<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">8s4p2d 8s4p2d 8s5p2d 4s2p 7s6p5d 8s5p2d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">4s2p2d 4s2p2d 4s3p2d 2s2p 6s5p4d 4s3p2d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="55">C C C C C N C C C C C N C C C O C O N N C H H H C H H H C H H H C H H H Dy N O O O N O O O N O O O F F F F F F</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="55">1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 3 1 3 2 2 1 4 4 4 1 4 4 4 1 4 4 4 1 4 4 4 5 2 3 3 3 2 3 3 3 2 3 3 3 6 6 6 6 6 6</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Dy</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Dy</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-0.370031"
                        y3="-0.469622"
                        z3="-4.067417"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.485503"
                        y3="0.907492"
                        z3="-4.27798"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.322242"
                        y3="-0.983688"
                        z3="-2.751079"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.606296"
                        y3="1.780057"
                        z3="-3.175151"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.404718"
                        y3="-0.01976"
                        z3="-1.698517"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.552182"
                        y3="1.296373"
                        z3="-1.928867"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.14606"
                        y3="-2.364259"
                        z3="-2.404301"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.011148"
                        y3="-2.766455"
                        z3="-1.091018"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.042585"
                        y3="-1.821853"
                        z3="-0.013214"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.26376"
                        y3="-0.443279"
                        z3="-0.319467"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.179384"
                        y3="-2.121978"
                        z3="1.350671"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-0.306862"
                        y3="0.510759"
                        z3="0.621977"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.163782"
                        y3="0.218729"
                        z3="1.916936"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.137368"
                        y3="-1.105171"
                        z3="2.309285"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.586676"
                        y3="3.290706"
                        z3="-3.21266"/>
                  <atom elementType="O"
                        id="a16"
                        x3="0.087429"
                        y3="3.841263"
                        z3="-2.294937"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.217053"
                        y3="1.451609"
                        z3="2.788718"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.198912"
                        y3="2.517222"
                        z3="2.248766"/>
                  <atom elementType="N"
                        id="a19"
                        x3="-1.248635"
                        y3="3.983708"
                        z3="-4.142721"/>
                  <atom elementType="N"
                        id="a20"
                        x3="-0.706845"
                        y3="1.421035"
                        z3="4.032668"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.300538"
                        y3="3.438485"
                        z3="-4.997242"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.999018"
                        y3="3.476519"
                        z3="-6.059371"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.55385"
                        y3="2.407411"
                        z3="-4.708337"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.20352"
                        y3="4.061048"
                        z3="-4.858871"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-1.107691"
                        y3="5.43907"
                        z3="-4.163548"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.120926"
                        y3="5.723873"
                        z3="-3.768214"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.214849"
                        y3="5.781806"
                        z3="-5.206804"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.899826"
