h2*1-14H;1-2,4-5H;;;/rC39H32FeNNiP2.CF3O3S/c1-5-13-24(14-6-1)43(25-15-7-2-8-16-25)38-34-30-31-35(38)40(30,31,34,38)32-33(40)37(40)39(40,36(32)40)44(26-17-9-3-10-18-26,27-19-11-4-12-20-27)42(43)28-21-22-41-23-29(28)42;2-1(3,4)8(5,6)7/h1-23,28,30-37H;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,40,25,27,36,38,1,5,23,24,34,35,2,4,22,33,3,20;51,62,47,49,58,60,10,11,45,46,56,57,12,14,44,55,16,21;78,82,67,70,80,84;73,75,76,77,68,71,72,69;19;66/E:2*(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16);;(2,3,4)(5,6,7);;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;1.3,2.3,3.2,4.3,5.3,6.2;5.1,6.1,7.1;;/rA:84nCCCCCHHHHCCCHCHCHHFeP4P4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNiC3O1SC3O1O1CHFFFCHC3HC3HN2/rB:s1;s2;s3;s1s4;s1;s2;s4;s5;;s10;s10;s10;s11;s11;s12s14;s12;s14;s1s2s3s4s5s10s11s12s14s16;s3;s16;s20;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s20;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;s21;s44;s44;s45;s45;s46;s46;s47s49;s47;s49;s51;s21;s55;s55;s56;s56;s57;s57;s58s60;s58;s60;s62;s20s21;s66;;s68;;s69;s69;s69;s70;s73;s73;s73;s66s67;s78;s67;s80;s70s78;s82;s70s80;/rC:-1.4115,.901,-1.1404;-2.7194,1.1891,-.656;-3.6592,.4136,-1.4219;-2.9063,-.3541,-2.3765;-1.5254,-.0492,-2.1976;-.4892,1.3044,-.7441;-2.9809,1.8622,.1499;-3.3107,-1.0804,-3.0671;-.7046,-.5005,-2.7395;-1.0127,-1.9988,.5582;-1.832,-2.7907,-.3006;-1.8618,-1.3035,1.4677;.0642,-1.9099,.5064;-3.1951,-2.5796,.0641;-1.4864,-3.4093,-1.1183;-3.2189,-1.6597,1.1706;-1.5501,-.605,2.2324;-4.0609,-3.0211,-.4123;-2.3417,-.8128,-.4713;-5.4514,.411,-1.105;-4.7204,-1.0102,1.9766;-6.0387,-1.13,-1.9186;-5.9358,-1.2987,-3.3044;-6.6145,-2.1417,-1.1502;-6.3653,-2.4793,-3.8985;-5.5375,-.4953,-3.9187;-7.0452,-3.3239,-1.7463;-6.7362,-1.9982,-.0806;-6.9139,-3.4971,-3.1198;-6.2813,-2.6023,-4.9746;-7.4924,-4.1018,-1.1338;-7.2529,-4.4166,-3.5886;-6.0892,1.6981,-2.2426;-7.4089,1.6088,-2.7008;-5.3225,2.8161,-2.5686;-7.9497,2.6278,-3.4737;-8.0087,.7332,-2.4647;-5.8717,3.8376,-3.3372;-4.3023,2.9061,-2.2092;-7.1828,3.7477,-3.7887;-8.9737,2.5495,-3.8278;-5.272,4.7131,-3.5657;-7.6106,4.5499,-4.3829;-5.6341,-2.548,2.3932;-7.0235,-2.4756,2.5318;-4.9885,-3.7745,2.5788;-7.7561,-3.612,2.8585;-7.5323,-1.526,2.3812;-5.7256,-4.9094,2.9013;-3.9098,-3.8427,2.4679;-7.1088,-4.8306,3.0415;-8.8352,-3.5435,2.9616;-5.2168,-5.8587,3.0428;-7.6813,-5.7197,3.2904;-4.0646,-.4268,3.5951;-4.1238,-1.1998,4.7566;-3.5046,.855,3.6482;-3.6192,-.6992,5.9535;-4.5696,-2.1896,4.7325;-2.9938,1.3449,4.8451;-3.4859,1.4804,2.7601;-3.0506,.5697,6.0002;-3.6746,-1.3051,6.8535;-2.5647,2.3423,4.8744;-2.6612,.9581,6.9369;-5.9557,.5512,1.0066;-7.4371,1.6238,1.1366;-6.9783,3.4756,.532;-5.561,3.9326,.8418;-9.4422,.6101,2.6586;-4.7187,2.8166,1.3589;-4.9717,4.8147,-.168;-5.805,5.0425,2.3566;-10.2785,.1961,3.2188;-6.5576,6.1016,2.0428;-6.4074,4.3653,3.3491;-4.614,5.4727,2.8001;-7.1698,1.3837,2.5074;-6.2891,1.7807,3.0095;-8.7367,1.4407,.6247;-8.9695,1.728,-.3987;-8.2388,.8631,3.2761;-8.1169,.7055,4.345;-9.6908,.8879,1.3538;/R:/0/N:29,40,51,62,25,27,36,38,47,49,58,60,23,24,34,35,45,46,56,57,82,70,80,22,33,44,55,78,67,1,5,10,11,2,4,12,14,3,16,19,84,66,20,21;73,75,76,77,68,71,72,69/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(24,25,26,27)(30,31,32,33)(34,35,36,37)(38,39)(43,44);(2,3,4)(5,6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.3,40.10,41.2,42.4,43.4,44.4;5.1,6.1,7.1</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.046797711875</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048110186511</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048284607811</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048323495274</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048311477782</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