<?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="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">7s4p1d 4s1p 7s4p1d 7s6p5d1f 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">3s2p1d 2s1p 3s2p1d 5s3p2d1f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="54">1 2 2 2 1 1 2 1 1 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 2 1 2 3 3 3 4 2 2 2 2 2 2 2 5</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">Nb</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Nb</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </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">Nb</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Nb</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="3.11999"
                        y3="0.699565"
                        z3="2.881356"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.453403"
                        y3="-0.267735"
                        z3="3.285651"/>
                  <atom elementType="H"
                        id="a3"
                        x3="2.988698"
                        y3="1.394974"
                        z3="3.71857"/>
                  <atom elementType="H"
                        id="a4"
                        x3="3.927847"
                        y3="1.06154"
                        z3="2.228961"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.838804"
                        y3="0.545589"
                        z3="2.105745"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.670773"
                        y3="1.038538"
                        z3="2.709559"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.819638"
                        y3="1.51418"
                        z3="3.678113"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.670243"
                        y3="0.930496"
                        z3="2.301293"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.711486"
                        y3="1.434302"
                        z3="3.264867"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.329551"
                        y3="2.20778"
                        z3="2.783454"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.248688"
                        y3="1.851806"
                        z3="4.166461"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.401356"
                        y3="0.631324"
                        z3="3.560843"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.45317"
                        y3="0.30052"
                        z3="0.864192"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.189618"
                        y3="-0.761662"
                        z3="1.401529"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.535936"
                        y3="-0.917975"
                        z3="1.077628"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.097994"
                        y3="-1.756528"
                        z3="1.496437"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.161589"
                        y3="-0.017224"
                        z3="0.216602"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-6.214706"
                        y3="-0.145213"
                        z3="-0.043193"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.429541"
                        y3="1.043523"
                        z3="-0.317823"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.908224"
                        y3="1.749887"
                        z3="-1.000123"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.084745"
                        y3="1.203977"
                        z3="0.002402"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.082412"
                        y3="-0.604905"
                        z3="0.428795"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.574926"
                        y3="-1.806545"
                        z3="0.948682"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.74482"
                        y3="-2.362188"
                        z3="0.439502"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.120652"
                        y3="-3.30105"
                        z3="0.852731"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.426612"
                        y3="-1.73481"
                        z3="-0.602812"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.34024"
                        y3="-2.177175"
                        z3="-1.005967"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.928357"
                        y3="-0.547644"
                        z3="-1.135831"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.449651"
                        y3="-0.056026"
                        z3="-1.960347"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.762599"
                        y3="0.017354"
                        z3="-0.623765"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.417091"
                        y3="3.081101"
                        z3="-1.674142"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.641061"
                        y3="-1.409286"
                        z3="-3.369319"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.606592"
                        y3="-1.532624"
                        z3="-3.863295"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.510531"
                        y3="-1.663614"
                        z3="-2.024301"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.361964"
                        y3="-2.02538"
                        z3="-1.441939"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.264572"
                        y3="-1.481767"
                        z3="-1.374531"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.122788"
                        y3="-1.93158"
                        z3="-0.383376"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-0.135495"
                        y3="-1.054044"
                        z3="-2.152272"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-0.262642"
                        y3="-0.88267"
                        z3="-3.559865"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.60773"
                        y3="-0.572143"
                        z3="-4.141468"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-1.501052"
                        y3="-1.027479"
                        z3="-4.131226"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.617274"
                        y3="-0.830042"
                        z3="-5.20072"/>
                  <atom elementType="N"
                        id="a43"
                        x3="-1.063665"
                        y3="0.428015"
                        z3="1.130928"/>
                  <atom elementType="N"
                        id="a44"
                        x3="1.870639"
                        y3="-0.042917"
                        z3="0.909181"/>
                  <atom elementType="N"
                        id="a45"
                        x3="0.382834"
                        y3="1.754498"
                        z3="-1.183273"/>
                  <atom elementType="Nb"
                        id="a46"
                        x3="0.282065"
                        y3="0.12822"
                        z3="-0.532124"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.538735"
                        y3="3.358619"
                        z3="-2.15582"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.605688"
                        y3="3.81222"
                        z3="-0.866451"/>
                  <atom elementType="H"
                        id="a49"
                        x3="1.209835"
                        y3="3.214887"
                        z3="-2.433011"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.492985"
                        y3="2.012837"
                        z3="-0.431253"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.689086"
                        y3="-1.47596"
                        z3="2.060228"/>
                  <atom elementType="H"
                        id="a52"
                        x3="3.021124"
                        y3="-2.305797"
                        z3="1.746931"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.357113"
                        y3="0.945537"
                        z3="-1.034616"/>
                  <atom elementType="F"
                        id="a54"
                        x3="1.241746"
                        y3="-1.669307"
                        z3="-1.617776"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a43" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a51" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a52" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a30 a53" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a45" order="S"/>
                  <bond atomRefs2="a31 a49" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a46" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
               </bondArray>
               <formula concise="C24H25FN3Nb">
