<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">7s6p5d1f 7s4p1d 7s4p1d 4s1p</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">6s3p2d1f 3s2p1d 3s2p1d 2s1p</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">Ta N N N N C H H C H C H H H C H H H C H H H C H H H C H H H C H H H C H H C H H H H C H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="45">1 2 2 2 2 3 4 4 3 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 3 4 4 4 4 3 4 4</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">Ta</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">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ta</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="0.063557"
                        y3="-0.095592"
                        z3="0.217861"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.138126"
                        y3="-1.725848"
                        z3="-0.941897"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.972961"
                        y3="0.01416"
                        z3="0.475599"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.134754"
                        y3="-0.05201"
                        z3="0.070691"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.043826"
                        y3="1.606581"
                        z3="-0.89753"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.001587"
                        y3="-1.228306"
                        z3="2.347004"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.065085"
                        y3="-1.398601"
                        z3="2.512989"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.63639"
                        y3="-2.105556"
                        z3="2.500082"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.572992"
                        y3="0.031971"
                        z3="2.636129"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.650738"
                        y3="0.018508"
                        z3="2.817117"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.021808"
                        y3="1.284731"
                        z3="2.431635"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.055652"
                        y3="1.45309"
                        z3="2.4471"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.654732"
                        y3="2.16675"
                        z3="2.551663"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.154808"
                        y3="-1.165603"
                        z3="1.780425"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.794778"
                        y3="-1.14418"
                        z3="0.730581"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.241082"
                        y3="-2.074154"
                        z3="0.549511"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.69726"
                        y3="-1.142169"
                        z3="0.088435"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.623442"
                        y3="1.240781"
                        z3="-0.008581"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.748332"
                        y3="1.212896"
                        z3="0.669922"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.150714"
                        y3="1.272327"
                        z3="1.702668"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.14272"
                        y3="2.110101"
                        z3="0.49404"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.849424"
                        y3="1.092709"
                        z3="0.535198"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.309125"
                        y3="0.180958"
                        z3="0.865742"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.03358"
                        y3="-0.65494"
                        z3="0.780991"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.087945"
                        y3="0.312614"
                        z3="1.930859"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.996746"
                        y3="0.836456"
                        z3="-1.655701"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.549218"
                        y3="-0.120502"
                        z3="-1.320504"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.31298"
                        y3="-0.909133"
                        z3="-1.471111"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.70705"
                        y3="-0.34106"
                        z3="-1.990063"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.579423"
                        y3="-2.633953"
                        z3="-0.137195"/>
                  <atom elementType="C"
