<?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>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="3.140435"
                        y3="0.476738"
                        z3="2.897238"/>
                  <atom elementType="H"
                        id="a2"
                        x3="3.535427"
                        y3="-0.529498"
                        z3="3.101318"/>
                  <atom elementType="H"
                        id="a3"
                        x3="3.003663"
                        y3="1.001037"
                        z3="3.850064"/>
                  <atom elementType="H"
                        id="a4"
                        x3="3.908531"
                        y3="0.995305"
                        z3="2.303856"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.849964"
                        y3="0.396965"
                        z3="2.128367"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.691467"
                        y3="0.867397"
                        z3="2.767363"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.849635"
                        y3="1.278084"
                        z3="3.763749"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.652862"
                        y3="0.800139"
                        z3="2.358673"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.683884"
                        y3="1.233879"
                        z3="3.367078"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.4049"
                        y3="1.927107"
                        z3="2.909275"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.210492"
                        y3="1.718245"
                        z3="4.229167"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.267115"
                        y3="0.373899"
                        z3="3.728617"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.449337"
                        y3="0.252587"
                        z3="0.905188"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.171206"
                        y3="-0.834071"
                        z3="1.412106"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.520461"
                        y3="-0.988831"
                        z3="1.099222"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.070957"
                        y3="-1.846522"
                        z3="1.493809"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.163762"
                        y3="-0.061603"
                        z3="0.280662"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-6.219477"
                        y3="-0.187579"
                        z3="0.03062"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.445871"
                        y3="1.023339"
                        z3="-0.224288"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.938006"
                        y3="1.750379"
                        z3="-0.874453"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.098311"
                        y3="1.181407"
                        z3="0.083758"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.072813"
                        y3="-0.637008"
                        z3="0.359652"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.48794"
                        y3="-1.938604"
                        z3="0.65837"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.646948"
                        y3="-2.45195"
                        z3="0.082934"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.960457"
                        y3="-3.472059"
                        z3="0.317288"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.397256"
                        y3="-1.676392"
                        z3="-0.800676"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.302358"
                        y3="-2.084395"
                        z3="-1.256074"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.97858"
                        y3="-0.383657"
                        z3="-1.110646"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.554532"
                        y3="0.226636"
                        z3="-1.810349"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.820608"
                        y3="0.135463"
                        z3="-0.536022"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.459666"
                        y3="3.188074"
                        z3="-1.468013"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.651498"