                  <atomArray count="24 25 1 3 1" elementType="C H F N Nb"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">442.1816831999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,9,26,17,24,28,15,19,23,30,14,21,6,5,8,22,13,44,43;32,34,41,36,39,38,54;31,45;46/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19);(2,3)(4,5);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3;2.1;/rA:54nCHHHC3C3HC3CHHHC3C3C3HC3HC3HC3C3C3C3HC3HC3HC3CC3HC3HCHCC3HC3HNNN2NbHHHHHHHF/rB:s1;s1;s1;s1;s5;s6;s6;s8;s9;s9;s9;;s13;s14;s15;s15;s17;s17;s19;s13s19;;s22;s23;s24;s24;s26;s26;s28;s22s28;;;s32;s32;s34;s34;s36;s36;s38;s39;s32s39;s41;s8s13;s5s22;s31;s36s38s43s44s45;s31;s31;s31;s21;s14;s23;s30;s38;/rC:3.12,.6996,2.8814;3.4534,-.2677,3.2857;2.9887,1.395,3.7186;3.9278,1.0615,2.229;1.8388,.5456,2.1057;.6708,1.0385,2.7096;.8196,1.5142,3.6781;-.6702,.9305,2.3013;-1.7115,1.4343,3.2649;-2.3296,2.2078,2.7835;-1.2487,1.8518,4.1665;-2.4014,.6313,3.5608;-2.4532,.3005,.8642;-3.1896,-.7617,1.4015;-4.5359,-.918,1.0776;-5.098,-1.7565,1.4964;-5.1616,-.0172,.2166;-6.2147,-.1452,-.0432;-4.4295,1.0435,-.3178;-4.9082,1.7499,-1.0001;-3.0847,1.204,.0024;3.0824,-.6049,.4288;3.5749,-1.8065,.9487;4.7448,-2.3622,.4395;5.1207,-3.3011,.8527;5.4266,-1.7348,-.6028;6.3402,-2.1772,-1.006;4.9284,-.5476,-1.1358;5.4497,-.056,-1.9603;3.7626,.0174,-.6238;.4171,3.0811,-1.6741;-2.6411,-1.4093,-3.3693;-3.6066,-1.5326,-3.8633;-2.5105,-1.6636,-2.0243;-3.362,-2.0254,-1.4419;-1.2646,-1.4818,-1.3745;-1.1228,-1.9316,-.3834;-.1355,-1.054,-2.1523;-.2626,-.8827,-3.5599;.6077,-.5721,-4.1415;-1.5011,-1.0275,-4.1312;-1.6173,-.83,-5.2007;-1.0637,.428,1.1309;1.8706,-.0429,.9092;.3828,1.7545,-1.1833;.2821,.1282,-.5321;-.5387,3.3586,-2.1558;.6057,3.8122,-.8665;1.2098,3.2149,-2.433;-2.493,2.0128,-.4313;-2.6891,-1.476,2.0602;3.0211,-2.3058,1.7469;3.3571,.9455,-1.0346;1.2417,-1.6693,-1.6178;/R:/0/N:1,9,31,26,17,24,28,15,19,32,41,23,30,14,21,34,39,6,5,8,22,13,36,38,54,45,44,43,46/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(19,20)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2</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>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1736</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">reaction-8-nebtsh_reoptTS</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">212</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">548</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2929.1537363442 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.439e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.042 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">0.033 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.078 sec</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">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>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</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">1736</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">reaction-8-nebtsh_reoptTS</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">212</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">548</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2929.2335987323 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">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">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.454e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.048 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">0.285 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.593 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <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="11">PBE0 D3BJ def2-SVP def2/J TightSCF defgrid3 RIJCOSX OptTS VeryTightOpt Freq pal8</array>
                     <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">inhess read</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">inhessname "reaction-8_nebtsh_freq.hess"</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">recalc_hess 10</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 200</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">3700</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.120177"
                              y3="0.700426"
                              z3="2.87788"/>
                        <atom elementType="H"
                              id="a2"
                              x3="3.4619"
                              y3="-0.271416"
                              z3="3.263967"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.987909"
                              y3="1.381579"
                              z3="3.726555"/>
                        <atom elementType="H"
                              id="a4"
                              x3="3.92311"
                              y3="1.078082"
                              z3="2.228042"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.838013"
                              y3="0.549881"
                              z3="2.103675"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.671238"
                              y3="1.04783"
                              z3="2.70573"/>
                        <atom elementType="H"
                              id="a7"
                              x3="0.820847"
                              y3="1.526381"
                              z3="3.672718"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.669924"
                              y3="0.939676"
                              z3="2.297648"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.711013"
                              y3="1.444345"
                              z3="3.260994"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.346726"
                              y3="2.198275"
                              z3="2.771931"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.24695"
                              y3="1.885236"
                              z3="4.150745"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.384028"
                              y3="0.635101"
                              z3="3.578456"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.452903"
                              y3="0.300482"
                              z3="0.864815"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-3.185292"
                              y3="-0.759489"
                              z3="1.41189"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-4.531584"
                              y3="-0.922605"
                              z3="1.091137"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-5.090488"
                              y3="-1.759359"
                              z3="1.517681"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-5.161207"
                              y3="-0.030892"
                              z3="0.22367"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-6.214334"
                              y3="-0.164192"
                              z3="-0.033404"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-4.433106"
                              y3="1.027571"
                              z3="-0.320711"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.914842"
                              y3="1.726708"
                              z3="-1.008268"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-3.0884"
                              y3="1.194699"
                              z3="-0.003795"/>
                        <atom elementType="C"
                              id="a22"
                              x3="3.079314"
                              y3="-0.606644"
                              z3="0.42943"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.555259"
                              y3="-1.82174"
                              z3="0.932979"/>
                        <atom elementType="C"
                              id="a24"
                              x3="4.724181"
                              y3="-2.38018"
                              z3="0.424369"/>
                        <atom elementType="H"
                              id="a25"
                              x3="5.086774"
                              y3="-3.330211"
                              z3="0.823763"/>
                        <atom elementType="C"
                              id="a26"
                              x3="5.421984"
                              y3="-1.740921"
                              z3="-0.600021"/>
                        <atom elementType="H"
                              id="a27"
                              x3="6.33495"
                              y3="-2.185194"
                              z3="-1.002602"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.940628"
                              y3="-0.539376"
                              z3="-1.116234"/>
                        <atom elementType="H"
                              id="a29"
                              x3="5.474755"
                              y3="-0.038086"
                              z3="-1.926647"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.775181"
                              y3="0.027545"
                              z3="-0.605562"/>
                        <atom elementType="C"
                              id="a31"
                              x3="0.420949"
                              y3="3.086203"
                              z3="-1.674971"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-2.640126"
                              y3="-1.409709"
                              z3="-3.369035"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.605812"
                              y3="-1.534701"
                              z3="-3.862273"/>
                        <atom elementType="C"
                              id="a34"
                              x3="-2.508096"
                              y3="-1.663528"
                              z3="-2.024058"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.358482"
                              y3="-2.02632"
                              z3="-1.440784"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-1.261828"
                              y3="-1.479541"
                              z3="-1.375559"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.118515"
                              y3="-1.928941"
                              z3="-0.384412"/>
                        <atom elementType="C"
                              id="a38"
                              x3="-0.133928"
                              y3="-1.049845"
                              z3="-2.154113"/>
                        <atom elementType="C"
                              id="a39"
                              x3="-0.262715"
                              y3="-0.879046"
                              z3="-3.561654"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.606802"
                              y3="-0.567764"
                              z3="-4.144105"/>
                        <atom elementType="C"
                              id="a41"
                              x3="-1.50129"
                              y3="-1.026303"