                        id="a31"
                        x3="0.758376"
                        y3="-2.853797"
                        z3="-0.832899"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.201541"
                        y3="-3.111017"
                        z3="-1.8153"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.229295"
                        y3="-3.755376"
                        z3="-0.465997"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.742031"
                        y3="-2.88067"
                        z3="-1.710799"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.165747"
                        y3="-1.958225"
                        z3="-1.92466"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.874939"
                        y3="-1.120817"
                        z3="-1.961661"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.728606"
                        y3="-2.079321"
                        z3="-2.935566"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-1.05554"
                        y3="1.892023"
                        z3="-1.882233"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.595326"
                        y3="2.080387"
                        z3="-2.872674"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.653136"
                        y3="2.793228"
                        z3="-1.633171"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.754266"
                        y3="1.051993"
                        z3="-1.994087"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.306331"
                        y3="3.589489"
                        z3="-0.228512"/>
                  <atom elementType="C"
                        id="a43"
                        x3="0.830573"
                        y3="2.73669"
                        z3="-0.708121"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.225619"
                        y3="3.105772"
                        z3="-1.675495"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.684593"
                        y3="2.466615"
                        z3="-0.072485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
               </bondArray>
               <formula concise="C11H29N4Ta">
                  <atomArray count="11 29 4 1" elementType="C H N Ta"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">369.0923999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C3H5.4C2H6N.Ta/c5*1-3-2;/h3H,1-2H2;4*1-2H3;/q;4*-1;+4/rC11H29N4Ta/c1-10-11-16(12(2)3,13(4)5,14(6)7)15(8)9/h10H,1,11H2,2-9H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,11,9;31,35,2;15,19,3;23,27,4;38,43,5;1/E:5*(1,2);/CRV:1.3,2.3,3.3;4*3-1;/rA:45nTaNNNNCHHC3HC3HHHCHHHCHHHCHHHCHHHCHHHCHHCHHHHCHH/rB:s1;s1;s1;s1;s1;s6;s6;s6;s9;s9;s11;s11;;s3s14;s15;s15;;s3s18;s19;s19;;s4s22;s23;s23;;s4s26;s27;s27;;s2s30;s31;s31;;s2s34;s35;s35;s5;s38;s38;s38;;s5s42;s43;s43;/rC:.0636,-.0956,.2179;-.1381,-1.7258,-.9419;-1.973,.0142,.4756;2.1348,-.052,.0707;-.0438,1.6066,-.8975;.0016,-1.2283,2.347;-1.0651,-1.3986,2.513;.6364,-2.1056,2.5001;.573,.032,2.6361;1.6507,.0185,2.8171;.0218,1.2847,2.4316;-1.0557,1.4531,2.4471;.6547,2.1667,2.5517;-3.1548,-1.1656,1.7804;-2.7948,-1.1442,.7306;-2.2411,-2.0742,.5495;-3.6973,-1.1422,.0884;-3.6234,1.2408,-.0086;-2.7483,1.2129,.6699;-3.1507,1.2723,1.7027;-2.1427,2.1101,.494;3.8494,1.0927,.5352;3.3091,.181,.8657;4.0336,-.6549,.781;3.0879,.3126,1.9309;2.9967,.8365,-1.6557;2.5492,-.1205,-1.3205;3.313,-.9091,-1.4711;1.707,-.3411,-1.9901;1.5794,-2.634,-.1372;.7584,-2.8538,-.8329;1.2015,-3.111,-1.8153;.2293,-3.7554,-.466;-1.742,-2.8807,-1.7108;-1.1657,-1.9582,-1.9247;-1.8749,-1.1208,-1.9617;-.7286,-2.0793,-2.9356;-1.0555,1.892,-1.8822;-.5953,2.0804,-2.8727;-1.6531,2.7932,-1.6332;-1.7543,1.052,-1.9941;.3063,3.5895,-.2285;.8306,2.7367,-.7081;1.2256,3.1058,-1.6755;1.6846,2.4666,-.0725;/R:/0/N:11,15,19,23,27,31,35,38,43,9,6,3,4,2,5,1/E:(2,3,4,5,6,7,8,9)(12,13,14,15)/CRV:1.3,10.3</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">1143</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-15_nebtsh_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">136</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">387</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1448.4576693751 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">1.325e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.030 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">0.017 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.049 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="135">0.00 0.00 0.00 0.00 0.00 0.00 -111.42 27.96 57.90 82.64 94.63 104.82 110.40 119.70 122.57 147.15 160.48 173.29 181.92 194.11 198.47 205.10 215.44 221.22 230.52 236.05 237.64 253.76 267.12 273.47 283.72 291.78 304.08 