048356165017</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048368733668</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048379565419</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048385328595</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048392278565</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048321750706</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048393986511</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048358730349</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048398102978</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048396893737</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048400012308</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048400264108</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="84">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="84">C C C C C H H H H C C C H C H C H H Fe P P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Ni C O S C O O C H F F F C H C H C H N</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="84">-0.148286 -0.149244 -0.190634 -0.139927 -0.151423 0.176789 0.203695 0.183871 0.175311 -0.155762 -0.152857 -0.141966 0.176110 -0.151391 0.175934 -0.199115 0.185585 0.189017 -0.012271 0.525194 0.500684 -0.188531 -0.145611 -0.151894 -0.162096 0.183230 -0.161963 0.186075 -0.152377 0.171599 0.173963 0.170578 -0.182538 -0.157983 -0.135057 -0.162271 0.178635 -0.147369 0.188011 -0.154080 0.170048 0.174388 0.169339 -0.193892 -0.149101 -0.152204 -0.158009 0.190830 -0.161491 0.184034 -0.153489 0.173679 0.171248 0.170768 -0.182825 -0.138378 -0.155839 -0.161566 0.181479 -0.156006 0.205686 -0.153069 0.170571 0.174722 0.170528 0.049392 0.067220 -0.510262 0.840929 0.036444 -0.581093 -0.438062 0.504136 0.186180 -0.174381 -0.187850 -0.183486 -0.190725 0.211377 0.101940 0.200261 -0.142195 0.175983 -0.606887</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="84">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="84">C C C C C H H H H C C C H C H C H H Fe P P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Ni C O S C O O C H F F F C H C H C H N</array>
                     <array dataType="xsd:double" dictRef="o:na" size="84">6.1182 6.2778 5.7443 6.1531 6.1849 0.8452 0.7874 0.8329 0.8466 6.1412 6.1441 6.2503 0.8443 6.2471 0.8452 5.8082 0.8244 0.8081 26.3742 14.4999 14.5667 6.0647 6.2163 6.1204 6.1634 0.8196 6.2328 0.8297 6.1279 0.8486 0.8435 0.8488 5.8017 6.2695 6.1821 6.1748 0.8275 6.1919 0.8239 6.1367 0.8512 0.8483 0.8513 6.0511 6.1436 6.1830 6.2140 0.8175 6.1682 0.8214 6.1389 0.8440 0.8486 0.8482 6.0006 6.1140 6.1684 6.2068 0.8383 6.2175 0.7974 6.1206 0.8502 0.8422 0.8491 28.2367 5.4024 8.4885 14.9166 6.1599 8.5469 8.5479 5.6012 0.8609 9.1671 9.1756 9.1783 6.5249 0.7673 6.1636 0.8497 6.1171 0.8412 7.1520</array>
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                  </module>
                  <module cmlx:templateRef="bonds">
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                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="99">0 1 0 4 0 5 0 18 1 2 1 6 1 18 2 3 2 18 2 19 3 4 3 7 3 18 4 8 4 18 9 10 9 11 9 12 9 18 10 13 10 14 10 18 11 15 11 16 11 18 13 15 13 17 13 18 15 18 15 20 19 21 19 32 19 65 20 43 20 54 20 65 21 22 21 23 22 24 22 25 23 26 23 27 24 28 24 29 26 28 26 30 28 31 32 33 32 34 33 35 33 36 34 37 34 38 35 39 35 40 37 39 37 41 39 42 43 44 43 45 44 46 44 47 45 48 45 49 46 50 46 51 48 50 48 52 50 53 54 55 54 56 55 57 55 58 56 59 56 60 57 61 57 62 59 61 59 63 61 64 65 66 65 77 66 77 66 79 67 68 68 70 68 71 68 72 69 73 69 81 69 83 72 74 72 75 72 76 77 78 77 81 79 80 79 83 81 82</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="84">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="84">C C