                        y3="5.905335"
                        z3="-3.54585"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-1.515619"
                        y3="0.339418"
                        z3="4.591403"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.809412"
                        y3="-0.380167"
                        z3="3.812763"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.974582"
                        y3="-0.17455"
                        z3="5.406018"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.437344"
                        y3="0.788971"
                        z3="5.003359"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-0.637378"
                        y3="2.636401"
                        z3="4.84381"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.576937"
                        y3="3.213714"
                        z3="4.743427"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.508519"
                        y3="2.339452"
                        z3="5.898947"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.210463"
                        y3="3.256841"
                        z3="4.516469"/>
                  <atom elementType="Dy"
                        id="a37"
                        x3="-0.379196"
                        y3="3.049575"
                        z3="-0.038842"/>
                  <atom elementType="N"
                        id="a38"
                        x3="2.542852"
                        y3="3.140207"
                        z3="-0.035136"/>
                  <atom elementType="O"
                        id="a39"
                        x3="3.771411"
                        y3="3.17974"
                        z3="-0.017481"/>
                  <atom elementType="O"
                        id="a40"
                        x3="1.825917"
                        y3="4.142746"
                        z3="0.312608"/>
                  <atom elementType="O"
                        id="a41"
                        x3="1.903718"
                        y3="2.093982"
                        z3="-0.403374"/>
                  <atom elementType="N"
                        id="a42"
                        x3="-3.26895"
                        y3="2.673684"
                        z3="-0.487032"/>
                  <atom elementType="O"
                        id="a43"
                        x3="-4.479496"
                        y3="2.554613"
                        z3="-0.670819"/>
                  <atom elementType="O"
                        id="a44"
                        x3="-2.559746"
                        y3="3.493499"
                        z3="-1.17157"/>
                  <atom elementType="O"
                        id="a45"
                        x3="-2.643028"
                        y3="1.9898"
                        z3="0.390327"/>
                  <atom elementType="N"
                        id="a46"
                        x3="-1.492322"
                        y3="5.618742"
                        z3="0.909097"/>
                  <atom elementType="O"
                        id="a47"
                        x3="-1.990019"
                        y3="6.684371"
                        z3="1.276484"/>
                  <atom elementType="O"
                        id="a48"
                        x3="-1.772803"
                        y3="4.508719"
                        z3="1.479823"/>
                  <atom elementType="O"
                        id="a49"
                        x3="-0.667593"
                        y3="5.555197"
                        z3="-0.064774"/>
                  <atom elementType="F"
                        id="a50"
                        x3="0.460436"
                        y3="-3.359128"
                        z3="1.75085"/>
                  <atom elementType="F"
                        id="a51"
                        x3="-0.26337"
                        y3="-1.266033"
                        z3="-5.126486"/>
                  <atom elementType="F"
                        id="a52"
                        x3="0.427335"
                        y3="-1.415548"
                        z3="3.574355"/>
                  <atom elementType="F"
                        id="a53"
                        x3="0.165527"
                        y3="-4.066157"
                        z3="-0.83158"/>
                  <atom elementType="F"
                        id="a54"
                        x3="-0.091707"
                        y3="-3.289136"
                        z3="-3.367966"/>
                  <atom elementType="F"