                              z3="-4.131939"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.618528"
                              y3="-0.829846"
                              z3="-5.201484"/>
                        <atom elementType="N"
                              id="a43"
                              x3="-1.063542"
                              y3="0.434439"
                              z3="1.128545"/>
                        <atom elementType="N"
                              id="a44"
                              x3="1.868106"
                              y3="-0.041795"
                              z3="0.908698"/>
                        <atom elementType="N"
                              id="a45"
                              x3="0.385178"
                              y3="1.759388"
                              z3="-1.184751"/>
                        <atom elementType="Nb"
                              id="a46"
                              x3="0.282413"
                              y3="0.133005"
                              z3="-0.534025"/>
                        <atom elementType="H"
                              id="a47"
                              x3="-0.53197"
                              y3="3.362792"
                              z3="-2.162883"/>
                        <atom elementType="H"
                              id="a48"
                              x3="0.603375"
                              y3="3.817333"
                              z3="-0.865863"/>
                        <atom elementType="H"
                              id="a49"
                              x3="1.218556"
                              y3="3.221077"
                              z3="-2.428543"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.499671"
                              y3="2.001637"
                              z3="-0.445122"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-2.681662"
                              y3="-1.46696"
                              z3="2.075574"/>
                        <atom elementType="H"
                              id="a52"
                              x3="2.989086"
                              y3="-2.328988"
                              z3="1.71747"/>
                        <atom elementType="H"
                              id="a53"
                              x3="3.381961"
                              y3="0.966305"
                              z3="-1.004054"/>
                        <atom elementType="F"
                              id="a54"
                              x3="1.244317"
                              y3="-1.6624"
                              z3="-1.621488"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a44" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a43" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a13 a43" order="S"/>
                        <bond atomRefs2="a13 a21" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a51" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a50" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a44" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a52" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a30 a53" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a31 a45" order="S"/>
                        <bond atomRefs2="a31 a49" order="S"/>
                        <bond atomRefs2="a31 a47" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a41" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a46" order="S"/>
                        <bond atomRefs2="a38 a54" order="S"/>
                        <bond atomRefs2="a38 a46" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a43 a46" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C24H25FN3Nb">
                        <atomArray count="24 25 1 3 1" elementType="C H F N Nb"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,9,26,17,24,28,15,19,23,30,14,21,6,5,8,22,13,44,43;32,34,41,36,39,38,54;31,45;46/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19);(2,3)(4,5);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3;2.1;/rA:54nCHHHC3C3HC3CHHHC3C3C3HC3HC3HC3C3C3C3HC3HC3HC3CC3HC3HCHCC3HC3HNNN2NbHHHHHHHF/rB:s1;s1;s1;s1;s5;s6;s6;s8;s9;s9;s9;;s13;s14;s15;s15;s17;s17;s19;s13s19;;s22;s23;s24;s24;s26;s26;s28;s22s28;;;s32;s32;s34;s34;s36;s36;s38;s39;s32s39;s41;s8s13;s5s22;s31;s36s38s43s44s45;s31;s31;s31;s21;s14;s23;s30;s38;/rC:3.1202,.7004,2.8779;3.4619,-.2714,3.264;2.9879,1.3816,3.7266;3.9231,1.0781,2.228;1.838,.5499,2.1037;.6712,1.0478,2.7057;.8208,1.5264,3.6727;-.6699,.9397,2.2976;-1.711,1.4443,3.261;-2.3467,2.1983,2.7719;-1.247,1.8852,4.1507;-2.384,.6351,3.5785;-2.4529,.3005,.8648;-3.1853,-.7595,1.4119;-4.5316,-.9226,1.0911;-5.0905,-1.7594,1.5177;-5.1612,-.0309,.2237;-6.2143,-.1642,-.0334;-4.4331,1.0276,-.3207;-4.9148,1.7267,-1.0083;-3.0884,1.1947,-.0038;3.0793,-.6066,.4294;3.5553,-1.8217,.933;4.7242,-2.3802,.4244;5.0868,-3.3302,.8238;5.422,-1.7409,-.6;6.335,-2.1852,-1.0026;4.9406,-.5394,-1.1162;5.4748,-.0381,-1.9266;3.7752,.0275,-.6056;.4209,3.0862,-1.675;-2.6401,-1.4097,-3.369;-3.6058,-1.5347,-3.8623;-2.5081,-1.6635,-2.0241;-3.3585,-2.0263,-1.4408;-1.2618,-1.4795,-1.3756;-1.1185,-1.9289,-.3844;-.1339,-1.0498,-2.1541;-.2627,-.879,-3.5617;.6068,-.5678,-4.1441;-1.5013,-1.0263,-4.1319;-1.6185,-.8298,-5.2015;-1.0635,.4344,1.1285;1.8681,-.0418,.9087;.3852,1.7594,-1.1848;.2824,.133,-.534;-.532,3.3628,-2.1629;.6034,3.8173,-.8659;1.2186,3.2211,-2.4285;-2.4997,2.0016,-.4451;-2.6817,-1.467,2.0756;2.9891,-2.329,1.7175;3.382,.9663,-1.0041;1.2443,-1.6624,-1.6215;/R:/0/N:1,9,31,26,17,24,28,15,19,32,41,23,30,14,21,34,39,6,5,8,22,13,36,38,54,45,44,43,46/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(19,20)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.120266"
                              y3="0.703327"
                              z3="2.874417"/>
                        <atom elementType="H"
                              id="a2"
                              x3="3.470472"
                              y3="-0.271075"
                              z3="3.246153"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.986622"
                              y3="1.373149"
                              z3="3.731828"/>
                        <atom elementType="H"
                              id="a4"
                              x3="3.918205"
                              y3="1.094573"
                              z3="2.226242"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.837198"
                              y3="0.553257"
                              z3="2.101965"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.671287"
                              y3="1.055102"
                              z3="2.702408"/>
                        <atom elementType="H"
                              id="a7"
                              x3="0.82149"
                              y3="1.536637"
                              z3="3.667811"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.670066"
                              y3="0.94644"
                              z3="2.294763"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.710944"
                              y3="1.450923"
                              z3="3.258494"/>
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                        <scalar units="unit:dalton">442.1816831999999</scalar>
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               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a28 a29" order="S"/>
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                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
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                     <formula concise="C24H25FN3Nb">
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                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="0.707247"
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                              y3="1.140045"
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                     <formula concise="C24H25FN3Nb">
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     <formula concise="C24H25FN3Nb">
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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               </module>
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                        <bond atomRefs2="a44 a46" order="S"/>
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                     <formula concise="C24H25FN3Nb">
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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               </module>
               <module cmlx:templateRef="geometry">
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               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a30 a53" order="S"/>
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                        <bond atomRefs2="a31 a45" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
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                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a41" order="S"/>
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                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
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                        <bond atomRefs2="a36 a46" order="S"/>
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                        <bond atomRefs2="a43 a46" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
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                     <formula concise="C24H25FN3Nb">
                        <atomArray count="24 25 1 3 1" elementType="C H F N Nb"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a28 a29" order="S"/>
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                        <bond atomRefs2="a32 a41" order="S"/>
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                        <bond atomRefs2="a36 a46" order="S"/>
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                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