C C C H H H H C C C H C H C H H Fe P P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Ni C O S C O O C H F F F C H C H C H N</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="84">-0.118188 -0.277808 0.255655 -0.153077 -0.184924 0.154808 0.212583 0.167077 0.153390 -0.141235 -0.144076 -0.250347 0.155719 -0.247059 0.154840 0.191783 0.175639 0.191938 -0.374246 0.500058 0.433331 -0.064682 -0.216274 -0.120356 -0.163448 0.180375 -0.232782 0.170342 -0.127888 0.151389 0.156516 0.151246 0.198269 -0.269460 -0.182059 -0.174798 0.172451 -0.191949 0.176126 -0.136720 0.148820 0.151656 0.148663 -0.051133 -0.143561 -0.182968 -0.213968 0.182453 -0.168155 0.178648 -0.138852 0.155983 0.151416 0.151809 -0.000635 -0.113963 -0.168352 -0.206826 0.161721 -0.217478 0.202626 -0.120594 0.149780 0.157815 0.150862 -0.236744 0.597618 -0.488468 1.083389 -0.159900 -0.546907 -0.547934 0.398779 0.139051 -0.167060 -0.175642 -0.178344 -0.524896 0.232682 -0.163597 0.150304 -0.117058 0.158783 -0.151979</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
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                  <array dataType="xsd:double" dictRef="cc:frequency" size="245">13.30 18.44 20.94 32.52 35.15 38.05 40.72 42.94 47.93 49.60 53.30 58.37 61.01 66.10 75.37 77.82 79.87 86.19 90.17 92.96 103.75 119.46 130.36 132.71 147.02 168.93 175.41 182.15 186.29 198.24 202.15 206.78 215.00 219.99 227.79 231.69 237.20 248.15 253.50 257.60 272.25 273.48 283.67 296.08 322.74 326.87 337.34 348.46 396.88 400.41 404.34 405.71 408.16 411.04 427.53 431.74 441.07 447.44 456.94 465.15 470.60 477.31 478.77 484.42 488.24 494.16 501.80 512.13 524.05 526.66 543.00 550.99 553.66 580.21 589.62 590.44 596.01 631.35 635.20 635.42 635.97 637.63 641.36 656.39 700.63 702.34 708.26 709.04 710.38 711.56 713.98 719.19 720.37 742.02 743.64 748.90 752.13 752.91 753.88 821.12 822.73 841.49 847.18 848.98 853.78 854.00 857.99 864.09 866.51 868.62 870.09 883.98 893.34 897.16 899.21 904.23 914.42 924.12 934.99 936.44 939.22 944.09 952.90 967.77 975.29 985.77 987.36 988.82 991.55 992.40 1000.09 1001.59 1015.54 1022.20 1022.93 1023.92 1024.19 1042.06 1044.98 1046.10 1049.51 1050.22 1050.76 1051.36 1052.11 1052.56 1074.09 1078.72 1082.59 1101.17 1102.44 1104.76 1107.49 1108.67 1112.63 1114.03 1116.57 1117.37 1154.23 1164.57 1177.91 1179.17 1181.81 1187.09 1188.50 1189.56 1189.97 1206.29 1207.44 1210.61 1214.83 1217.94 1219.89 1221.06 1258.01 1297.56 1317.33 1323.36 1324.91 1330.08 1330.35 1334.21 1335.89 1355.29 1356.35 1361.99 1362.17 1382.98 1387.00 1409.90 1413.75 1414.49 1439.29 1441.30 1447.76 1463.75 1464.32 1465.76 1468.43 1487.87 1509.35 1510.73 1512.99 1515.30 1569.69 1610.40 1610.89 1612.19 1613.90 1621.76 1623.38 1623.99 1626.68 3144.34 3152.18 3155.77 3157.15 3157.48 3160.04 3162.04 3162.46 3166.21 3166.73 3169.54 3170.45 3171.59 3173.46 3177.14 3178.07 3178.72 3179.77 3183.56 3183.70 3186.56 3186.71 3188.55 3193.34 3217.61 3218.69 3224.66 3229.05 3232.55 3237.74 3240.22 3243.05</array>
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                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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               <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
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                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a20 a66" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a21 a55" order="S"/>
                  <bond atomRefs2="a21 a66" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a24 a28" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a25 a30" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a37" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a35 a39" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a36 a41" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a46 a50" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a47 a52" order="S"/>