                        id="a55"
                        x3="-0.433538"
                        y3="1.365546"
                        z3="-5.530271"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a51" order="S"/>
                  <bond atomRefs2="a2 a55" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a53" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a50" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a52" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a37 a49" order="S"/>
                  <bond atomRefs2="a37 a48" order="S"/>
                  <bond atomRefs2="a37 a44" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a46 a49" order="S"/>
                  <bond atomRefs2="a46 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
               </bondArray>
               <formula concise="C18H12DyF6N7O11">
                  <atomArray count="18 12 1 6 7 11" elementType="C H Dy F N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">766.7233192000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H12F6N4O2.Dy.3NO3/c1-27(2)17(29)15-11(23)9(21)5-7(19)8(20)6-10(22)12(24)16(18(30)28(3)4)26-14(6)13(5)25-15;;3*2-1(3)4/h1-4H3;;;;/q-4;+10;3*-2/rC18H12DyF6N7O11/c1-26(2)17-15-11(24)9(22)5-7(20)8(21)6-10(23)12(25)16-18(27(3)4)37-19(36-17,38-30(33)39-19,40-31(34)41-19,42-32(35)43-19)28(15)13(5)14(6)29(16)19/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,29,33,3,9,7,8,1,11,2,14,5,10,4,13,15,17,54,53,51,50,55,52,6,12,19,20,16,18;37;38,39,40,41;42,43,44,45;46,47,48,49/E:(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);;3*(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25-1,26-1,29-1,30-1;;3*2.1,3-1,4-1/rA:55nC3C3C3C3C3NC3C3C3C3C3NC3C3C3OC3ONNCHHHCHHHCHHHCHHHDyNO1OONO1OONO1OOFFFFFF/rB:s1;s1;s2;s3;s4s5;s3;s7;s8;s5s9;s9;s10;s12;s11s13;s4;s15;s13;s17;s15;s17;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s6s12s16s18;;s38;s37s38;s37s38;;s42;s37s42;s37s42;;s46;s37s46;s37s46;s11;s1;s14;s8;s7;s2;/rC:-.37,-.4696,-4.0674;-.4855,.9075,-4.278;-.3222,-.9837,-2.7511;-.6063,1.7801,-3.1752;-.4047,-.0198,-1.6985;-.5522,1.2964,-1.9289;-.1461,-2.3643,-2.4043;-.0111,-2.7665,-1.091;-.0426,-1.8219,-.0132;-.2638,-.4433,-.3195;.1794,-2.122,1.3507;-.3069,.5108,.622;-.1638,.2187,1.9169;.1374,-1.1052,2.3093;-.5867,3.2907,-3.2127;.0874,3.8413,-2.2949;-.2171,1.4516,2.7887;.1989,2.5172,2.2488;-1.2486,3.9837,-4.1427;-.7068,1.421,4.0327;-2.3005,3.4385,-4.9972;-1.999,3.4765,-6.0594;-2.5539,2.4074,-4.7083;-3.2035,4.061,-4.8589;-1.1077,5.4391,-4.1635;-.1209,5.7239,-3.7682;-1.2148,5.7818,-5.2068;-1.8998,5.9053,-3.5459;-1.5156,.3394,4.5914;-1.8094,-.3802,3.8128;-.9746,-.1746,5.406;-2.4373,.789,5.0034;-.6374,2.6364,4.8438;-1.5769,3.2137,4.7434;-.5085,2.3395,5.8989;.2105,3.2568,4.5165;-.3792,3.0496,-.0388;2.5429,3.1402,-.0351;3.7714,3.1797,-.0175;1.8259,4.1427,.3126;1.9037,2.094,-.4034;-3.2689,2.6737,-.487;-4.4795,2.5546,-.6708;-2.5597,3.4935,-1.1716;-2.643,1.9898,.3903;-1.4923,5.6187,.9091;-1.99,6.6844,1.2765;-1.7728,4.5087,1.4798;-.6676,5.5552,-.0648;.4604,-3.3591,1.7509;-.2634,-1.266,-5.1265;.4273,-1.4155,3.5744;.1655,-4.0662,-.8316;-.0917,-3.2891,-3.368;-.4335,1.3655,-5.5303;/R:/0/N:21,25,29,33,3,9,7,8,1,11,2,14,5,10,4,13,15,17,37,54,53,51,50,55,52,19,20,6,12,38,42,46,39,43,47,16,18,40,41,44,45,48,49/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31,32)(33,34,35)(36,37)(38,39,40,41,42,43)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.10,33.1,34.1,35.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.400000</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">2426</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">10_Dy_initial_frequencies</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">322</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1028</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6076.7872450647 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">0.010000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">800</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">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">UseCheapInts</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CheapIntThresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CheapIntOff</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-03</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-09 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-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.395e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.227 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.180 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.415 