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                     <formula concise="C24H25FN3Nb">
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                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="0.713812"
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                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
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                     <formula concise="C24H25FN3Nb">
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                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                     <formula convention="iupac:inchi"
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                     <formula concise="C24H25FN3Nb">
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="3.09925"
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                        <bond atomRefs2="a28 a29" order="S"/>
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                        <bond atomRefs2="a36 a38" order="S"/>
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                        <bond atomRefs2="a43 a46" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
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                     <formula concise="C24H25FN3Nb">
                        <atomArray count="24 25 1 3 1" elementType="C H F N Nb"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
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                     <formula concise="C24H25FN3Nb">
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                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              z3="3.634725"/>
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                              y3="1.496726"
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                        <bond atomRefs2="a26 a28" order="S"/>
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                        <bond atomRefs2="a28 a29" order="S"/>
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                        <bond atomRefs2="a31 a45" order="S"/>
                        <bond atomRefs2="a31 a47" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a41" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
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                        <bond atomRefs2="a36 a46" order="S"/>
                        <bond atomRefs2="a38 a54" order="S"/>
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                        <bond atomRefs2="a38 a39" order="S"/>
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                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a43 a46" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C24H25FN3Nb">
                        <atomArray count="24 25 1 3 1" elementType="C H F N Nb"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                        <scalar units="unit:dalton">442.1816831999999</scalar>
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                     <formula convention="iupac:inchi"
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
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               </module>
               <module cmlx:templateRef="geometry">
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                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,9,26,17,24,28,15,19,23,30,14,21,6,5,8,22,13,44,43;32,34,41,36,39,38,54;31,45;46/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19);(2,3)(4,5);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3;2.1;/rA:54nCHHHC3C3HC3CHHHC3C3C3HC3HC3HC3C3C3C3HC3HC3HC3CC3HC3HCHCC3HC3HNNN2NbHHHHHHHF/rB:s1;s1;s1;s1;s5;s6;s6;s8;s9;s9;s9;;s13;s14;s15;s15;s17;s17;s19;s13s19;;s22;s23;s24;s24;s26;s26;s28;s22s28;;;s32;s32;s34;s34;s36;s36;s38;s39;s32s39;s41;s8s13;s5s22;s31;s36s38s43s44s45;s31;s31;s31;s21;s14;s23;s30;s38;/rC:3.1304,.7151,2.8491;3.5163,-.2693,3.1527;2.993,1.3303,3.7459;3.9055,1.1677,2.2124;1.8425,.5711,2.0851;.6832,1.0958,2.6785;.8396,1.5926,3.6352;-.6606,.9866,2.2774;-1.6951,1.4967,3.2456;-2.4251,2.1377,2.7297;-1.2257,2.0616,4.0595;-2.2671,.6657,3.6846;-2.4499,.3009,.8743;-3.1605,-.7452,1.4739;-4.5077,-.9411,1.1755;-5.0496,-1.7668,1.6435;-5.1599,-.0958,.279;-6.214,-.2543,.0409;-4.4531,.9485,-.3188;-4.9522,1.6106,-1.0302;-3.1077,1.1475,-.0254;3.0678,-.6249,.426;3.4724,-1.8923,.857;4.6341,-2.466,.3478;4.9399,-3.4587,.6867;5.3973,-1.7861,-.6011;6.3047,-2.2414,-1.0039;4.9885,-.529,-1.0431;5.5745,.0055,-1.7945;3.8283,.0505,-.5348;.4342,3.102,-1.6694;-2.6476,-1.3924,-3.3698;-3.6153,-1.5182,-3.8589;-2.5074,-1.653,-2.0269;-3.3533,-2.0217,-1.4407;-1.2581,-1.4676,-1.3849;-1.1077,-1.9226,-.3972;-.1353,-1.0295,-2.1669;-.2729,-.8522,-3.5728;.5929,-.5373,-4.1588;-1.514,-1.0013,-4.1368;-1.6372,-.8014,-5.205;-1.0607,.466,1.1174;1.8614,-.0448,.9022;.3981,1.773,-1.187;.2835,.1452,-.5418;.136,3.157,-2.7324;-.2478,3.7606,-1.0995;1.4473,3.5377,-1.5884;-2.5359,1.942,-.5094;-2.6395,-1.4173,2.1604;2.8561,-2.4266,1.5838;3.4884,1.0302,-.88;1.2454,-1.6408,-1.6454;/R:/0/N:1,9,31,26,17,24,28,15,19,32,41,23,30,14,21,34,39,6,5,8,22,13,36,38,54,45,44,43,46/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(19,20)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="3.130414"
                              y3="0.715168"
                              z3="2.849057"/>
                        <atom elementType="H"
                              id="a2"
                              x3="3.516253"
                              y3="-0.269251"
                              z3="3.15277"/>
                        <atom elementType="H"
                              id="a3"
                              x3="2.993066"
                              y3="1.330486"
                              z3="3.745755"/>
                        <atom elementType="H"
                              id="a4"
                              x3="3.905522"
                              y3="1.167613"
                              z3="2.212336"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.842457"
                              y3="0.571091"
                              z3="2.085046"/>
                        <atom elementType="C"
                              id="a6"
                              x3="0.683208"
                              y3="1.095859"
                              z3="2.67844"/>
                        <atom elementType="H"
                              id="a7"
                              x3="0.839632"
                              y3="1.592671"
                              z3="3.635116"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.660586"
                              y3="0.986601"
                              z3="2.277396"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.695099"
                              y3="1.496671"
                              z3="3.245537"/>
                        <atom elementType="H"
                              id="a10"
                              x3="-2.425153"
                              y3="2.137628"
                              z3="2.729692"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.225751"
                              y3="2.061658"
                              z3="4.059478"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-2.267067"
                              y3="0.665734"
                              z3="3.684671"/>
                        <atom elementType="C"
                              id="a13"
                              x3="-2.449951"
                              y3="0.300896"
                              z3="0.874315"/>
                        <atom elementType="C"
                              id="a14"
                              x3="-3.160479"
                              y3="-0.745214"
                              z3="1.473901"/>
                        <atom elementType="C"
                              id="a15"
                              x3="-4.507685"
                              y3="-0.941156"
                              z3="1.175515"/>
                        <atom elementType="H"
                              id="a16"
                              x3="-5.049503"
                              y3="-1.766879"
                              z3="1.643516"/>
                        <atom elementType="C"
                              id="a17"
                              x3="-5.159917"
                              y3="-0.095881"
                              z3="0.279001"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-6.213995"
                              y3="-0.254504"
                              z3="0.04088"/>
                        <atom elementType="C"
                              id="a19"
                              x3="-4.453132"
                              y3="0.948426"
                              z3="-0.318875"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.952207"
                              y3="1.610452"
                              z3="-1.030311"/>
                        <atom elementType="C"
                              id="a21"
                              x3="-3.107755"
                              y3="1.14741"
                              z3="-0.025442"/>
                        <atom elementType="C"
                              id="a22"
                              x3="3.06774"
                              y3="-0.624952"
                              z3="0.425948"/>
                        <atom elementType="C"
                              id="a23"
                              x3="3.472443"
                              y3="-1.892241"
                              z3="0.857107"/>
                        <atom elementType="C"
                              id="a24"
                              x3="4.634134"
                              y3="-2.466021"
                              z3="0.347872"/>
                        <atom elementType="H"
                              id="a25"
                              x3="4.93993"
                              y3="-3.458695"
                              z3="0.68687"/>
                        <atom elementType="C"
                              id="a26"