                  <bond atomRefs2="a47 a51" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a56" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a59" order="S"/>
                  <bond atomRefs2="a57 a61" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a60 a62" order="S"/>
                  <bond atomRefs2="a60 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a66 a78" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a67 a80" order="S"/>
                  <bond atomRefs2="a67 a78" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a69 a73" order="S"/>
                  <bond atomRefs2="a69 a72" order="S"/>
                  <bond atomRefs2="a69 a71" order="S"/>
                  <bond atomRefs2="a70 a74" order="S"/>
                  <bond atomRefs2="a70 a82" order="S"/>
                  <bond atomRefs2="a70 a84" order="S"/>
                  <bond atomRefs2="a73 a75" order="S"/>
                  <bond atomRefs2="a73 a76" order="S"/>
                  <bond atomRefs2="a73 a77" order="S"/>
                  <bond atomRefs2="a78 a82" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a80 a84" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
               </bondArray>
               <formula concise="C40H32F3FeNNiO3P2S">
                  <atomArray count="40 32 3 1 1 1 3 2 1" elementType="C H F Fe N Ni O P S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">807.9790316</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C17H14P.C5H4N.CF3O3S.Fe.Ni/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;1-2-4-6-5-3-1;2-1(3,4)8(5,6)7;;/h2*1-14H;1-2,4-5H;;;/rC39H32FeNNiP2.CF3O3S/c1-5-13-24(14-6-1)43(25-15-7-2-8-16-25)38-34-30-31-35(38)40(30,31,34,38)32-33(40)37(40)39(40,36(32)40)44(26-17-9-3-10-18-26,27-19-11-4-12-20-27)42(43)28-21-22-41-23-29(28)42;2-1(3,4)8(5,6)7/h1-23,28,30-37H;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,40,25,27,36,38,1,5,23,24,34,35,2,4,22,33,3,20;51,62,47,49,58,60,10,11,45,46,56,57,12,14,44,55,16,21;78,82,67,70,80,84;73,75,76,77,68,71,72,69;19;66/E:2*(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16);;(2,3,4)(5,6,7);;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3;1.3,2.3,3.2,4.3,5.3,6.2;5.1,6.1,7.1;;/rA:84nCCCCCHHHHCCCHCHCHHFeP4P4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHNiC3O1SC3O1O1CHFFFCHC3HC3HN2/rB:s1;s2;s3;s1s4;s1;s2;s4;s5;;s10;s10;s10;s11;s11;s12s14;s12;s14;s1s2s3s4s5s10s11s12s14s16;s3;s16;s20;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s20;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;s21;s44;s44;s45;s45;s46;s46;s47s49;s47;s49;s51;s21;s55;s55;s56;s56;s57;s57;s58s60;s58;s60;s62;s20s21;s66;;s68;;s69;s69;s69;s70;s73;s73;s73;s66s67;s78;s67;s80;s70s78;s82;s70s80;/rC:-1.4115,.9013,-1.1411;-2.7194,1.1893,-.6566;-3.6593,.4138,-1.4225;-2.9064,-.3539,-2.3771;-1.5256,-.0489,-2.1983;-.4892,1.3047,-.7449;-2.9809,1.8624,.1493;-3.3109,-1.0802,-3.0676;-.7048,-.5002,-2.7402;-1.0127,-1.9991,.557;-1.8325,-2.7907,-.3015;-1.8612,-1.3035,1.4669;.0643,-1.9105,.5048;-3.1954,-2.5791,.0638;-1.4876,-3.4094,-1.1193;-3.2185,-1.6592,1.1704;-1.5489,-.6052,2.2315;-4.0616,-3.0203,-.4123;-2.3417,-.8125,-.4719;-5.4514,.4112,-1.1052;-4.7198,-1.0097,1.9766;-6.039,-1.1298,-1.9184;-5.9362,-1.2988,-3.3042;-6.6151,-2.1412,-1.1498;-6.366,-2.4795,-3.8981;-5.5377,-.4956,-3.9187;-7.0461,-3.3235,-1.7457;-6.7368,-1.9974,-.0803;-6.9149,-3.4969,-3.1192;-6.282,-2.6027,-4.9741;-7.4935,-4.1011,-1.1331;-7.2541,-4.4164,-3.5878;-6.0894,1.6982,-2.2428;-7.409,1.6086,-2.7014;-5.3229,2.8165,-2.5686;-7.9498,2.6275,-3.4743;-8.0086,.7328,-2.4654;-5.8722,3.8379,-3.3372;