                        y3="-1.134937"
                        z3="-3.459294"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.617285"
                        y3="-1.208546"
                        z3="-3.962579"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.530136"
                        y3="-1.476862"
                        z3="-2.132985"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.389624"
                        y3="-1.86021"
                        z3="-1.576724"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.282944"
                        y3="-1.359713"
                        z3="-1.470301"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.150663"
                        y3="-1.881346"
                        z3="-0.513799"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-0.144398"
                        y3="-0.900599"
                        z3="-2.21691"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-0.262609"
                        y3="-0.642467"
                        z3="-3.611954"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.616117"
                        y3="-0.315621"
                        z3="-4.171471"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-1.501542"
                        y3="-0.72865"
                        z3="-4.193622"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.609798"
                        y3="-0.465167"
                        z3="-5.24956"/>
                  <atom elementType="N"
                        id="a43"
                        x3="-1.058118"
                        y3="0.381148"
                        z3="1.159678"/>
                  <atom elementType="N"
                        id="a44"
                        x3="1.865884"
                        y3="-0.11506"
                        z3="0.897645"/>
                  <atom elementType="N"
                        id="a45"
                        x3="0.405782"
                        y3="1.834528"
                        z3="-1.061574"/>
                  <atom elementType="Nb"
                        id="a46"
                        x3="0.281556"
                        y3="0.169561"
                        z3="-0.521929"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.192225"
                        y3="3.827341"
                        z3="-0.843554"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.484247"
                        y3="3.596715"
                        z3="-1.390045"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.136055"
                        y3="3.310189"
                        z3="-2.517835"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.517894"
                        y3="2.008872"
                        z3="-0.329561"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.657564"
                        y3="-1.569122"
                        z3="2.036928"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.88091"
                        y3="-2.546663"
                        z3="1.333048"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.472015"
                        y3="1.142457"
                        z3="-0.778725"/>
                  <atom elementType="F"
                        id="a54"
                        x3="1.218316"
                        y3="-1.56776"
                        z3="-1.714515"/>
               </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 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a30" 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 a28" order="S"/>
                  <bond atomRefs2="a26 a27" 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 a49" order="S"/>
                  <bond atomRefs2="a31 a45" 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 a46" order="S"/>