                              x3="5.397234"
                              y3="-1.786135"
                              z3="-0.601085"/>
                        <atom elementType="H"
                              id="a27"
                              x3="6.304669"
                              y3="-2.24153"
                              z3="-1.003842"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.98842"
                              y3="-0.529155"
                              z3="-1.043195"/>
                        <atom elementType="H"
                              id="a29"
                              x3="5.574411"
                              y3="0.005312"
                              z3="-1.794645"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.828204"
                              y3="0.050357"
                              z3="-0.534912"/>
                        <atom elementType="C"
                              id="a31"
                              x3="0.434302"
                              y3="3.102109"
                              z3="-1.669254"/>
                        <atom elementType="C"
                              id="a32"
                              x3="-2.647671"
                              y3="-1.392415"
                              z3="-3.369829"/>
                        <atom elementType="H"
                              id="a33"
                              x3="-3.615358"
                              y3="-1.518186"
                              z3="-3.858857"/>
                        <atom elementType="C"
                              id="a34"
                              x3="-2.507454"
                              y3="-1.652992"
                              z3="-2.026908"/>
                        <atom elementType="H"
                              id="a35"
                              x3="-3.353339"
                              y3="-2.02168"
                              z3="-1.440687"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-1.258136"
                              y3="-1.467606"
                              z3="-1.38496"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.107718"
                              y3="-1.922556"
                              z3="-0.397253"/>
                        <atom elementType="C"
                              id="a38"
                              x3="-0.13532"
                              y3="-1.029441"
                              z3="-2.166905"/>
                        <atom elementType="C"
                              id="a39"
                              x3="-0.272923"
                              y3="-0.852172"
                              z3="-3.572865"/>
                        <atom elementType="H"
                              id="a40"
                              x3="0.592872"
                              y3="-0.537265"
                              z3="-4.158794"/>
                        <atom elementType="C"
                              id="a41"
                              x3="-1.514089"
                              y3="-1.001253"
                              z3="-4.13684"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.637318"
                              y3="-0.801359"
                              z3="-5.205023"/>
                        <atom elementType="N"
                              id="a43"
                              x3="-1.060658"
                              y3="0.465982"
                              z3="1.11733"/>
                        <atom elementType="N"
                              id="a44"
                              x3="1.861403"
                              y3="-0.044815"
                              z3="0.902182"/>
                        <atom elementType="N"
                              id="a45"
                              x3="0.398084"
                              y3="1.772987"
                              z3="-1.187023"/>
                        <atom elementType="Nb"
                              id="a46"
                              x3="0.283504"
                              y3="0.145244"
                              z3="-0.541808"/>
                        <atom elementType="H"
                              id="a47"
                              x3="0.136212"
                              y3="3.157245"
                              z3="-2.732263"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-0.24776"
                              y3="3.760606"
                              z3="-1.099358"/>
                        <atom elementType="H"
                              id="a49"
                              x3="1.44746"
                              y3="3.537691"
                              z3="-1.588078"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-2.53596"
                              y3="1.94195"
                              z3="-0.509489"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-2.639426"
                              y3="-1.417293"
                              z3="2.160463"/>
                        <atom elementType="H"
                              id="a52"
                              x3="2.856135"
                              y3="-2.426499"
                              z3="1.58395"/>
                        <atom elementType="H"
                              id="a53"
                              x3="3.488317"
                              y3="1.030055"
                              z3="-0.880192"/>
                        <atom elementType="F"
                              id="a54"
                              x3="1.245389"
                              y3="-1.640756"
                              z3="-1.645448"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a44" order="S"/>
                        <bond atomRefs2="a6 a7" order="S"/>
                        <bond atomRefs2="a6 a8" order="S"/>
                        <bond atomRefs2="a8 a43" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a10" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a13 a43" order="S"/>
                        <bond atomRefs2="a13 a21" order="S"/>
                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a51" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a17 a18" order="S"/>
                        <bond atomRefs2="a17 a19" order="S"/>
                        <bond atomRefs2="a19 a21" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a50" order="S"/>
                        <bond atomRefs2="a22 a30" order="S"/>
                        <bond atomRefs2="a22 a23" order="S"/>
                        <bond atomRefs2="a22 a44" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a52" order="S"/>
                        <bond atomRefs2="a24 a25" order="S"/>
                        <bond atomRefs2="a24 a26" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a30 a53" order="S"/>
                        <bond atomRefs2="a31 a49" order="S"/>
                        <bond atomRefs2="a31 a45" order="S"/>
                        <bond atomRefs2="a31 a47" order="S"/>
                        <bond atomRefs2="a31 a48" order="S"/>
                        <bond atomRefs2="a32 a33" order="S"/>
                        <bond atomRefs2="a32 a34" order="S"/>
                        <bond atomRefs2="a32 a41" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a46" order="S"/>
                        <bond atomRefs2="a38 a54" order="S"/>
                        <bond atomRefs2="a38 a46" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                        <bond atomRefs2="a39 a41" order="S"/>
                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a43 a46" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                     </bondArray>
                     <formula concise="C24H25FN3Nb">
                        <atomArray count="24 25 1 3 1" elementType="C H F N Nb"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">442.1816831999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C17H17N2.C6H5F.CH3N.Nb/c1-14(18-16-9-5-3-6-10-16)13-15(2)19-17-11-7-4-8-12-17;7-6-4-2-1-3-5-6;1-2;/h3-13H,1-2H3;1-5H;1H3;/q-2;;;+2/rC24H25FN3Nb/c1-19-18-20(2)28(22-14-8-5-9-15-22)29(26-3,23-16-10-11-17-24(23,29)25)27(19)21-12-6-4-7-13-21/h4-18,23H,1-3H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,9,26,17,24,28,15,19,23,30,14,21,6,5,8,22,13,44,43;32,34,41,36,39,38,54;31,45;46/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19);(2,3)(4,5);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3;2.1;/rA:54nCHHHC3C3HC3CHHHC3C3C3HC3HC3HC3C3C3C3HC3HC3HC3CC3HC3HCHCC3HC3HNNN2NbHHHHHHHF/rB:s1;s1;s1;s1;s5;s6;s6;s8;s9;s9;s9;;s13;s14;s15;s15;s17;s17;s19;s13s19;;s22;s23;s24;s24;s26;s26;s28;s22s28;;;s32;s32;s34;s34;s36;s36;s38;s39;s32s39;s41;s8s13;s5s22;s31;s36s38s43s44s45;s31;s31;s31;s21;s14;s23;s30;s38;/rC:3.1304,.7152,2.8491;3.5163,-.2693,3.1528;2.9931,1.3305,3.7458;3.9055,1.1676,2.2123;1.8425,.5711,2.085;.6832,1.0959,2.6784;.8396,1.5927,3.6351;-.6606,.9866,2.2774;-1.6951,1.4967,3.2455;-2.4252,2.1376,2.7297;-1.2258,2.0617,4.0595;-2.2671,.6657,3.6847;-2.45,.3009,.8743;-3.1605,-.7452,1.4739;-4.5077,-.9412,1.1755;-5.0495,-1.7669,1.6435;-5.1599,-.0959,.279;-6.214,-.2545,.0409;-4.4531,.9484,-.3189;-4.9522,1.6105,-1.0303;-3.1078,1.1474,-.0254;3.0677,-.625,.4259;3.4724,-1.8922,.8571;4.6341,-2.466,.3479;4.9399,-3.4587,.6869;5.3972,-1.7861,-.6011;6.3047,-2.2415,-1.0038;4.9884,-.5292,-1.0432;5.5744,.0053,-1.7946;3.8282,.0504,-.5349;.4343,3.1021,-1.6693;-2.6477,-1.3924,-3.3698;-3.6154,-1.5182,-3.8589;-2.5075,-1.653,-2.0269;-3.3533,-2.0217,-1.4407;-1.2581,-1.4676,-1.385;-1.1077,-1.9226,-.3973;-.1353,-1.0294,-2.1669;-.2729,-.8522,-3.5729;.5929,-.5373,-4.1588;-1.5141,-1.0013,-4.1368;-1.6373,-.8014,-5.205;-1.0607,.466,1.1173;1.8614,-.0448,.9022;.3981,1.773,-1.187;.2835,.1452,-.5418;.1362,3.1572,-2.7323;-.2478,3.7606,-1.0994;1.4475,3.5377,-1.5881;-2.536,1.942,-.5095;-2.6394,-1.4173,2.1605;2.8561,-2.4265,1.5839;3.4883,1.0301,-.8802;1.2454,-1.6408,-1.6454;/R:/0/N:1,9,31,26,17,24,28,15,19,32,41,23,30,14,21,34,39,6,5,8,22,13,36,38,54,45,44,43,46/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