-4.3028,2.9066,-2.209;-7.1832,3.7477,-3.789;-8.9737,2.5491,-3.8286;-5.2726,4.7135,-3.5656;-7.6111,4.5498,-4.3833;-5.6332,-2.5477,2.3934;-7.0227,-2.4756,2.532;-4.9872,-3.7739,2.5794;-7.7549,-3.6121,2.8591;-7.5317,-1.5262,2.3813;-5.724,-4.909,2.9022;-3.9085,-3.8419,2.4685;-7.1073,-4.8305,3.0424;-8.834,-3.5439,2.9623;-5.2149,-5.858,3.0439;-7.6795,-5.7197,3.2916;-4.0643,-.4264,3.5953;-4.1256,-1.1989,4.7571;-3.503,.8549,3.6485;-3.6219,-.6984,5.9544;-4.5725,-2.1882,4.7329;-2.9931,1.3447,4.8458;-3.4827,1.4799,2.7603;-3.052,.5699,6.0012;-3.6789,-1.3038,6.8545;-2.563,2.3416,4.8753;-2.6632,.9583,6.9382;-5.9553,.5517,1.0067;-7.437,1.624,1.1363;-6.9775,3.4755,.5331;-5.5599,3.9315,.8432;-9.4429,.6091,2.6563;-4.7186,2.8149,1.3608;-4.9697,4.8129,-.1666;-5.8035,5.0418,2.3577;-10.2796,.1945,3.2157;-6.5556,6.1013,2.0437;-6.4063,4.365,3.3503;-4.6123,5.4715,2.8012;-7.1706,1.3833,2.5072;-6.2904,1.7802,3.0101;-8.7362,1.4411,.6235;-8.9683,1.7289,-.4;-8.2401,.8619,3.2748;-8.1188,.7037,4.3437;-9.6908,.8876,1.3515;/R:/0/N:29,40,51,62,25,27,36,38,47,49,58,60,23,24,34,35,45,46,56,57,82,70,80,22,33,44,55,78,67,1,5,10,11,2,4,12,14,3,16,19,84,66,20,21;73,75,76,77,68,71,72,69/E:(1,2,3,4)(5,6,7,8,9,10,11,12)(13,14,15,16,17,18,19,20)(24,25,26,27)(30,31,32,33)(34,35,36,37)(38,39)(43,44);(2,3,4)(5,6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,29.3,40.10,41.2,42.4,43.4,44.4;5.1,6.1,7.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-5976.03156714422948</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">10475.46980936696491</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-16451.50137651119439</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-29127.31100692952168</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">12675.80963041832911</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-11935.49660439594663</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">5959.46503725171806</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00277986862729</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">214.999962565019</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">214.999962565019</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">429.999925130038</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-468.362660536252</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-15.275904002099</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-483.638564538351</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063544503</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">840.25</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-5975.37975674</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-5975.37881253</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.07857399</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01847181</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02188582</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.11893162</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-5975.37881253</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.11893162</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-5975.49774415</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.54905356</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063445638</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063414426</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063429991</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063473888</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063453294</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063425990</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063425516</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063433897</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