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="14">def2-SVPD def2/JK def2/J def2-SVPD/C PBE rijcosx rhf hcore XYZFile VeryTightSCF freq cpcm(water) D3 defgrid3</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">freq</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">QuasiRRHO true</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">scf</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">CNVSOSCF TRUE</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">SCFmode Direct</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">SOSCFStart 0.01</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">AutoTRAH true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Maxiter 800</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">UseCheapInts true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">DirectResetFreq 5</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">MaxCore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">10000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nprocs 9</scalar>
                     </module>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">%basis</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">NewGTO La</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 2</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 3.0726097 0.49908249</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">2 1.8074175 -1.4940047</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 1.0631868 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.36751856 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.15000000 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.034707994 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">S 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.0074193141 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 2</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 3.6285927 0.093502512</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">2 2.1344663 -0.33431269</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.68695878 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.32913905 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.15000000 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">P 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.060241305 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 2</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 1.4998229 -0.080321192</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">2 0.88224877 0.092893357</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.40189112 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.15000000 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="2">D 1</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="3">1 0.052124881 1.0</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="165">0.00 0.00 0.00 0.00 0.00 0.00 15.98 24.90 30.59 34.08 37.55 43.52 49.92 51.07 53.15 74.51 83.86 87.54 91.68 96.49 97.70 100.87 103.26 108.32 113.55 115.77 118.98 124.04 128.58 135.38 144.85 153.63 168.30 169.50 170.53 178.37 182.47 187.77 189.38 197.15 200.50 204.02 212.64 228.00 229.97 238.50 243.35 249.76 268.29 275.04 282.35 290.24 294.56 297.82 308.62 317.41 337.11 339.13 354.84 395.53 407.54 422.77 424.45 427.04 429.50 439.37 473.54 482.51 570.92 574.77 582.06 610.66 620.43 620.85 649.56 654.48 672.10 681.21 698.72 701.41 703.15 703.45 730.12 735.68 739.70 744.32 753.13 771.13 772.39 785.12 796.91 797.19 798.58 799.52 827.12 896.31 906.69 988.52 993.56 1044.98 1046.61 1052.55 1054.35 1056.15 1058.51 1071.91 1073.63 1094.30 1120.71 1121.92 1137.72 1155.05 1188.72 1196.58 1240.43 1245.83 1268.39 1273.16 1281.34 1292.54 1322.85 1348.28 1361.40 1375.47 1379.32 1381.64 1384.34 1391.19 1392.29 1394.96 1395.19 1401.74 1402.85 1410.38 1410.67 1418.11 1421.85 1421.93 1441.25 1467.73 1470.88 1472.66 1475.61 1484.83 1499.15 1506.60 1507.73 1549.54 1600.32 1617.96 1629.83 1635.57 1638.64 2980.28 2982.06 2987.56 2990.23 3066.85 3069.49 3071.53 3072.88 3115.40 3116.85 3120.47 3121.47</array>
                     <matrix cols="165"
                             dataType="xsd:double"
                             dictRef="cc:displacement"