(19,20)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553108974109</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553193589676</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553252459962</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553292745170</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553332279379</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553361846583</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553376019339</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553392598138</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553400866282</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553412114296</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553420396618</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553429712030</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553438455600</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553448961793</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553456775567</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553469308503</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553475820426</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553488835065</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553496922235</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553508368348</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553517750301</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553528079529</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553537371036</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553548116189</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553555336088</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553567553299</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553572159075</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553583708369</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553589167529</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553597533489</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553603370960</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553609220918</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553613791260</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553618578142</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553620212957</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553625710890</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553621068630</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553627759888</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553622730058</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553624450827</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553624502961</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553621979615</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553624615132</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553621532895</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553624903320</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553625899501</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553618936507</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553624924428</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553622664812</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553624084314</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553624540818</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553625113580</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553624221991</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553625858325</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553622722889</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553627988240</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553624811360</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553624868115</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="54">C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="54">-0.061142 0.050593 0.038067 0.050574 0.095940 -0.159067 0.032526 0.095107 -0.060902 0.052586 0.036440 0.049315 0.029818 -0.047126 -0.030578 0.034482 -0.044186 0.033289 -0.021717 0.035810 -0.015501 0.025554 -0.031430 -0.025042 0.035080 -0.036229 0.034084 -0.022373 0.035716 -0.019843 -0.000971 -0.081244 0.028669 0.010892 0.036497 -0.081682 0.079569 0.088245 -0.033302 0.045167 -0.020589 0.032914 -0.062507 -0.075782 -0.111409 -0.146394 0.029803 0.029211 0.029374 0.051950 0.035618 0.036735 0.054272 -0.164882</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F</array>
                     <array dataType="xsd:double" dictRef="o:na" size="54">5.9738 0.9340 0.9531 0.9258 5.9546 6.0796 1.0078 5.9717 5.9489 0.9317 0.9569 0.9407 5.9754 6.0045 6.0303 0.9801 6.0126 0.9804 6.0164 0.9798 5.9581 5.9578 5.9902 6.0233 0.9794 6.0052 0.9790 6.0167 0.9795 5.9920 5.9414 6.0550 0.9925 5.9512 0.9770 6.1410 0.9157 5.9993 6.0218 0.9723 6.0242 0.9831 7.4231 7.4570 7.4336 12.1858 0.9546 0.9552 0.9575 0.9707 0.9899 0.9886 0.9584 9.3117</array>
                     <array dataType="xsd:double" dictRef="o:za" size="54">6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 7.0000 7.0000 7.0000 13.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 9.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="54">0.0262 0.0660 0.0469 0.0742 0.0454 -0.0796 -0.0078 0.0283 0.0511 0.0683 0.0431 0.0593 0.0246 -0.0045 -0.0303 0.0199 -0.0126 0.0196 -0.0164 0.0202 0.0419 0.0422 0.0098 -0.0233 0.0206 -0.0052 0.0210 -0.0167 0.0205 0.0080 0.0586 -0.0550 0.0075 0.0488 0.0230 -0.1410 0.0843 0.0007 -0.0218 0.0277 -0.0242 0.0169 -0.4231 -0.4570 -0.4336 0.8142 0.0454 0.0448 0.0425 0.0293 0.0101 0.0114 0.0416 -0.3117</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">3.9053 0.9976 0.9930 0.9914 4.0549 3.8237 1.0064 4.0722 3.8944 0.9953 0.9925 1.0040 3.9988 3.8508 3.8430 0.9811 3.8206 0.9816 3.8354 0.9817 3.8699 3.9727 3.8749 3.8490 0.9814 3.8287 0.9817 3.8396 0.9819 3.8770 3.9504 3.8613 0.9829 3.9306 0.9896 3.7591 0.9905 3.7777 3.9585 0.9867 3.8741 0.9806 3.0972 3.0803 3.3348 5.6220 0.9735 0.9733 0.9752 0.9994 0.9913 0.9911 0.9966 1.0617</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">3.9053 0.9976 0.9930 0.9914 4.0549 3.8237 1.0064 4.0722 3.8944 0.9953 0.9925 1.0040 3.9988 3.8508 3.8430 0.9811 3.8206 0.9816 3.8354 0.9817 3.8699 3.9727 3.8749 3.8490 0.9814 3.8287 0.9817 3.8396 0.9819 3.8770 3.9504 3.8613 0.9829 3.9306 0.9896 3.7591 0.9905 3.7777 3.9585 0.9867 3.8741 0.9806 3.0972 3.0803 3.3348 5.6220 0.9735 0.9733 0.9752 0.9994 0.9913 0.9911 0.9966 1.0617</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="54">0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 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="59">0.9367 0.9531 0.9351 1.0762 1.3764 1.3913 0.9299 1.3669 1.0776 1.4069 0.9318 0.9527 0.9332 1.3921 1.4114 0.9446 1.3701 0.9812 0.9801 1.3851 0.9879 1.3771 0.9789 1.3742 0.9706 1.3942 1.4068 0.9398 1.3825 0.9833 0.9793 1.3848 0.9866 1.3916 0.9796 1.3681 0.9681 1.0178 0.9552 0.9565 0.9580 0.9853 1.5453 1.2280 0.9716 1.2776 0.8802 1.0464 0.4492 1.2551 0.8150 0.5480 0.9802 1.5645 0.9773 0.6031 0.6031 2.1704 0.4234</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="59">0 1 0 2 0 3 0 4 4 5 4 43 5 6 5 7 7 8 7 42 8 9 8 10 8 11 12 13 12 20 12 42 13 14 13 50 14 15 14 16 16 17 16 18 18 19 18 20 20 49 21 22 21 29 21 43 22 23 22 51 23 24 23 25 25 26 25 27 27 28 27 29 29 52 30 44 30 46 30 47 30 48 31 32 31 33 31 40 33 34 33 35 35 36 35 37 35 45 37 38 37 45 37 53 38 39 38 40 40 41 42 45 43 45 44 45 45 53</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="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="54">0.026221 0.066018 0.046942 0.074222 0.045359 -0.079613 -0.007756 0.028274 0.051103 0.068333 0.043097 0.059335 0.024567 -0.004492 -0.030347 0.019870 -0.012596 0.019566 -0.016388 0.020211 0.041854 0.042218 0.009785 -0.023257 0.020611 -0.005232 0.020991 -0.016658 0.020545 0.007997 0.058557 -0.054971 0.007476 0.048828 0.023025 -0.140995 0.084322 0.000734 -0.021824 0.027706 -0.024244 0.016855 -0.423075 -0.456987 -0.433615 0.814195 0.045358 0.044805 0.042473 0.029290 0.010056 0.011365 0.041586 -0.311703</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="154">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="154">17.27 30.23 35.04 47.48 51.76 58.22 63.89 65.35 73.65 78.27 106.15 121.79 127.33 137.02 148.95 159.92 161.93 181.69 218.54 220.35 232.43 268.16 278.76 284.62 302.28 316.11 328.79 351.29 381.85 387.81 423.80 424.05 425.76 455.92 487.07 502.64 507.88 533.48 554.59 557.66 576.87 594.07 625.87 629.22 633.40 633.48 661.43 672.37 682.99 706.73 722.86 723.59 734.18 760.58 780.48 790.54 791.14 824.50 858.91 859.11 873.57 880.12 943.40 948.26 968.42 973.38 975.44 988.72 995.40 999.61 999.87 1004.60 1018.11 1019.58 1021.37 1023.72 1028.44 1034.05 1040.20 1043.60 1047.04 1057.69 1058.90 1095.88 1098.50 1098.71 1099.06 1100.98 1165.55 1166.92 1168.22 1174.65 1178.88 1179.74 1236.27 1288.49 1291.17 1310.47 1315.93 1318.47 1330.20 1382.35 1387.05 1388.56 1390.83 1391.29 1405.22 1422.76 1434.35 1443.46 1445.50 1449.67 1450.89 1452.06 1454.81 1481.22 1489.71 1489.96 1502.22 1531.80 1533.93 1588.57 1601.62 1626.95 1661.67 1662.75 1665.45 1683.84 1686.77 2997.00 3071.67 3072.71 3079.31 3080.88 3151.38 3155.75 3157.52 3192.51 3194.21 3197.36 3198.89 3201.83 3206.86 3207.11 3207.88 3214.95 3215.16 3221.28 3223.04 3224.27 3230.30 3230.48 3230.78 3235.52</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="154">0.000762 0.000329 0.000602 0.000313 0.000641 0.001176 0.000835 0.000180 0.000203 0.000224 0.002146 0.001943 0.001999 0.000514 0.000065 0.000182 0.000499 0.002176 0.000621 0.000363 0.001028 0.000887 0.000249 0.000499 0.000785 0.000299 0.002328 0.000381 0.007759 0.010605 0.000035 0.000008 0.000593 0.000045 0.000125 0.000301 0.001975 0.002177 0.000163 0.000192 0.000159 0.001788 0.005630 0.000330 0.002110 0.001102 0.001776 0.000264 0.000797 0.000139 0.001295 0.004496 0.000313 0.005356 0.001941 0.000570 0.000427 0.000890 0.000006 0.000066 0.001622 0.000123 0.000340 0.000290 0.000934 0.000044 0.000858 0.000410 0.000063 0.000024 0.000144 0.003307 0.000132 0.000339 0.000019 0.000047 0.000224 0.000459 0.000230 0.000986 0.000133 0.000486 0.000245 0.000716 0.000389 0.000350 0.000484 0.000574 0.000052 0.000007 0.000000 0.000138 0.000018 0.000020 0.001373 0.000088 0.001124 0.000782 0.000073 0.000006 0.000527 0.001288 0.008556 0.000432 0.000043 0.000003 0.001512 0.000081 0.007640 0.001701 0.001108 0.000233 0.000668 0.001066 0.002609 0.000175 0.000087 0.000340 0.023119 0.014057 0.001116 0.001348 0.016634 0.012473 0.000710 0.001577 0.000160 0.000573 0.000561 0.002102 0.000118 0.000126 0.000368 0.000345 0.000152 0.000022 0.000025 0.000206 0.000126 0.000184 0.000074 0.000064 0.000015 0.000073 0.000008 0.000134 0.000089 0.000164 0.000125 0.000099 0.000209 0.000210 0.000142 0.000132</array>