                  <bond atomRefs2="a38 a54" 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:3.1404,.4767,2.8972;3.5354,-.5295,3.1013;3.0037,1.001,3.8501;3.9085,.9953,2.3039;1.85,.397,2.1284;.6915,.8674,2.7674;.8496,1.2781,3.7637;-.6529,.8001,2.3587;-1.6839,1.2339,3.3671;-2.4049,1.9271,2.9093;-1.2105,1.7182,4.2292;-2.2671,.3739,3.7286;-2.4493,.2526,.9052;-3.1712,-.8341,1.4121;-4.5205,-.9888,1.0992;-5.071,-1.8465,1.4938;-5.1638,-.0616,.2807;-6.2195,-.1876,.0306;-4.4459,1.0233,-.2243;-4.938,1.7504,-.8745;-3.0983,1.1814,.0838;3.0728,-.637,.3597;3.4879,-1.9386,.6584;4.6469,-2.452,.0829;4.9605,-3.4721,.3173;5.3973,-1.6764,-.8007;6.3024,-2.0844,-1.2561;4.9786,-.3837,-1.1106;5.5545,.2266,-1.8103;3.8206,.1355,-.536;.4597,3.1881,-1.468;-2.6515,-1.1349,-3.4593;-3.6173,-1.2085,-3.9626;-2.5301,-1.4769,-2.133;-3.3896,-1.8602,-1.5767;-1.2829,-1.3597,-1.4703;-1.1507,-1.8813,-.5138;-.1444,-.9006,-2.2169;-.2626,-.6425,-3.612;.6161,-.3156,-4.1715;-1.5015,-.7287,-4.1936;-1.6098,-.4652,-5.2496;-1.0581,.3811,1.1597;1.8659,-.1151,.8976;.4058,1.8345,-1.0616;.2816,.1696,-.5219;-.1922,3.8273,-.8436;1.4842,3.5967,-1.39;.1361,3.3102,-2.5178;-2.5179,2.0089,-.3296;-2.6576,-1.5691,2.0369;2.8809,-2.5467,1.333;3.472,1.1425,-.7787;1.2183,-1.5678,-1.7145;/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_dhs_freq</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">2929.7567604645 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">2.452e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.051 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">0.026 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.080 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="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="162">0.00 0.00 0.00 0.00 0.00 0.00 -262.65 17.10 30.00 34.80 46.52 47.25 51.54 57.39 63.01 65.35 74.15 77.97 105.90 121.83 127.60 136.22 148.34 160.37 161.85 181.69 218.63 220.48 232.04 267.82 278.35 285.76 302.54 316.51 329.42 351.34 382.17 387.68 423.61 423.89 426.45 455.85 486.88 502.65 508.02 533.10 554.28 557.71 576.70 592.90 625.70 629.25 633.46 633.71 660.82 672.43 683.09 706.82 722.48 723.18 733.87 760.10 780.29 790.19 790.68 824.04 858.38 858.54 873.42 880.11 942.92 947.74 968.28 973.32 975.34 988.88 995.22 999.23 999.53 1003.97 1018.06 1019.55 1021.27 1023.74 1028.01 1034.13 1040.42 1043.68 1046.87 1057.79 1058.92 1096.15 1097.47 1098.81 1099.02 1100.13 1165.55 1166.93 1168.27 1174.08 1179.02 1179.81 1236.41 1287.65 1291.04 1310.63 1316.09 1318.42 1329.85 1382.37 1388.29 1388.68 1390.74 1391.14 1404.94 1422.66 1434.59 1443.73 1445.39 1447.81 1451.02 1451.50 1454.84 1481.06 1489.56 1489.89 1502.87 1531.84 1533.86 1588.15 1601.30 1627.52 1661.59 1662.48 1665.19 1683.88 1686.58 2995.45 3071.52 3072.56 3074.91 3082.46 3154.13 3155.41 3157.23 3192.60 3194.59 3197.37 3199.03 3201.99 3207.02 3207.29 3208.07 3215.20 3215.56 3221.54 3223.48 3224.42 3230.16 3230.47 3231.03 3235.56</array>
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                  <atom elementType="H"
                        id="a4"
                        x3="3.908531"
                        y3="0.995305"
                        z3="2.303856"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.849964"
                        y3="0.396965"
                        z3="2.128367"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.691467"
                        y3="0.867397"
                        z3="2.767363"/>
                  <atom elementType="H"
                        id="a7"
                        x3="0.849635"
                        y3="1.278084"
                        z3="3.763749"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.652862"
                        y3="0.800139"
                        z3="2.358673"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.683884"
                        y3="1.233879"
                        z3="3.367078"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.4049"
                        y3="1.927107"
                        z3="2.909275"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.210492"
                        y3="1.718245"
                        z3="4.229167"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.267115"
                        y3="0.373899"
                        z3="3.728617"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.449337"
                        y3="0.252587"
                        z3="0.905188"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.171206"
                        y3="-0.834071"
                        z3="1.412106"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.520461"
                        y3="-0.988831"
                        z3="1.099222"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-5.070957"
                        y3="-1.846522"
                        z3="1.493809"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.163762"
                        y3="-0.061603"
                        z3="0.280662"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-6.219477"
                        y3="-0.187579"