312.14 328.03 331.72 347.18 362.82 374.42 400.96 416.48 463.81 529.76 533.61 541.02 546.13 701.76 746.35 785.82 864.19 926.10 987.53 1004.47 1005.63 1022.97 1037.86 1043.60 1066.33 1074.73 1077.13 1080.20 1084.46 1085.73 1095.31 1096.00 1149.29 1150.81 1152.90 1153.88 1193.98 1219.23 1227.72 1235.32 1238.81 1263.66 1272.34 1276.39 1281.63 1283.36 1403.52 1410.07 1410.70 1415.71 1418.01 1430.83 1432.82 1438.14 1443.89 1444.68 1448.54 1451.14 1455.78 1456.65 1458.24 1459.33 1462.52 1463.42 1463.85 1465.80 1471.49 1476.97 1482.16 1483.40 1486.13 1487.77 1617.94 2969.25 2969.73 2972.21 2975.24 2978.91 2981.15 2981.59 2988.10 3018.96 3027.05 3033.84 3035.58 3038.69 3039.91 3041.63 3048.89 3154.23 3155.04 3155.89 3158.10 3159.57 3162.52 3168.82 3174.97 3175.99 3178.70 3212.44 3250.71 3280.57</array>
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                             dataType="xsd:double"
                             dictRef="cc:displacement"
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                  </module>
               </property>
            </propertyList>
            <molecule id="finalization.0">
               <atomArray>
                  <atom elementType="Ta"
                        id="a1"
                        x3="0.063557"
                        y3="-0.095592"
                        z3="0.217861"/>
                  <atom elementType="N"
                        id="a2"
                        x3="-0.138126"
                        y3="-1.725848"
                        z3="-0.941897"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-1.972961"
                        y3="0.01416"
                        z3="0.475599"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.134754"
                        y3="-0.05201"
                        z3="0.070691"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.043826"
                        y3="1.606581"
                        z3="-0.89753"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.001587"
                        y3="-1.228306"
                        z3="2.347004"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-1.065085"
                        y3="-1.398601"
                        z3="2.512989"/>
                  <atom elementType="H"
                        id="a8"
                        x3="0.63639"
                        y3="-2.105556"
                        z3="2.500082"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.572992"
                        y3="0.031971"
                        z3="2.636129"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.650738"
                        y3="0.018508"
                        z3="2.817117"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.021808"
                        y3="1.284731"
                        z3="2.431635"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.055652"
                        y3="1.45309"
                        z3="2.4471"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.654732"
                        y3="2.16675"
                        z3="2.551663"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.154808"
                        y3="-1.165603"
                        z3="1.780425"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.794778"
                        y3="-1.14418"
                        z3="0.730581"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.241082"
                        y3="-2.074154"
                        z3="0.549511"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.69726"
                        y3="-1.142169"
                        z3="0.088435"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.623442"
                        y3="1.240781"
                        z3="-0.008581"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.748332"
                        y3="1.212896"
                        z3="0.669922"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.150714"
                        y3="1.272327"
                        z3="1.702668"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.14272"
                        y3="2.110101"
                        z3="0.49404"/>
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                        id="a22"
                        x3="3.849424"
                        y3="1.092709"
                        z3="0.535198"/>
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                        id="a23"
                        x3="3.309125"
                        y3="0.180958"
                        z3="0.865742"/>
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                        id="a24"
                        x3="4.03358"
                        y3="-0.65494"