                  <matrix cols="3"
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:1,9,26,17,24,28,15,19,23,30,14,21,6,5,8,22,13,44,43;32,34,41,36,39,38,54;31,45;46/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19);(2,3)(4,5);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3;2.1;/rA:54nCHHHC3C3HC3CHHHC3C3C3HC3HC3HC3C3C3C3HC3HC3HC3CC3HC3HCHCC3HC3HNNN2NbHHHHHHHF/rB:s1;s1;s1;s1;s5;s6;s6;s8;s9;s9;s9;;s13;s14;s15;s15;s17;s17;s19;s13s19;;s22;s23;s24;s24;s26;s26;s28;s22s28;;;s32;s32;s34;s34;s36;s36;s38;s39;s32s39;s41;s8s13;s5s22;s31;s36s38s43s44s45;s31;s31;s31;s21;s14;s23;s30;s38;/rC:3.1304,.715,2.8492;3.5164,-.2695,3.1524;2.993,1.3299,3.7461;3.9054,1.1678,2.2126;1.8425,.571,2.0851;.6832,1.0958,2.6785;.8396,1.5926,3.6352;-.6606,.9866,2.2774;-1.6951,1.4967,3.2456;-2.4251,2.1378,2.7297;-1.2257,2.0616,4.0596;-2.2671,.6658,3.6846;-2.4499,.301,.8743;-3.1605,-.7451,1.4739;-4.5077,-.941,1.1755;-5.0495,-1.7667,1.6435;-5.1599,-.0957,.279;-6.214,-.2543,.0409;-4.4531,.9486,-.3189;-4.9521,1.6106,-1.0303;-3.1077,1.1475,-.0254;3.0678,-.6249,.426;3.4722,-1.8924,.8567;4.6339,-2.4661,.3475;4.9395,-3.459,.6861;5.3973,-1.786,-.6011;6.3047,-2.2413,-1.0039;4.9887,-.5288,-1.0429;5.5748,.0059,-1.794;3.8284,.0507,-.5345;.434,3.102,-1.6696;-2.6476,-1.3926,-3.3698;-3.6153,-1.5184,-3.8588;-2.5074,-1.653,-2.0268;-3.3533,-2.0217,-1.4406;-1.2581,-1.4676,-1.3849;-1.1077,-1.9225,-.3971;-.1353,-1.0295,-2.1668;-.2728,-.8524,-3.5728;.593,-.5375,-4.1587;-1.514,-1.0015,-4.1368;-1.6372,-.8017,-5.205;-1.0606,.466,1.1174;1.8614,-.0448,.9022;.3981,1.773,-1.1871;.2835,.1453,-.5418;.1355,3.1569,-2.7325;-.2477,3.7606,-1.0995;1.4472,3.5376,-1.589;-2.5359,1.942,-.5095;-2.6395,-1.4172,2.1605;2.8557,-2.4268,1.5833;3.4887,1.0305,-.8795;1.2454,-1.6408,-1.6453;/R:/0/N:1,9,31,26,17,24,28,15,19,32,41,23,30,14,21,34,39,6,5,8,22,13,36,38,54,45,44,43,46/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(19,20)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2</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">-1248.47573477</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2929.15373634</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4177.62947112</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7543.57077623</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3365.94130511</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2446.88358321</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1198.40784844</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.04177867</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">105.999996578700</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">105.999996578700</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">211.999993157399</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-126.557981835595</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.195699268057</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.753681103653</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077374200</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077365602</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077361821</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077356318</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077351327</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077342180</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077340297</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077332962</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077333517</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077329315</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077329304</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">467.39</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1248.09210772</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1248.09116351</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">0.04410124</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01702741</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02105513</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08218378</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1248.09116351</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08218378</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1248.17334729</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.38007310</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077329051</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077329089</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077328377</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077329785</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077328060</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077331541</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077329076</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077332398</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077331406</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077333090</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">467.39</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1248.09126765</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1248.09032344</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">0.04628187</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01702745</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02105513</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08436445</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077333435</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077333980</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077333532</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077335019</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077333179</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077337119</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077334662</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077338460</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077337926</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077339894</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">467.39</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1248.09135964</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1248.09041543</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">0.04587131</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01702761</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02105513</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08395406</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077340081</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077340830</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077340945</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077341960</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077340465</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077344493</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077338423</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077345824</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077339577</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077342746</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">467.39</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1248.09138567</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1248.09044146</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">0.04583982</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01702778</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02105513</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08392274</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077342166</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077338805</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077344754</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077341417</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077342550</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077344326</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077336888</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077343280</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077342698</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077341738</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">467.39</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1248.09138645</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1248.09044225</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">0.04583569</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01702776</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02105513</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08391859</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077341493</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077342011</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077341152</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077342677</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077339998</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077341534</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077341727</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="548">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="548">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="548"