063434336</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063445010</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063455785</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063420148</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063443420</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063459620</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063453189</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063451917</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="226">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="226">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="226"
                            units="nonsi:electronvolt">-8144.6658 -6954.4946 -2415.6393 -2090.2624 -2090.1682 -968.3039 -843.3952 -843.1341 -842.8200 -812.0580 -699.1416 -698.7397 -698.7267 -667.2789 -667.2295 -667.2115 -515.8202 -515.4811 -515.2668 -385.2583 -279.8449 -274.4058 -273.9830 -273.9646 -273.9053 -273.8720 -273.8074 -273.7950 -273.7559 -273.7404 -273.7288 -273.7182 -273.7077 -273.7021 -273.6798 -273.6773 -273.6751 -273.6466 -273.6355 -273.6296 -273.6150 -273.6054 -273.5946 -273.5599 -273.5594 -273.5529 -273.5402 -273.5288 -273.5188 -273.4752 -273.4632 -273.4401 -273.4229 -273.4170 -273.3540 -273.1847 -273.0962 -273.0768 -273.0582 -272.9968 -218.7214 -177.1043 -176.9916 -162.8577 -162.7952 -162.7602 -126.6139 -126.6074 -126.5472 -126.5021 -126.4936 -126.4405 -107.1319 -91.5384 -68.9130 -68.5393 -67.7965 -58.7477 -57.6631 -57.6315 -34.6456 -32.3275 -32.3115 -29.3403 -25.9622 -25.8508 -24.6046 -23.8374 -23.3848 -22.9713 -22.8694 -22.7482 -22.3899 -21.0187 -20.5564 -20.3893 -19.9705 -19.8860 -19.8485 -19.7528 -19.7498 -19.5588 -19.4045 -19.1325 -19.0009 -18.9864 -18.8894 -18.7195 -17.1908 -17.0094 -16.4304 -16.3247 -16.1422 -16.0438 -16.0063 -15.8903 -15.7941 -15.7125 -15.5335 -15.1911 -15.0949 -15.0709 -14.9448 -14.4971 -14.3722 -14.1804 -14.0302 -13.9604 -13.7247 -13.5861 -13.5622 -13.3326 -13.2069 -12.8168 -12.6384 -12.4869 -12.1520 -12.0296 -11.9223 -11.9033 -11.8010 -11.7682 -11.7241 -11.6004 -11.5450 -11.4657 -11.4203 -11.3702 -11.3162 -11.2091 -11.1983 -11.0628 -11.0295 -10.9063 -10.8169 -10.7391 -10.7117 -10.6232 -10.6093 -10.5912 -10.4771 -10.4340 -10.3962 -10.2838 -10.1812 -10.1047 -10.0604 -9.9974 -9.9742 -9.9467 -9.8817 -9.7988 -9.7358 -9.6399 -9.5680 -9.4061 -9.1815 -9.0491 -8.9903 -8.9391 -8.8759 -8.8505 -8.6125 -8.4757 -8.4635 -8.3784 -8.3426 -8.0861 -7.8478 -7.6471 -7.4355 -7.3763 -7.2921 -7.2639 -7.1858 -7.0593 -7.0064 -6.9500 -6.8981 -6.8775 -6.8052 -6.7435 -6.7028 -6.5665 -6.3227 -6.3041 -6.1354 -5.6875 -5.4203 -5.3053 -5.2582 -4.9845 -4.8681 -4.8427 -4.6029 -2.6897 -1.9472 -1.8166 -1.7396 -1.6499 -1.5667 -1.4671 -1.4600 -1.3136 -1.1897 -1.0966</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="84">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="84">C C C C C H H H H C C C H C H C H H Fe P P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Ni C O S C O O C H F F F C H C H C H N</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="84">-0.120316 -0.288733 0.260077 -0.150656 -0.186013 0.154902 0.211325 0.167762 0.153472 -0.151946 -0.135237 -0.208815 0.155357 -0.277525 0.154913 0.165245 0.173289 0.192778 -0.367687 0.503174 0.387960 -0.068974 -0.214934 -0.118464 -0.164120 0.180829 -0.231561 0.170266 -0.128150 0.151370 0.156208 0.151151 0.199762 -0.270249 -0.180357 -0.176377 0.173463 -0.192847 0.175682 -0.136175 0.148920 0.151577 0.148631 -0.109539 -0.112792 -0.140239 -0.224094 0.184408 -0.173913 0.176778 -0.129596 0.156173 0.151773 0.152207 0.087917 -0.146341 -0.251336 -0.186318 0.161895 -0.188776 0.209538 -0.134202 0.149986 0.156290 0.150949 -0.193981 0.588087 -0.487357 1.085545 -0.161098 -0.541226 -0.552702 