                        z3="0.03062"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.445871"
                        y3="1.023339"
                        z3="-0.224288"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.938006"
                        y3="1.750379"
                        z3="-0.874453"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.098311"
                        y3="1.181407"
                        z3="0.083758"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.072813"
                        y3="-0.637008"
                        z3="0.359652"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.48794"
                        y3="-1.938604"
                        z3="0.65837"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.646948"
                        y3="-2.45195"
                        z3="0.082934"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.960457"
                        y3="-3.472059"
                        z3="0.317288"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.397256"
                        y3="-1.676392"
                        z3="-0.800676"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.302358"
                        y3="-2.084395"
                        z3="-1.256074"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.97858"
                        y3="-0.383657"
                        z3="-1.110646"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.554532"
                        y3="0.226636"
                        z3="-1.810349"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.820608"
                        y3="0.135463"
                        z3="-0.536022"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.459666"
                        y3="3.188074"
                        z3="-1.468013"/>
                  <atom elementType="C"
                        id="a32"
                        x3="-2.651498"
                        y3="-1.134937"
                        z3="-3.459294"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.617285"
                        y3="-1.208546"
                        z3="-3.962579"/>
                  <atom elementType="C"
                        id="a34"
                        x3="-2.530136"
                        y3="-1.476862"
                        z3="-2.132985"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.389624"
                        y3="-1.86021"
                        z3="-1.576724"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-1.282944"
                        y3="-1.359713"
                        z3="-1.470301"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.150663"
                        y3="-1.881346"
                        z3="-0.513799"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-0.144398"
                        y3="-0.900599"
                        z3="-2.21691"/>
                  <atom elementType="C"
                        id="a39"
                        x3="-0.262609"
                        y3="-0.642467"
                        z3="-3.611954"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.616117"
                        y3="-0.315621"
                        z3="-4.171471"/>
                  <atom elementType="C"
                        id="a41"
                        x3="-1.501542"
                        y3="-0.72865"
                        z3="-4.193622"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.609798"
                        y3="-0.465167"
                        z3="-5.24956"/>
                  <atom elementType="N"
                        id="a43"
                        x3="-1.058118"
                        y3="0.381148"
                        z3="1.159678"/>
                  <atom elementType="N"
                        id="a44"
                        x3="1.865884"
                        y3="-0.11506"
                        z3="0.897645"/>
                  <atom elementType="N"
                        id="a45"
                        x3="0.405782"
                        y3="1.834528"
                        z3="-1.061574"/>
                  <atom elementType="Nb"
                        id="a46"
                        x3="0.281556"
                        y3="0.169561"
                        z3="-0.521929"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.192225"
                        y3="3.827341"
                        z3="-0.843554"/>