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H12F6N4O2.Dy.3NO3/c1-27(2)17(29)15-11(23)9(21)5-7(19)8(20)6-10(22)12(24)16(18(30)28(3)4)26-14(6)13(5)25-15;;3*2-1(3)4/h1-4H3;;;;/q-4;+10;3*-2/rC18H12DyF6N7O11/c1-26(2)17-15-11(24)9(22)5-7(20)8(21)6-10(23)12(25)16-18(27(3)4)37-19(36-17,38-30(33)39-19,40-31(34)41-19,42-32(35)43-19)28(15)13(5)14(6)29(16)19/h1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,25,29,33,3,9,7,8,1,11,2,14,5,10,4,13,15,17,54,53,51,50,55,52,6,12,19,20,16,18;37;38,39,40,41;42,43,44,45;46,47,48,49/E:(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);;3*(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25-1,26-1,29-1,30-1;;3*2.1,3-1,4-1/rA:55nC3C3C3C3C3NC3C3C3C3C3NC3C3C3OC3ONNCHHHCHHHCHHHCHHHDyNO1OONO1OONO1OOFFFFFF/rB:s1;s1;s2;s3;s4s5;s3;s7;s8;s5s9;s9;s10;s12;s11s13;s4;s15;s13;s17;s15;s17;s19;s21;s21;s21;s19;s25;s25;s25;s20;s29;s29;s29;s20;s33;s33;s33;s6s12s16s18;;s38;s37s38;s37s38;;s42;s37s42;s37s42;;s46;s37s46;s37s46;s11;s1;s14;s8;s7;s2;/rC:-.37,-.4696,-4.0674;-.4855,.9075,-4.278;-.3222,-.9837,-2.7511;-.6063,1.7801,-3.1752;-.4047,-.0198,-1.6985;-.5522,1.2964,-1.9289;-.1461,-2.3643,-2.4043;-.0111,-2.7665,-1.091;-.0426,-1.8219,-.0132;-.2638,-.4433,-.3195;.1794,-2.122,1.3507;-.3069,.5108,.622;-.1638,.2187,1.9169;.1374,-1.1052,2.3093;-.5867,3.2907,-3.2127;.0874,3.8413,-2.2949;-.2171,1.4516,2.7887;.1989,2.5172,2.2488;-1.2486,3.9837,-4.1427;-.7068,1.421,4.0327;-2.3005,3.4385,-4.9972;-1.999,3.4765,-6.0594;-2.5539,2.4074,-4.7083;-3.2035,4.061,-4.8589;-1.1077,5.4391,-4.1635;-.1209,5.7239,-3.7682;-1.2148,5.7818,-5.2068;-1.8998,5.9053,-3.5459;-1.5156,.3394,4.5914;-1.8094,-.3802,3.8128;-.9746,-.1746,5.406;-2.4373,.789,5.0034;-.6374,2.6364,4.8438;-1.5769,3.2137,4.7434;-.5085,2.3395,5.8989;.2105,3.2568,4.5165;-.3792,3.0496,-.0388;2.5429,3.1402,-.0351;3.7714,3.1797,-.0175;1.8259,4.1427,.3126;1.9037,2.094,-.4034;-3.2689,2.6737,-.487;-4.4795,2.5546,-.6708;-2.5597,3.4935,-1.1716;-2.643,1.9898,.3903;-1.4923,5.6187,.9091;-1.99,6.6844,1.2765;-1.7728,4.5087,1.4798;-.6676,5.5552,-.0648;.4604,-3.3591,1.7509;-.2634,-1.266,-5.1265;.4273,-1.4155,3.5744;.1655,-4.0662,-.8316;-.0917,-3.2891,-3.368;-.4335,1.3655,-5.5303;/R:/0/N:21,25,29,33,3,9,7,8,1,11,2,14,5,10,4,13,15,17,37,54,53,51,50,55,52,19,20,6,12,38,42,46,39,43,47,16,18,40,41,44,45,48,49/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31,32)(33,34,35)(36,37)(38,39,40,41,42,43)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.10,33.1,34.1,35.1</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">80.4000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="6">C N O H Dy F</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">2.0400 1.8600 1.8240 1.3200 2.4000 1.7640</array>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2849</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4015.5007</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">GEPOL Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1880.5322</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-2535.77941038</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">6076.78724506</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-8612.56665544</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-15601.71314146</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6989.14648601</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.07606674</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-5024.01849314</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">2488.23908276</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.01910601</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">161.000237949688</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">161.000237949688</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">322.000475899376</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-298.167136700261</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-11.127059744767</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-309.294196445028</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1028">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027</array>
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                            dictRef="cc:energy"
                            size="1028"
                            units="nonsi:electronvolt">-662.3983 -662.3704 -662.3337 -662.3225 -662.1863 -662.1827 -511.7001 -511.6866 -511.6769 -511.6667 -511.6648 -511.6445 -511.5549 -511.5456 -511.5350 -511.1112 -511.0619 -388.1775 -388.1630 -388.0501 -383.1453 -383.1181 -382.7742 -382.6593 -273.5329 -273.4934 -273.3064 -273.2979 -273.2308 -273.2181 -273.1710 -273.1420 -272.2225 -272.1889 -272.1654 -272.1161 -271.7243 -271.7050 -270.6132 -270.6066 -270.4543 -270.4421 -49.3146 -32.0263 -31.9980 -31.7775 -31.6341 -31.6043 -31.5949 -31.5593 -31.4991 -31.3471 -27.0077 -26.8049 -26.7333 -26.4963 -26.4294 -25.8722 -25.7869 -25.6454 -25.5197 -25.3277 -25.2254 -25.1216 -24.7742 -24.0992 -24.0013 -22.4819 -21.3477 -21.2538 -20.1249 -19.9959 -18.6550 -18.4425 -18.1361 -18.1129 -17.8538 -17.5010 -17.3006 -16.6501 -15.9508 -15.7166 -15.5277 -15.3041 -15.1587 -15.0667 -15.0082 -14.9677 -14.6731 -14.3685 -14.1872 -14.0241 -13.9265 -13.9242 -13.8825 -13.7732 -13.6495 -13.6183 -13.5125 -13.4888 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3.7203 3.7772 3.8940 3.9519 4.0137 4.1284 4.1501 4.1979 4.2314 4.2590 4.3694 4.4590 4.5175 4.5555 4.6506 4.7228 4.7570 4.8496 4.9357 4.9880 5.0702 5.1746 5.2151 5.3268 5.4108 5.4137 5.4812 5.5446 5.5835 5.6568 5.6899 5.7727 5.7950 5.8462 5.9406 6.0442 6.0623 6.0745 6.1324 6.2397 6.2734 6.3176 6.3457 6.4870 6.5002 6.6057 6.6975 6.7062 6.7779 6.8430 6.8928 6.9973 7.0374 7.0635 7.1374 7.2062 7.2616 7.2785 7.3837 7.4411 7.5272 7.5315 7.6242 7.6393 7.7261 7.7970 7.8252 7.9011 7.9300 7.9677 8.0287 8.1287 8.1591 8.1931 8.2820 8.3602 8.4250 8.4665 8.5065 8.5404 8.5871 8.6345 8.6951 8.7116 8.7818 8.8242 8.8424 8.9360 8.9893 9.0467 9.1003 9.1141 9.1946 9.2600 9.3480 9.3583 9.4016 9.4395 9.5301 9.5699 9.6452 9.7139 9.8021 9.8257 9.8931 9.9021 10.0290 10.0493 10.1396 10.1972 10.3021 10.3266 10.3397 10.3629 10.5564 10.5761 10.6345 10.7223 10.7469 10.7795 10.9228 10.9561 10.9964 11.0247 11.1156 11.1821 11.2313 11.2991 11.4231 11.4373 11.5412 11.5965 11.6539 11.6873 11.7525 11.8051 11.8714 11.9068 11.9762 12.0543 12.1029 12.1424 12.1851 12.2973 12.3258 12.3716 12.4597 12.5166 12.5495 12.6138 12.7074 12.7224 12.7644 12.8370 12.8849 12.9686 13.0335 13.0863 13.1081 13.2399 13.2807 13.3459 13.3891 13.4087 13.4755 13.4955 13.5811 13.6321 13.7008 13.7442 13.8093 13.8997 13.9470 14.0077 14.0572 14.1018 14.1709 14.2124 14.2484 14.3569 14.4067 14.5324 14.5749 14.6154 14.6879 14.8587 14.8862 14.8947 14.9331 15.0302 15.0543 15.1189 15.1990 15.2516 15.3413 15.4130 15.4643 15.5472 15.5814 15.6360 15.6787 15.7820 15.8325 15.8666 15.8850 15.9335 16.0202 16.0822 16.1168 16.1755 16.2858 16.3991 16.4661 16.4987 16.5843 16.6136 16.6488 16.7408 16.7722 16.9169 16.9256 16.9457 17.0732 17.1351 17.2183 17.2316 17.3404 17.3526 17.5390 17.5414 17.6694 17.7327 17.7770 17.8785 17.9512 18.0200 18.0750 18.1388 18.1962 18.2443 18.3440 18.4562 18.5435 18.5647 18.5834 18.6918 18.7370 18.8117 18.8287 18.9006 18.9485 19.0442 19.1264 19.1563 19.3091 19.3467 19.3824 19.5624 19.5998 19.6932 19.7807 19.8005 19.8618 20.0187 20.0444 20.1496 20.2713 20.3445 20.4010 20.5380 20.6096 20.6467 20.7089 20.8203 20.8435 20.8944 20.9863 21.0446 21.0656 21.1906 21.2229 21.3023 21.3760 21.4835 21.5024 21.6299 21.7380 21.8105 21.8233 21.9365 22.0307 22.2028 22.2501 22.3970 22.4389 22.5495 22.6729 22.7526 22.8355 22.9186 22.9981 23.1547 23.1942 23.2397 23.2909 23.3845 23.4694 23.5600 23.6015 23.6420 23.7408 23.8064 23.8673 24.0281 24.1154 24.1262 24.3724 24.4266 24.4379 24.6028 24.6471 24.8005 24.8876 25.0784 25.1249 25.1820 25.2211 25.2793 25.3468 25.4769 25.5921 25.6612 25.6996 25.8442 25.9306 26.0072 26.0762 26.1447 26.1946 26.3505 26.3980 26.4972 26.5980 26.6775 26.7228 26.7417 26.8789 26.9948 27.2157 27.3074 27.3632 27.4169 27.5646 27.6516 27.8547 27.9180 27.9907 28.1703 28.2214 28.3419 28.4287 28.5004 28.5639 28.6157 28.7891 28.9967 29.0960 29.1417 29.2530 29.4154 29.5318 29.7012 29.8927 29.9067 30.0859 30.2162 30.2986 30.4446 30.4794 30.6512 30.7364 30.8988 30.9774 31.0678 31.2476 31.3735 31.4961 31.6075 31.6968 31.7870 31.9099 32.0783 32.1354 32.2102 32.3317 32.4225 32.5536 32.6736 32.7635 32.8722 33.0501 33.1603 33.1758 33.2632 33.4436 33.6159 33.7378 33.8845 34.0412 34.0977 34.1842 34.4979 34.6466 34.8501 34.9954 35.0504 35.1160 35.1761 35.3489 35.6214 35.6929 35.8367 36.0500 36.1282 36.1973 36.3845 36.5552 36.6207 36.6507 36.8671 37.0844 37.1549 37.3485 37.3914 37.6711 37.8012 37.8753 38.0791 38.2809 38.3239 38.5844 38.6550 38.7951 38.8766 39.0053 39.0906 39.5211 39.5922 39.6634 39.8262 39.9342 39.9994 40.2040 40.3952 40.4738 40.5818 40.6927 40.9691 41.0948 41.1757 41.3139 41.5981 41.6094 41.7332 41.7680 42.0688 42.1172 42.2187 42.3053 42.4167 42.6273 42.8061 42.8422 42.9235 43.0750 43.2582 43.2688 43.3674 43.6506 43.6607 43.7333 43.9211 43.9965 44.1015 44.3399 44.4019 44.4525 44.7730 44.9895 45.0818 45.1791 45.3297 45.3781 45.4859 45.5342 45.6660 45.8138 45.8322 45.9555 46.2169 46.3862 46.5116 46.6525 46.7135 46.9255 47.0723 47.3799 47.5094 47.6170 47.7105 48.0372 48.2101 48.3471 48.6326 48.7242 48.8184 48.9676 49.0761 49.2152 49.4175 49.5065 49.7580 49.8214 50.1003 50.1496 50.2596 50.3797 50.5518 50.7359 50.7951 50.9593 51.1523 51.2974 51.4291 51.4558 51.5489 51.6937 51.7021 52.0392 52.1210 52.1483 52.4735 52.4982 52.5459 52.7307 52.8286 52.9386 52.9797 53.1844 53.2922 53.4204 53.5440 53.5832 53.6469 53.7464 53.8669 53.9504 54.0349 54.1687 54.3575 