                            units="nonsi:electronvolt">-673.1931 -391.9880 -391.9484 -390.3736 -280.2860 -280.2575 -279.5840 -279.5811 -279.5756 -278.8559 -278.7200 -278.6843 -278.6797 -278.6712 -278.6673 -278.6463 -278.6276 -278.6252 -278.6035 -278.5939 -278.5799 -278.5384 -278.3662 -278.3196 -278.2612 -278.2456 -278.1611 -277.9134 -63.9479 -38.7633 -38.0985 -38.0651 -31.1251 -26.2951 -25.9872 -23.7759 -23.6239 -23.2911 -22.4696 -22.0343 -21.2070 -20.8016 -20.7851 -20.4519 -20.2645 -20.1759 -20.1018 -19.3946 -17.4647 -17.0763 -16.9991 -16.9396 -16.6931 -16.4833 -16.3334 -15.8607 -15.3372 -14.6384 -14.2540 -13.9552 -13.7420 -13.6132 -13.1888 -13.1332 -12.9576 -12.9266 -12.6994 -12.3959 -12.2227 -12.1651 -11.9926 -11.9598 -11.8364 -11.8030 -11.7808 -11.6709 -11.6036 -11.5830 -11.5469 -11.2614 -11.0147 -10.8133 -10.6876 -10.5914 -10.5601 -10.2844 -10.1612 -10.1362 -10.0202 -9.9367 -9.7244 -9.6282 -9.4941 -9.3318 -9.1168 -8.7236 -7.4976 -7.3489 -7.2953 -7.2368 -7.0485 -6.9037 -6.7335 -6.4609 -5.9802 -4.5155 -1.3537 -0.6545 -0.3308 -0.2022 -0.1355 -0.0212 0.1072 0.8188 1.0712 1.2780 1.3375 1.5353 1.8276 1.8777 2.0901 2.2607 2.3691 2.4869 2.5629 2.7077 2.7942 3.0377 3.2436 3.3831 3.4032 3.6305 3.7908 3.8310 3.9358 4.0921 4.1882 4.2640 4.3373 4.4438 4.5150 4.6531 4.6819 4.8154 4.8759 4.9894 5.1458 5.4303 5.5063 5.8127 6.2009 6.2355 6.4254 6.8454 6.9058 7.3146 7.3657 7.5755 7.8518 8.0421 8.0872 8.1544 8.3775 8.4881 8.7974 8.9317 9.0673 9.1761 9.2164 9.3112 9.5229 9.6021 9.7402 9.9936 10.2276 10.5107 10.7046 11.0078 11.3016 11.3526 11.4275 11.7383 11.9105 11.9229 12.0921 12.2602 12.3636 12.4785 12.7252 12.8178 12.9295 13.0303 13.1165 13.2878 13.4004 13.4273 13.5930 13.6948 13.7767 13.9184 14.0130 14.0921 14.3171 14.3424 14.4517 14.6282 14.8350 14.8664 15.0234 15.1402 15.6428 15.7145 15.8709 16.0015 16.1371 16.2002 16.3152 16.3416 16.7279 16.8487 17.0177 17.1266 17.2432 17.2880 17.4068 17.5745 17.7503 17.8907 17.9721 18.0138 18.1038 18.1333 18.2779 18.3709 18.4841 18.5844 18.6384 18.7588 18.7850 18.8965 18.9954 19.1217 19.1763 19.2183 19.2994 19.4434 19.5541 19.5706 19.6491 19.8227 19.8467 19.9988 20.2033 20.3413 20.4166 20.5579 20.7658 20.8477 20.9227 20.9831 21.0824 21.1673 21.3871 21.5224 21.5605 21.8091 21.9149 22.0491 22.1946 22.4245 22.4684 22.6554 22.7339 22.9908 23.2853 23.4100 23.7526 23.9582 24.0721 24.1721 24.2232 24.5920 24.7687 24.9643 25.3004 25.6363 25.7289 26.1283 26.3503 27.0185 27.3504 27.5913 28.0104 28.4640 28.8922 29.1954 29.4351 29.6399 29.9393 30.0778 30.5121 30.7654 31.0573 31.1571 31.9488 32.1627 32.2719 32.5470 32.7494 32.8434 33.1790 33.5446 33.7530 33.9874 34.0636 34.1264 34.2736 34.3796 34.5283 34.7706 34.9994 35.0882 35.1354 35.2301 35.3502 35.4298 35.6388 35.7196 36.1285 36.4031 36.5549 36.6662 37.3838 37.4325 37.5751 38.0335 38.4714 39.0887 39.3011 39.5485 39.8154 40.1200 40.9155 40.9902 41.2288 41.6238 41.8267 42.1302 42.3105 42.3730 42.4368 42.7935 42.9439 43.6967 44.2099 44.3931 44.7145 45.2425 45.3226 45.8842 46.0076 46.0382 46.1049 46.2224 46.3334 46.5966 46.9340 47.1145 47.2769 47.5940 47.6559 47.7534 47.8519 48.0786 48.1412 48.1772 48.2381 48.3629 48.3892 48.5496 48.5790 48.7736 48.8643 48.9595 49.0450 49.1777 49.1932 49.2936 49.4034 49.4961 49.6026 49.8180 49.8958 50.0506 50.1891 50.1959 50.3566 50.5614 50.7301 50.9840 51.3616 51.4633 51.8451 51.9397 52.1936 52.4738 52.7082 52.8615 52.9039 53.1769 53.3522 53.4778 53.5406 53.9002 53.9529 54.1982 54.3036 54.5122 54.5765 54.7089 54.8684 54.9944 55.2274 55.4035 55.6572 55.8147 56.1346 56.2234 56.4679 57.0686 57.4161 57.5337 57.6600 58.2954 58.5315 58.5883 58.9241 59.1129 59.2983 59.6730 59.8751 60.0115 60.0682 60.3521 60.6379 60.7787 60.9457 61.1137 61.2479 61.4042 61.8155 61.9243 62.1651 62.4536 62.5504 62.7910 62.9833 63.1625 63.3026 63.4110 63.6973 64.0203 64.0643 64.2154 64.2222 64.3544 64.5891 64.6781 64.8602 65.0523 65.3364 65.9089 66.1271 66.5125 67.0719 67.4619 67.7079 67.8946 69.2066 69.2997 69.5861 69.8030 70.0901 70.5049 71.1706 71.2777 71.7319 71.8335 71.9576 72.1858 72.3847 72.4287 72.7579 72.9059 73.5692 74.2545 74.5816 74.7030 74.7599 74.7967 74.9533 75.1448 75.3377 75.4717 75.5061 76.0761 76.5537 77.2097 77.3044 77.7241 78.3873 78.5347 78.6217 79.2001 79.2743 79.4793 79.7662 79.8522 80.5023 80.9428 80.9945 81.4570 81.6646 81.8985 82.0345 82.1581 84.3849 84.6544 84.8650 85.6647 85.8545 85.8819 86.6563 86.9178 87.2145 87.4120 88.0111 88.2561 89.3547 89.4220 90.8052 91.0656 94.0467 95.9033 100.0252 100.1597 100.5041 1002.2172</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="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="54">0.049967 0.062317 0.044675 0.067682 0.036156 -0.076678 -0.007430 0.033685 0.036024 0.070753 0.045410 0.063958 0.027624 -0.005578 -0.031076 0.019870 -0.013367 0.019631 -0.018169 0.020674 0.040194 0.025942 0.019341 -0.020430 0.020829 -0.005871 0.021179 -0.016218 0.020437 0.014486 0.060430 -0.056146 0.007395 0.049870 0.023285 -0.143275 0.084376 0.001102 -0.023248 0.028110 -0.024226 0.016766 -0.422588 -0.458708 -0.430815 0.815978 0.048376 0.039889 0.040664 0.032004 0.009988 0.010998 0.035384 -0.311624</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="54">C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="54">-0.060906 0.051099 0.037248 0.051428 0.096828 -0.158153 0.032575 0.095616 -0.061007 0.050511 0.037397 0.050472 0.028548 -0.047204 -0.030503 0.034448 -0.044788 0.033245 -0.022027 0.035966 -0.015055 0.025516 -0.029858 -0.024283 0.035324 -0.035956 0.034144 -0.023199 0.035668 -0.021577 -0.000550 -0.081753 0.028581 0.011084 0.036837 -0.082820 0.079737 0.087826 -0.033259 0.045389 -0.020837 0.032862 -0.060824 -0.076941 -0.110420 -0.147641 0.030850 0.027625 0.028407 0.052610 0.035343 0.037916 0.051736 -0.163275</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="54">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="54">C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F</array>
                     <array dataType="xsd:double" dictRef="o:na" size="54">5.9500 0.9377 0.9553 0.9323 5.9638 6.0767 1.0074 5.9663 5.9640 0.9292 0.9546 0.9360 5.9724 6.0056 6.0311 0.9801 6.0134 0.9804 6.0182 0.9793 5.9598 5.9741 5.9807 6.0204 0.9792 6.0059 0.9788 6.0162 0.9796 5.9855 5.9396 6.0561 0.9926 5.9501 0.9767 6.1433 0.9156 5.9989 6.0232 0.9719 6.0242 0.9832 7.4226 7.4587 7.4308 12.1840 0.9516 0.9601 0.9593 0.9680 0.9900 0.9890 0.9646 9.3116</array>
                     <array dataType="xsd:double" dictRef="o:za" size="54">6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 7.0000 7.0000 7.0000 13.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 9.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="54">0.0500 0.0623 0.0447 0.0677 0.0362 -0.0767 -0.0074 0.0337 0.0360 0.0708 0.0454 0.0640 0.0276 -0.0056 -0.0311 0.0199 -0.0134 0.0196 -0.0182 0.0207 0.0402 0.0259 0.0193 -0.0204 0.0208 -0.0059 0.0212 -0.0162 0.0204 0.0145 0.0604 -0.0561 0.0074 0.0499 0.0233 -0.1433 0.0844 0.0011 -0.0232 0.0281 -0.0242 0.0168 -0.4226 -0.4587 -0.4308 0.8160 0.0484 0.0399 0.0407 0.0320 0.0100 0.0110 0.0354 -0.3116</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">3.8948 1.0007 0.9928 0.9956 4.0656 3.8234 1.0064 4.0653 3.9008 0.9946 0.9927 0.9994 3.9898 3.8531 3.8450 0.9811 3.8199 0.9816 3.8373 0.9818 3.8687 3.9928 3.8726 3.8445 0.9815 3.8286 0.9817 3.8360 0.9818 3.8726 3.9506 3.8615 0.9829 3.9324 0.9888 3.7587 0.9899 3.7720 3.9582 0.9867 3.8730 0.9806 3.1005 3.0729 3.3383 5.6208 0.9731 0.9739 0.9744 0.9982 0.9912 0.9911 0.9958 1.0614</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">3.8948 1.0007 0.9928 0.9956 4.0656 3.8234 1.0064 4.0653 3.9008 0.9946 0.9927 0.9994 3.9898 3.8531 3.8450 0.9811 3.8199 0.9816 3.8373 0.9818 3.8687 3.9928 3.8726 3.8445 0.9815 3.8286 0.9817 3.8360 0.9818 3.8726 3.9506 3.8615 0.9829 3.9324 0.9888 3.7587 0.9899 3.7720 3.9582 0.9867 3.8730 0.9806 3.1005 3.0729 3.3383 5.6208 0.9731 0.9739 0.9744 0.9982 0.9912 0.9911 0.9958 1.0614</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="54">0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -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="59">0.9338 0.9529 0.9318 1.0774 1.3778 1.3911 0.9299 1.3650 1.0766 1.4090 0.9339 0.9530 0.9352 1.3902 1.4083 0.9466 1.3709 0.9824 0.9801 1.3867 0.9879 1.3747 0.9793 1.3764 0.9714 1.4032 1.4097 0.9331 1.3773 0.9819 0.9791 1.3867 0.9864 1.3907 0.9795 1.3665 0.9719 1.0204 0.9564 0.9555 0.9556 0.9854 1.5451 1.2272 0.9718 1.2793 0.8799 1.0422 0.4509 1.2541 0.8122 0.5500 0.9808 1.5650 0.9773 0.6003 0.6070 2.1750 0.4217</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="59">0 1 0 2 0 3 0 4 4 5 4 43 5 6 5 7 7 8 7 42 8 9 8 10 8 11 12 13 12 20 12 42 13 14 13 50 14 15 14 16 16 17 16 18 18 19 18 20 20 49 21 22 21 29 21 43 22 23 22 51 23 24 23 25 25 26 25 27 27 28 27 29 29 52 30 44 30 46 30 47 30 48 31 32 31 33 31 40 33 34 33 35 35 36 35 37 35 45 37 38 37 45 37 53 38 39 38 40 40 41 42 45 43 45 44 45 45 53</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.077341511</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553624805103</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-16.08133 16.14456 0.06323 -7.32788 7.87055 0.54267 31.01280 -29.76381 1.24899</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.36325</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.46512</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">467.39</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1248.55362481</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.43393348</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02547214</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">-1248.09138664</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02830468</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.43393348</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.46223816</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1248.09138664</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1248.09044243</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">0.04583567</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01702777</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02105513</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08391857</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