                  <atom elementType="H"
                        id="a48"
                        x3="1.484247"
                        y3="3.596715"
                        z3="-1.390045"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.136055"
                        y3="3.310189"
                        z3="-2.517835"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-2.517894"
                        y3="2.008872"
                        z3="-0.329561"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.657564"
                        y3="-1.569122"
                        z3="2.036928"/>
                  <atom elementType="H"
                        id="a52"
                        x3="2.88091"
                        y3="-2.546663"
                        z3="1.333048"/>
                  <atom elementType="H"
                        id="a53"
                        x3="3.472015"
                        y3="1.142457"
                        z3="-0.778725"/>
                  <atom elementType="F"
                        id="a54"
                        x3="1.218316"
                        y3="-1.56776"
                        z3="-1.714515"/>
               </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 a23" order="S"/>
                  <bond atomRefs2="a22 a44" order="S"/>
                  <bond atomRefs2="a22 a30" 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 a28" order="S"/>
                  <bond atomRefs2="a26 a27" 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 a49" order="S"/>
                  <bond atomRefs2="a31 a45" 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 a46" order="S"/>
                  <bond atomRefs2="a38 a54" 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:3.1404,.4767,2.8972;3.5354,-.5295,3.1013;3.0037,1.001,3.8501;3.9085,.9953,2.3039;1.85,.397,2.1284;.6915,.8674,2.7674;.8496,1.2781,3.7637;-.6529,.8001,2.3587;-1.6839,1.2339,3.3671;-2.4049,1.9271,2.9093;-1.2105,1.7182,4.2292;-2.2671,.3739,3.7286;-2.4493,.2526,.9052;-3.1712,-.8341,1.4121;-4.5205,-.9888,1.0992;-5.071,-1.8465,1.4938;-5.1638,-.0616,.2807;-6.2195,-.1876,.0306;-4.4459,1.0233,-.2243;-4.938,1.7504,-.8745;-3.0983,1.1814,.0838;3.0728,-.637,.3597;3.4879,-1.9386,.6584;4.6469,-2.452,.0829;4.9605,-3.4721,.3173;5.3973,-1.6764,-.8007;6.3024,-2.0844,-1.2561;4.9786,-.3837,-1.1106;5.5545,.2266,-1.8103;3.8206,.1355,-.536;.4597,3.1881,-1.468;-2.6515,-1.1349,-3.4593;-3.6173,-1.2085,-3.9626;-2.5301,-1.4769,-2.133;-3.3896,-1.8602,-1.5767;-1.2829,-1.3597,-1.4703;-1.1507,-1.8813,-.5138;-.1444,-.9006,-2.2169;-.2626,-.6425,-3.612;.6161,-.3156,-4.1715;-1.5015,-.7287,-4.1936;-1.6098,-.4652,-5.2496;-1.0581,.3811,1.1597;1.8659,-.1151,.8976;.4058,1.8345,-1.0616;.2816,.1696,-.5219;-.1922,3.8273,-.8436;1.4842,3.5967,-1.39;.1361,3.3102,-2.5178;-2.5179,2.0089,-.3296;-2.6576,-1.5691,2.0369;2.8809,-2.5467,1.333;3.472,1.1425,-.7787;1.2183,-1.5678,-1.7145;/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">-1248.47623397</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2929.75676046</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4178.23299443</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7544.78389420</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3366.55089977</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2446.88034572</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1198.40411176</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.04178234</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">106.000001471231</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">106.000001471231</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">212.000002942463</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-126.557240244724</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.195422714224</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-133.752662958948</scalar>
                  </list>
               </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>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="548"