54.4767 54.6977 54.7419 55.0216 55.0948 55.2520 55.5031 55.5212 55.6544 55.8058 56.0120 56.1552 56.2151 56.4297 56.6205 56.7317 56.7624 56.7972 56.8985 57.0695 57.1451 57.2246 57.3528 57.5041 57.7171 57.9358 58.0027 58.2744 58.3328 58.5704 58.6289 58.8378 58.8756 58.9077 59.0685 59.2818 59.4586 59.5375 59.7585 60.0751 60.0977 60.2295 60.3858 60.4619 60.6645 60.6805 60.7741 60.9355 61.0500 61.2213 61.3515 61.4952 61.5175 61.7980 62.0492 62.1574 62.3131 62.4751 62.6303 62.8755 63.0030 63.1034 63.2146 63.3623 63.5253 63.7029 63.7504 64.2933 64.4992 64.6324 64.8635 65.1556 65.1862 65.5322 65.6451 65.7561 65.9133 66.1641 66.3985 66.5440 66.8954 67.0262 67.1664 67.2090 67.4729 67.6144 67.6741 67.7646 67.8138 68.2076 68.3664 68.7598 69.1871 69.4462 69.5264 69.7011 70.0294 70.2531 70.5725 71.2666 71.6030 71.9208 72.1775 72.2879 72.4958 73.0867 73.1679 73.3300 73.7396 73.8087 73.9582 74.0433 74.1306 74.3561 74.5587 74.6466 74.8951 74.9596 75.1703 75.2869 75.3837 75.4554 75.5844 75.7241 75.8641 76.0109 76.0724 76.1921 76.6004 76.6289 76.8108 76.8623 76.9420 77.0819 77.2478 77.3752 77.3954 77.7523 78.0041 78.1828 78.3009 78.6207 78.7105 79.0784 79.3966 79.4797 80.0168 80.1354 80.5998 80.6441 81.0233 81.2516 81.4788 81.7065 81.7826 81.9488 82.4300 82.6683 82.8040 83.0173 83.1796 83.4713 83.9607 84.1633 84.3765 84.6478 84.6915 85.0156 85.1468 85.6106 85.6665 86.2453 86.5806 86.7608 86.9041 87.1286 87.2191 87.4268 87.7955 88.0734 88.2039 88.6645 89.0061 89.0882 89.3671 89.4615 89.6100 89.6682 89.7222 89.9731 90.2465 90.3471 90.4558 90.5581 90.7068 90.8184 90.9517 91.0201 91.3045 91.3471 91.5794 91.6731 91.7387 92.0491 92.2962 92.5040 92.5300 92.6687 93.0436 93.2640 93.5227 93.6440 94.5989 95.2728 95.5102 97.7082 97.7666 98.9643 100.9763 101.2686 103.1348 103.6640 103.9471 104.0172 104.2349 104.4135 105.4542 105.5243 106.0515 106.5222 107.1356 107.2535 107.6399 107.9494 108.0968 109.1762 486.4253 487.6874 487.9733 841.9419</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="55">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="55">C C C C C N C C C C C N C C C O C O N N C H H H C H H H C H H H C H H H Dy N O O O N O O O N O O O F F F F F F</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="55">0.452409 0.372775 0.058739 -0.097874 0.083536 -0.076203 0.322921 0.298891 0.021658 0.380506 0.487598 -0.300633 -0.129142 0.395263 0.855397 -1.036825 0.897703 -1.132434 -1.567860 -1.466142 1.081256 0.043450 -0.071751 -0.115893 1.115968 -0.086083 -0.071807 0.057421 1.015610 -0.037719 0.069294 -0.166120 1.034006 0.053885 -0.051380 -0.078087 3.210002 0.558475 -0.429362 -0.599739 -0.589675 0.527050 -0.437239 -0.516450 -0.509679 0.555256 -0.446473 -0.549353 -0.503058 -0.488706 -0.483271 -0.482914 -0.472920 -0.476276 -0.478002</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="55">C C C C C N C C C C C N C C C O C O N N C H H H C H H H C H H H C H H H Dy N O O O N O O O N O O O F F F F F F</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="55">0.118243 0.107475 0.046525 0.045513 0.014541 -0.025540 0.097875 0.097451 0.046991 0.009928 0.117084 -0.033597 0.048428 0.107520 -0.043026 -0.288198 -0.010144 -0.293170 -0.195075 -0.196998 0.248615 0.023370 0.008596 0.027626 0.257092 0.009351 0.023061 0.031633 0.248353 0.008631 0.023145 0.027057 0.254843 0.031195 0.023786 0.008157 1.575440 -0.364917 -0.030137 -0.167698 -0.169715 -0.356986 -0.031912 -0.163004 -0.165449 -0.368138 -0.042086 -0.160367 -0.163519 -0.061824 -0.059688 -0.073669 -0.075477 -0.075159 -0.072031</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="55">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="55">C C C C C N C C C C C N C C C O C O N N C H H H C H H H C H H H C H H H Dy N O O O N O O O N O O O F F F F F F</array>
                     <array dataType="xsd:double" dictRef="o:na" size="55">5.5476 5.6272 5.9413 6.0979 5.9165 7.0762 5.6771 5.7011 5.9783 5.6195 5.5124 7.3006 6.1291 5.6047 5.1446 9.0368 5.1023 9.1324 8.5679 8.4661 4.9187 0.9566 1.0718 1.1159 4.8840 1.0861 1.0718 0.9426 4.9844 1.0377 0.9307 1.1661 4.9660 0.9461 1.0514 1.0781 7.7900 6.4415 8.4294 8.5997 8.5897 6.4730 8.4372 8.5165 8.5097 6.4447 8.4465 8.5494 8.5031 9.4887 9.4833 9.4829 9.4729 9.4763 9.4780</array>
                     <array dataType="xsd:double" dictRef="o:za" size="55">6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 8.0000 6.0000 8.0000 7.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 11.0000 7.0000 8.0000 8.0000 8.0000 7.0000 8.0000 8.0000 8.0000 7.0000 8.0000 8.0000 8.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="55">0.4524 0.3728 0.0587 -0.0979 0.0835 -0.0762 0.3229 0.2989 0.0217 0.3805 0.4876 -0.3006 -0.1291 0.3953 0.8554 -1.0368 0.8977 -1.1324 -1.5679 -1.4661 1.0813 0.0434 -0.0718 -0.1159 1.1160 -0.0861 -0.0718 0.0574 1.0156 -0.0377 0.0693 -0.1661 1.0340 0.0539 -0.0514 -0.0781 3.2100 0.5585 -0.4294 -0.5997 -0.5897 0.5270 -0.4372 -0.5165 -0.5097 0.5553 -0.4465 -0.5494 -0.5031 -0.4887 -0.4833 -0.4829 -0.4729 -0.4763 -0.4780</array>