                        z3="0.780991"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.087945"
                        y3="0.312614"
                        z3="1.930859"/>
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                        id="a26"
                        x3="2.996746"
                        y3="0.836456"
                        z3="-1.655701"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.549218"
                        y3="-0.120502"
                        z3="-1.320504"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.31298"
                        y3="-0.909133"
                        z3="-1.471111"/>
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                        id="a29"
                        x3="1.70705"
                        y3="-0.34106"
                        z3="-1.990063"/>
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                        id="a30"
                        x3="1.579423"
                        y3="-2.633953"
                        z3="-0.137195"/>
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                        id="a31"
                        x3="0.758376"
                        y3="-2.853797"
                        z3="-0.832899"/>
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                        id="a32"
                        x3="1.201541"
                        y3="-3.111017"
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                        y3="-3.755376"
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                        id="a34"
                        x3="-1.742031"
                        y3="-2.88067"
                        z3="-1.710799"/>
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                        id="a35"
                        x3="-1.165747"
                        y3="-1.958225"
                        z3="-1.92466"/>
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                        id="a36"
                        x3="-1.874939"
                        y3="-1.120817"
                        z3="-1.961661"/>
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                        id="a37"
                        x3="-0.728606"
                        y3="-2.079321"
                        z3="-2.935566"/>
                  <atom elementType="C"
                        id="a38"
                        x3="-1.05554"
                        y3="1.892023"
                        z3="-1.882233"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.595326"
                        y3="2.080387"
                        z3="-2.872674"/>
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                        id="a40"
                        x3="-1.653136"
                        y3="2.793228"
                        z3="-1.633171"/>
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                        id="a41"
                        x3="-1.754266"
                        y3="1.051993"
                        z3="-1.994087"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.306331"
                        y3="3.589489"
                        z3="-0.228512"/>
                  <atom elementType="C"
                        id="a43"
                        x3="0.830573"
                        y3="2.73669"
                        z3="-0.708121"/>
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                        id="a44"
                        x3="1.225619"
                        y3="3.105772"
                        z3="-1.675495"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.684593"
                        y3="2.466615"
                        z3="-0.072485"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a5 a43" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
               </bondArray>
               <formula concise="C11H29N4Ta">
                  <atomArray count="11 29 4 1" elementType="C H N Ta"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">369.0923999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C3H5.4C2H6N.Ta/c5*1-3-2;/h3H,1-2H2;4*1-2H3;/q;4*-1;+4/rC11H29N4Ta/c1-10-11-16(12(2)3,13(4)5,14(6)7)15(8)9/h10H,1,11H2,2-9H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,11,9;31,35,2;15,19,3;23,27,4;38,43,5;1/E:5*(1,2);/CRV:1.3,2.3,3.3;4*3-1;/rA:45nTaNNNNCHHC3HC3HHHCHHHCHHHCHHHCHHHCHHHCHHCHHHHCHH/rB:s1;s1;s1;s1;s1;s6;s6;s6;s9;s9;s11;s11;;s3s14;s15;s15;;s3s18;s19;s19;;s4s22;s23;s23;;s4s26;s27;s27;;s2s30;s31;s31;;s2s34;s35;s35;s5;s38;s38;s38;;s5s42;s43;s43;/rC:.0636,-.0956,.2179;-.1381,-1.7258,-.9419;-1.973,.0142,.4756;2.1348,-.052,.0707;-.0438,1.6066,-.8975;.0016,-1.2283,2.347;-1.0651,-1.3986,2.513;.6364,-2.1056,2.5001;.573,.032,2.6361;1.6507,.0185,2.8171;.0218,1.2847,2.4316;-1.0557,1