                            units="nonsi:electronvolt">-673.2121 -391.9831 -391.9407 -390.3719 -280.2820 -280.2543 -279.5878 -279.5828 -279.5798 -278.8565 -278.7193 -278.6838 -278.6794 -278.6711 -278.6656 -278.6457 -278.6270 -278.6243 -278.6080 -278.5968 -278.5792 -278.5353 -278.3653 -278.3214 -278.2559 -278.2473 -278.1525 -277.9119 -63.9469 -38.7634 -38.0966 -38.0642 -31.1418 -26.2907 -25.9838 -23.7759 -23.6243 -23.2915 -22.4703 -22.0308 -21.2061 -20.8028 -20.7842 -20.4521 -20.2627 -20.1753 -20.0998 -19.3915 -17.4645 -17.0742 -16.9999 -16.9411 -16.6924 -16.4842 -16.3333 -15.8595 -15.3370 -14.6379 -14.2557 -13.9547 -13.7410 -13.6096 -13.1895 -13.1321 -12.9575 -12.9296 -12.6997 -12.3949 -12.2220 -12.1599 -11.9959 -11.9586 -11.8387 -11.8122 -11.7798 -11.6737 -11.6032 -11.5828 -11.5490 -11.2582 -11.0211 -10.8118 -10.6852 -10.5975 -10.5582 -10.2825 -10.1604 -10.1324 -10.0180 -9.9354 -9.7315 -9.6262 -9.4914 -9.3350 -9.1104 -8.7217 -7.4964 -7.3523 -7.2985 -7.2397 -7.0499 -6.8992 -6.7397 -6.4622 -5.9651 -4.5144 -1.3464 -0.6531 -0.3420 -0.2014 -0.1440 -0.0225 0.1184 0.8218 1.0694 1.2916 1.3379 1.5259 1.8276 1.8832 2.0888 2.2683 2.3704 2.4909 2.5633 2.7166 2.7991 3.0349 3.2444 3.3863 3.4025 3.6149 3.7794 3.8313 3.9450 4.0985 4.1738 4.2607 4.3359 4.4501 4.5125 4.6541 4.6857 4.8083 4.8685 4.9969 5.1426 5.4330 5.5599 5.8239 6.1894 6.2277 6.4209 6.8380 6.9128 7.3063 7.3608 7.5706 7.8722 8.0561 8.0904 8.1445 8.3622 8.4798 8.8026 8.9249 9.0709 9.1713 9.2234 9.3107 9.5193 9.5864 9.7514 10.0032 10.2164 10.5311 10.7289 11.0161 11.3280 11.3723 11.4557 11.7467 11.9173 11.9394 12.1036 12.2529 12.3529 12.4702 12.7216 12.8232 12.9284 13.0456 13.0998 13.2775 13.3949 13.4247 13.6026 13.6869 13.7722 13.9016 14.0212 14.1002 14.3242 14.3628 14.4708 14.6304 14.8388 14.8703 15.0489 15.1384 15.6313 15.7178 15.8746 16.0067 16.1463 16.1950 16.3178 16.3598 16.7206 16.8435 17.0269 17.1215 17.2335 17.2890 17.4073 17.5557 17.7684 17.8798 17.9564 18.0172 18.1004 18.1411 18.2678 18.3719 18.4789 18.5634 18.6491 18.7601 18.7893 18.8860 19.0009 19.1379 19.1748 19.2300 19.3142 19.4323 19.5563 19.5650 19.6651 19.8085 19.8789 20.0017 20.2111 20.3408 20.4445 20.5543 20.7697 20.8505 20.9228 20.9793 21.0924 21.1666 21.3739 21.5368 21.5543 21.8004 21.8960 22.0517 22.1941 22.4627 22.4787 22.6396 22.7290 22.9944 23.2789 23.4152 23.7329 23.9173 24.0832 24.1999 24.2579 24.6218 24.7925 24.9941 25.3074 25.6038 25.6965 26.1381 26.2993 26.9769 27.3384 27.5879 28.0194 28.4904 28.8849 29.2240 29.4521 29.6798 29.9400 30.0612 30.5163 30.8105 31.0840 31.1924 31.9576 32.1531 32.2711 32.5451 32.7644 32.8554 33.1767 33.5344 33.7440 33.9901 34.0681 34.1125 34.2733 34.3771 34.5092 34.7617 34.9925 35.0839 35.1233 35.2332 35.3673 35.4663 35.6290 35.7362 36.1222 36.4392 36.5666 36.7326 37.4132 37.4601 37.6178 38.0726 38.4832 39.1000 39.2973 39.5591 39.8032 40.1169 40.8536 41.0384 41.2185 41.6357 41.7749 42.1744 42.3154 42.3319 42.4707 42.7536 42.9542 43.6732 44.2269 44.4140 44.6898 45.2644 45.2886 45.8948 46.0101 46.0505 46.1112 46.2182 46.3449 46.6021 46.9458 47.1085 47.2737 47.5845 47.6535 47.7523 47.8455 48.0640 48.1624 48.1794 48.2283 48.3625 48.3937 48.5516 48.5815 48.7908 48.8737 48.9598 49.0425 49.1779 49.1930 49.3090 49.3988 49.5013 49.6080 49.8115 49.9071 50.0410 50.1910 50.2183 50.3605 50.5846 50.7477 50.9904 51.4059 51.4765 51.8302 51.9500 52.1872 52.4749 52.7013 52.8614 52.9104 53.2070 53.3511 53.4791 53.5274 53.9124 53.9583 54.1923 54.3190 54.4810 54.5825 54.7099 54.8799 55.0031 55.2413 55.4388 55.6578 55.8217 56.1362 56.2173 56.4856 57.0484 57.3951 57.5456 57.6527 58.3033 58.5423 58.5881 58.9196 59.1096 59.3112 59.6755 59.8793 60.0230 60.0766 60.3509 60.6620 60.7820 60.9299 61.0934 61.2384 61.4202 61.8121 61.9272 62.1738 62.4518 62.5397 62.7935 62.9808 63.1546 63.3039 63.4100 63.7056 64.0356 64.0773 64.2163 64.2220 64.3540 64.5738 64.6871 64.8647 65.0584 65.3095 65.9170 66.1233 66.5027 67.0839 67.4876 67.7193 67.8992 69.2034 69.3000 69.6053 69.7975 70.0939 70.5082 71.1625 71.2587 71.7243 71.8305 71.9810 72.1743 72.3957 72.4220 72.7670 72.9104 73.5673 74.2631 74.5742 74.7045 74.7642 74.7938 74.9579 75.1512 75.3393 75.4797 75.5008 76.1018 76.5371 77.2148 77.3137 77.7305 78.4057 78.5336 78.6184 79.1990 79.2796 79.4899 79.7659 79.8463 80.5240 80.9385 81.0010 81.4496 81.6678 81.9025 82.0265 82.1722 84.4092 84.6524 84.8684 85.6618 85.8590 85.8819 86.6724 86.9046 87.1958 87.4096 88.0256 88.2879 89.3454 89.4202 90.7947 91.0544 94.0594 95.8854 100.0251 100.1614 100.4810 1002.2375</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">0.050633 0.061991 0.044563 0.067502 0.036054 -0.078195 -0.007689 0.034121 0.036658 0.070698 0.045188 0.063616 0.026396 -0.004923 -0.031447 0.019874 -0.013326 0.019604 -0.018116 0.020625 0.040864 0.022747 0.022217 -0.020206 0.020943 -0.006031 0.021208 -0.015866 0.020364 0.014826 0.060491 -0.055477 0.007392 0.049248 0.023589 -0.142310 0.084807 -0.001341 -0.023262 0.028355 -0.024695 