                     <array dataType="xsd:double" dictRef="o:va" size="55">3.8444 3.0126 4.4652 4.0696 4.8659 4.5477 3.8528 3.8265 4.5912 4.4044 3.8840 4.7457 4.1338 3.1128 3.2658 1.6677 3.0128 1.6490 5.6240 5.5769 3.5950 0.8162 1.0827 0.9159 3.5321 1.0908 0.8979 0.8710 3.6604 1.0523 0.8175 0.9455 3.5994 0.8707 0.9138 1.0995 -0.8946 4.0479 1.7981 1.4580 1.4642 4.1159 1.7941 1.1058 1.4147 4.0651 1.7769 1.3115 1.4015 1.0902 1.0831 0.9792 1.0216 1.0225 0.9531</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="55">3.8444 3.0126 4.4652 4.0696 4.8659 4.5477 3.8528 3.8265 4.5912 4.4044 3.8840 4.7457 4.1338 3.1128 3.2658 1.6677 3.0128 1.6490 5.6240 5.5769 3.5950 0.8162 1.0827 0.9159 3.5321 1.0908 0.8979 0.8710 3.6604 1.0523 0.8175 0.9455 3.5994 0.8707 0.9138 1.0995 -0.8946 4.0479 1.7981 1.4580 1.4642 4.1159 1.7941 1.1058 1.4147 4.0651 1.7769 1.3115 1.4015 1.0902 1.0831 0.9792 1.0216 1.0225 0.9531</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="55">0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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="118">1.4953 1.0224 -0.1285 0.2424 0.1080 0.2764 -0.1393 0.1141 0.3597 0.2761 1.0377 -0.1733 0.2485 0.2886 1.5729 0.1443 1.2606 -0.2325 -0.1238 0.3386 0.3354 -0.1690 1.7890 0.1530 0.6457 0.1665 0.1164 0.2870 2.1584 0.4373 -0.4316 -0.1175 1.1749 0.1102 0.3400 1.6272 -0.4659 0.2983 0.2674 1.2291 0.4038 0.2785 0.2660 0.2919 1.5023 1.1170 0.1886 0.3406 0.3341 0.2125 2.0129 -0.1744 -0.1965 -0.1169 1.4969 0.3779 0.2778 1.9065 -0.1076 1.0576 0.5871 0.1221 0.3085 0.2397 0.2821 1.4763 1.2547 0.1736 0.2433 -0.2257 -0.1092 1.4626 1.2270 0.1809 0.2130 -0.5206 1.2104 0.2599 0.2262 0.3933 1.1438 0.2261 0.2604 0.2377 1.2499 0.2171 0.2499 0.3767 1.1698 0.2106 0.2552 0.2247 0.7006 0.7874 0.7396 0.7751 0.7366 0.6752 0.7880 0.7115 0.7760 0.7068 0.7484 0.8002 -0.2217 -0.1747 0.1240 -0.1528 0.1251 1.6137 1.2918 1.2775 1.6306 1.2416 1.3023 1.5834 1.2853 1.2568</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="118">0 1 0 2 0 3 0 4 0 5 0 6 0 8 0 10 0 50 0 54 1 3 1 4 1 50 1 54 2 4 2 5 2 6 2 9 2 10 2 50 2 53 3 4 3 5 3 9 3 14 3 18 3 22 3 54 4 5 4 6 4 7 4 8 4 9 4 12 5 11 6 7 6 9 6 52 6 53 7 8 7 9 7 10 7 52 7 53 8 9 8 10 8 11 8 49 8 52 9 10 9 11 9 12 9 13 10 12 10 13 10 49 10 51 11 12 11 36 12 13 12 16 12 19 12 51 13 49 13 51 14 15 14 18 15 18 15 25 15 36 15 43 16 17 16 19 17 19 17 35 17 36 18 20 18 21 18 22 18 23 18 24 18 25 18 26 18 27 19 28 19 29 19 30 19 31 19 32 19 33 19 34 19 35 20 21 20 22 20 23 24 25 24 26 24 27 28 29 28 30 28 31 32 33 32 34 32 35 36 37 36 41 36 44 36 45 36 48 37 38 37 39 37 40 41 42 41 43 41 44 45 46 45 47 45 48</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.085248302</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-2535.864658680866</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-24.48085 23.29489 -1.18596 -146.46047 140.37235 -6.08813 -42.74097 41.46017 -1.28080</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">6.33342</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">16.09828</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">778.82</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-2535.86465868</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.32896874</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.03980169</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">-2535.49305571</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.04263423</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.32896874</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.37160297</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-2535.49305571</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2535.49211150</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">0.07341376</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01809477</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02177829</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.11328683</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-2535.49211150</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.11328683</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-2535.60539834</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.25926034</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