0.395177 0.138838 -0.167570 -0.173695 -0.177369 -0.530521 0.241499 -0.174632 0.150602 -0.104575 0.157610 -0.152377</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="84">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="84">C C C C C H H H H C C C H C H C H H Fe P P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Ni C O S C O O C H F F F C H C H C H N</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="84">-0.148751 -0.151612 -0.189940 -0.139920 -0.151315 0.176621 0.201859 0.184159 0.175355 -0.155358 -0.152674 -0.141795 0.176152 -0.152124 0.175959 -0.197578 0.186305 0.188794 -0.012773 0.524831 0.500027 -0.188528 -0.145839 -0.151344 -0.162281 0.183350 -0.161949 0.186106 -0.152522 0.171582 0.173765 0.170518 -0.182387 -0.158224 -0.135029 -0.162638 0.178940 -0.147633 0.187825 -0.154236 0.170092 0.174259 0.169317 -0.200595 -0.150639 -0.146135 -0.158520 0.191429 -0.161717 0.185901 -0.153183 0.173803 0.171528 0.170895 -0.180267 -0.140542 -0.159034 -0.160276 0.183200 -0.156165 0.198586 -0.155031 0.170642 0.174273 0.170519 0.050502 0.068591 -0.510792 0.839705 0.035893 -0.568203 -0.439645 0.504297 0.185935 -0.174929 -0.186581 -0.183575 -0.189771 0.213467 0.102087 0.200607 -0.144074 0.175600 -0.607150</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="84">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="84">C C C C C H H H H C C C H C H C H H Fe P P C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H C C C C H C H C H H H Ni C O S C O O C H F F F C H C H C H N</array>
                     <array dataType="xsd:double" dictRef="o:na" size="84">6.1203 6.2887 5.7399 6.1507 6.1860 0.8451 0.7887 0.8322 0.8465 6.1519 6.1352 6.2088 0.8446 6.2775 0.8451 5.8348 0.8267 0.8072 26.3677 14.4968 14.6120 6.0690 6.2149 6.1185 6.1641 0.8192 6.2316 0.8297 6.1281 0.8486 0.8438 0.8488 5.8002 6.2702 6.1804 6.1764 0.8265 6.1928 0.8243 6.1362 0.8511 0.8484 0.8514 6.1095 6.1128 6.1402 6.2241 0.8156 6.1739 0.8232 6.1296 0.8438 0.8482 0.8478 5.9121 6.1463 6.2513 6.1863 0.8381 6.1888 0.7905 6.1342 0.8500 0.8437 0.8491 28.1940 5.4119 8.4874 14.9145 6.1611 8.5412 8.5527 5.6048 0.8612 9.1676 9.1737 9.1774 6.5305 0.7585 6.1746 0.8494 6.1046 0.8424 7.1524</array>
                     <array dataType="xsd:double" dictRef="o:za" size="84">6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 26.0000 15.0000 15.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 28.0000 6.0000 8.0000 16.0000 6.0000 8.0000 8.0000 6.0000 1.0000 9.0000 9.0000 9.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 7.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="84">-0.1203 -0.2887 0.2601 -0.1507 -0.1860 0.1549 0.2113 0.1678 0.1535 -0.1519 -0.1352 -0.2088 0.1554 -0.2775 0.1549 0.1652 0.1733 0.1928 -0.3677 0.5032 0.3880 -0.0690 -0.2149 -0.1185 -0.1641 0.1808 -0.2316 0.1703 -0.1281 0.1514 0.1562 0.1512 0.1998 -0.2702 -0.1804 -0.1764 0.1735 -0.1928 0.1757 -0.1362 0.1489 0.1516 0.1486 -0.1095 -0.1128 -0.1402 -0.2241 0.1844 -0.1739 0.1768 -0.1296 0.1562 0.1518 0.1522 0.0879 -0.1463 -0.2513 -0.1863 0.1619 -0.1888 0.2095 -0.1342 0.1500 0.1563 0.1509 -0.1940 0.5881 -0.4874 1.0855 -0.1611 -0.5412 -0.5527 0.3952 0.1388 -0.1676 -0.1737 -0.1774 -0.5305 0.2415 -0.1746 0.1506 -0.1046 0.1576 -0.1524</array>