0.016899 -0.423608 -0.458288 -0.431276 0.820066 0.040038 0.039962 0.048702 0.031492 0.010014 0.011182 0.034828 -0.311701</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">-0.060922 0.051043 0.037211 0.051524 0.096615 -0.159266 0.032491 0.095552 -0.060995 0.050589 0.037256 0.050372 0.028733 -0.047205 -0.030552 0.034462 -0.044848 0.033246 -0.022141 0.035928 -0.015180 0.025442 -0.028685 -0.023991 0.035406 -0.035867 0.034153 -0.023623 0.035617 -0.021947 -0.000587 -0.081916 0.028608 0.011453 0.036876 -0.082965 0.079521 0.088385 -0.033751 0.045460 -0.020652 0.032888 -0.061574 -0.076808 -0.110554 -0.146449 0.027609 0.028104 0.031045 0.052353 0.035354 0.038240 0.051657 -0.162717</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">5.9494 0.9380 0.9554 0.9325 5.9639 6.0782 1.0077 5.9659 5.9633 0.9293 0.9548 0.9364 5.9736 6.0049 6.0314 0.9801 6.0133 0.9804 6.0181 0.9794 5.9591 5.9773 5.9778 6.0202 0.9791 6.0060 0.9788 6.0159 0.9796 5.9852 5.9395 6.0555 0.9926 5.9508 0.9764 6.1423 0.9152 6.0013 6.0233 0.9716 6.0247 0.9831 7.4236 7.4583 7.4313 12.1799 0.9600 0.9600 0.9513 0.9685 0.9900 0.9888 0.9652 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">0.0506 0.0620 0.0446 0.0675 0.0361 -0.0782 -0.0077 0.0341 0.0367 0.0707 0.0452 0.0636 0.0264 -0.0049 -0.0314 0.0199 -0.0133 0.0196 -0.0181 0.0206 0.0409 0.0227 0.0222 -0.0202 0.0209 -0.0060 0.0212 -0.0159 0.0204 0.0148 0.0605 -0.0555 0.0074 0.0492 0.0236 -0.1423 0.0848 -0.0013 -0.0233 0.0284 -0.0247 0.0169 -0.4236 -0.4583 -0.4313 0.8201 0.0400 0.0400 0.0487 0.0315 0.0100 0.0112 0.0348 -0.3117</array>
                     <array dataType="xsd:double" dictRef="o:va" size="54">3.8947 1.0007 0.9928 0.9957 4.0662 3.8232 1.0064 4.0645 3.9005 0.9946 0.9927 0.9996 3.9919 3.8525 3.8452 0.9811 3.8197 0.9816 3.8365 0.9818 3.8691 3.9934 3.8745 3.8445 0.9815 3.8285 0.9817 3.8343 0.9818 3.8701 3.9508 3.8611 0.9829 3.9336 0.9890 3.7582 0.9902 3.7708 3.9577 0.9868 3.8734 0.9806 3.0991 3.0737 3.3377 5.6158 0.9737 0.9745 0.9730 0.9983 0.9912 0.9912 0.9963 1.0615</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="54">3.8947 1.0007 0.9928 0.9957 4.0662 3.8232 1.0064 4.0645 3.9005 0.9946 0.9927 0.9996 3.9919 3.8525 3.8452 0.9811 3.8197 0.9816 3.8365 0.9818 3.8691 3.9934 3.8745 3.8445 0.9815 3.8285 0.9817 3.8343 0.9818 3.8701 3.9508 3.8611 0.9829 3.9336 0.9890 3.7582 0.9902 3.7708 3.9577 0.9868 3.8734 0.9806 3.0991 3.0737 3.3377 5.6158 0.9737 0.9745 0.9730 0.9983 0.9912 0.9912 0.9963 1.0615</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 0.9530 0.9317 1.0774 1.3765 1.3934 0.9299 1.3653 1.0765 1.4085 0.9337 0.9530 0.9351 1.3899 1.4090 0.9464 1.3710 0.9821 0.9801 1.3864 0.9880 1.3749 0.9792 1.3759 0.9715 1.4035 1.4100 0.9323 1.3777 0.9817 0.9789 1.3865 0.9864 1.3907 0.9796 1.3653 0.9720 1.0206 0.9556 0.9556 0.9563 0.9853 1.5463 1.2267 0.9714 1.2783 0.8798 1.0420 0.4524 1.2545 0.8098 0.5497 0.9809 1.5652 0.9772 0.5993 0.6056 2.1736 0.4221</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">-0.077356929</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1248.553590895844</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-15.79704 15.88216 0.08512 -8.48601 8.94066 0.45466 29.69447 -28.43821 1.25626</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.33871</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.40273</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">-1248.55359090</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.43392004</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02548185</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">-1248.09135647</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02831439</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.43392004</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.46223443</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1248.09135647</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1248.09041226</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">0.04587514</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01702602</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02105513</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08395629</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1248.09041226</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08395629</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1248.17436855</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.37922235</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