                     <array dataType="xsd:double" dictRef="o:va" size="84">3.8100 4.0819 3.4992 3.9258 3.9262 0.9724 0.9534 0.9686 0.9726 3.9015 3.8660 3.9493 0.9719 4.0256 0.9724 3.5882 0.9671 0.9594 5.7157 4.0507 3.8844 3.6971 3.7670 3.8629 3.8097 0.9539 3.8180 0.9662 3.7752 0.9679 0.9669 0.9673 3.4008 3.8391 3.9717 3.8277 0.9566 3.8897 0.9560 3.8210 0.9687 0.9671 0.9683 3.6247 3.8566 3.7248 3.8456 0.9622 3.8067 0.9591 3.7766 0.9670 0.9678 0.9671 3.6171 3.8419 3.9385 3.7919 0.9657 3.8378 0.9433 3.7906 0.9683 0.9665 0.9676 3.8592 3.4131 1.5882 5.1358 3.9236 1.6450 1.8095 4.0695 0.9695 1.0381 1.0221 1.0226 3.9865 0.9301 3.9055 0.9668 3.5684 0.9676 3.0200</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="84">3.8100 4.0819 3.4992 3.9258 3.9262 0.9724 0.9534 0.9686 0.9726 3.9015 3.8660 3.9493 0.9719 4.0256 0.9724 3.5882 0.9671 0.9594 5.7157 4.0507 3.8844 3.6971 3.7670 3.8629 3.8097 0.9539 3.8180 0.9662 3.7752 0.9679 0.9669 0.9673 3.4008 3.8391 3.9717 3.8277 0.9566 3.8897 0.9560 3.8210 0.9687 0.9671 0.9683 3.6247 3.8566 3.7248 3.8456 0.9622 3.8067 0.9591 3.7766 0.9670 0.9678 0.9671 3.6171 3.8419 3.9385 3.7919 0.9657 3.8378 0.9433 3.7906 0.9683 0.9665 0.9676 3.8592 3.4131 1.5882 5.1358 3.9236 1.6450 1.8095 4.0695 0.9695 1.0381 1.0221 1.0226 3.9865 0.9301 3.9055 0.9668 3.5684 0.9676 3.0200</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="84">0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -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="99">1.1793 1.1070 0.9324 0.5340 1.0183 0.9378 0.6400 0.9948 0.3731 0.9628 1.1997 0.9243 0.6269 0.9361 0.5911 1.1271 1.1719 0.9392 0.5834 1.1784 0.9357 0.5369 1.0668 0.9323 0.5845 1.0713 0.9276 0.6405 0.3808 0.9276 0.8312 0.6492 1.0695 0.7863 0.7954 0.8783 1.3545 1.4298 1.4154 0.9297 1.4132 0.9206 1.3928 0.9493 1.3902 0.9407 0.9509 1.3560 1.4084 1.4445 0.9286 1.4274 0.9132 1.3977 0.9431 1.4227 0.9380 0.9476 1.4328 1.3281 1.4386 0.9129 1.4088 0.9358 1.3888 0.9417 1.3961 0.9479 0.9496 1.4102 1.3721 1.4049 0.9283 1.4563 0.9163 1.4036 0.9439 1.3858 0.9401 0.9518 0.9317 0.5785 1.1328 1.0684 1.2148 1.3628 1.6346 0.7742 0.9862 1.4393 1.3517 1.0380 1.0112 1.0231 0.8506 1.1738 0.9742 1.5554 0.9353</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="99">0 1 0 4 0 5 0 18 1 2 1 6 1 18 2 3 2 18 2 19 3 4 3 7 3 18 4 8 4 18 9 10 9 11 9 12 9 18 10 13 10 14 10 18 11 15 11 16 11 18 13 15 13 17 13 18 15 18 15 20 19 21 19 32 19 65 20 43 20 54 20 65 21 22 21 23 22 24 22 25 23 26 23 27 24 28 24 29 26 28 26 30 28 31 32 33 32 34 33 35 33 36 34 37 34 38 35 39 35 40 37 39 37 41 39 42 43 44 43 45 44 46 44 47 45 48 45 49 46 50 46 51 48 50 48 52 50 53 54 55 54 56 55 57 55 58 56 59 56 60 57 61 57 62 59 61 59 63 61 64 65 66 65 77 66 77 66 79 67 68 68 70 68 71 68 72 69 73 69 81 69 83 72 74 72 75 72 76 77 78 77 81 79 80 79 83 81 82</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.063452204</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-5976.048400194975</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-5.915122266 7.265621539 1.350499273 -40.204024770 36.715835885 -3.488188885 -7.434146323 7.411985372 -0.022160951</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.740561601</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">9.507751996</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">840.25</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-5976.04840019</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.62008661</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.04395798</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-5975.38152306</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.04679052</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.62008661</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.66687713</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-5975.38152306</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-5975.38057885</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00000000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.07901091</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01847151</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02188582</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.11936824</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