.4531,2.4471;.6547,2.1667,2.5517;-3.1548,-1.1656,1.7804;-2.7948,-1.1442,.7306;-2.2411,-2.0742,.5495;-3.6973,-1.1422,.0884;-3.6234,1.2408,-.0086;-2.7483,1.2129,.6699;-3.1507,1.2723,1.7027;-2.1427,2.1101,.494;3.8494,1.0927,.5352;3.3091,.181,.8657;4.0336,-.6549,.781;3.0879,.3126,1.9309;2.9967,.8365,-1.6557;2.5492,-.1205,-1.3205;3.313,-.9091,-1.4711;1.707,-.3411,-1.9901;1.5794,-2.634,-.1372;.7584,-2.8538,-.8329;1.2015,-3.111,-1.8153;.2293,-3.7554,-.466;-1.742,-2.8807,-1.7108;-1.1657,-1.9582,-1.9247;-1.8749,-1.1208,-1.9617;-.7286,-2.0793,-2.9356;-1.0555,1.892,-1.8822;-.5953,2.0804,-2.8727;-1.6531,2.7932,-1.6332;-1.7543,1.052,-1.9941;.3063,3.5895,-.2285;.8306,2.7367,-.7081;1.2256,3.1058,-1.6755;1.6846,2.4666,-.0725;/R:/0/N:11,15,19,23,27,31,35,38,43,9,6,3,4,2,5,1/E:(2,3,4,5,6,7,8,9)(12,13,14,15)/CRV:1.3,10.3</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">-711.39426196</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1448.45766938</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2159.85193133</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-3860.92108546</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1701.06915413</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1377.67856399</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">666.28430203</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.06770377</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">67.999968873917</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">67.999968873917</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">135.999937747835</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-74.519021499317</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-4.567642189261</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-79.086663688578</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="387">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="387">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="387"
                            units="nonsi:electronvolt">-391.1453 -391.1164 -390.8457 -390.7671 -278.9701 -278.8769 -278.8764 -278.8571 -278.8463 -278.8071 -278.7945 -278.6964 -278.6928 -277.9631 -277.6693 -75.0042 -40.6053 -40.5322 -40.4598 -24.6951 -24.4211 -24.2650 -24.1759 -21.9282 -19.5057 -19.3889 -19.1552 -19.1292 -18.3508 -16.7621 -16.6170 -16.4100 -16.3749 -15.1723 -13.4832 -13.1147 -13.0046 -12.9603 -12.8767 -12.7272 -12.4916 -12.3177 -12.2703 -12.1551 -12.0465 -12.0001 -11.8759 -11.7963 -10.7706 -10.6021 -10.5407 -10.4013 -10.3801 -10.1980 -10.1114 -9.9483 -9.8932 -9.8013 -9.7630 -9.2813 -9.1333 -8.4642 -8.0300 -6.6051 -6.5167 -6.1398 -6.0090 -5.1347 -1.1343 -0.3519 0.0089 0.9098 1.4062 1.7632 1.8794 1.9882 2.5208 2.7439 2.7949 3.1336 3.1826 3.3682 3.4303 3.6450 3.7127 3.8119 4.0449 4.1499 4.1946 4.3035 4.5075 4.5839 4.6871 4.8065 4.8812 5.0167 5.0471 5.2025 5.2869 5.5263 5.5715 5.7587 5.8043 6.0508 6.3174 6.9140 7.1022 7.1739 7.4019 7.6301 7.7021 8.0383 8.1714 8.5175 8.7707 8.8680 9.5685 9.6867 10.4013 10.4741 10.7535 11.2747 11.5413 11.7948 11.8127 12.4699 12.8510 13.0879 13.3233 13.9344 14.1052 14.2934 14.4228 14.5801 14.7838 14.8645 15.4759 16.0120 16.1949 16.3877 16.4828 16.7106 16.9009 17.0443 17.1401 17.2088 17.3983 17.6557 17.7009 17.8050 17.9906 18.0684 18.2275 18.3685 18.5061 18.5614 18.7226 18.8912 18.9924 19.1308 19.1538 19.2413 19.3610 19.4611 19.6153 19.6759 20.0869 20.1978 20.4514 20.5207 20.6669 20.8869 20.9378 21.0359 21.1847 21.2246 21.5290 21.6333 22.0882 22.4089 22.5225 22.5734 22.9761 23.1521 23.3788 23.6047 23.7670 23.9770 24.6611 24.8569 24.9953 25.4352 25.8096 25.9422 26.5591 26.7150 27.0573 27.5502 27.7906 27.8309 28.1101 29.0059 29.2711 29.3610 30.1091 30.3874 31.2680 31.6237 32.2231 32.4442 32.7437 32.8142 33.1043 33.4339 33.8224 33.8843 34.3683 34.6205 34.9053 35.1295 35.8044 36.0459 36.5759 36.8257 37.2319 37.7226 37.9842 38.7151 38.9323 39.6032 39.8529 40.2554 40.8754 41.1766 41.5750 41.7431 42.3090 42.3982 42.5744 42.7692 42.9723 43.1508 43.7468 43.8535 44.2275 44.3359 44.4394 45.1606 45.5641 46.1100 46.2971 46.5665 46.7718 46.9667 47.2165 47.7863 47.8425 48.2148 48.4005 48.5996 48.8580 49.2393 49.3615 49.5402 49.6825 49.8248 49.9888 50.0477 50.1087 50.2517 50.4823 50.5544 50.6169 50.7308 50.8162 51.2548 51.3046 51.4819 51.6177 51.8541 51.9491 52.0018 52.0347 52.3674 52.5411 52.7037 52.8257 52.9421 53.1727 53.5608 53.7221 53.9550 54.1041 55.8316 56.2061 56.4863 56.5891 56.9402 57.1762 57.3805 58.3265 58.8731 59.5813 59.9005 60.1662 60.3400 60.5171 60.6844 61.0207 61.0414 61.2668 61.3917 61.6437 61.8189 62.0945 62.5264 62.6440 62.7882 63.2247 63.5469 63.9249 64.0234 64.2387 65.5604 65.9101 66.2022 66.8877 67.0565 67.2707 67.6296 67.7423 67.7608 68.5507 68.8640 69.8765 71.7885 71.8836 72.2954 72.4269 72.4975 72.6006 72.6567 72.7224 72.7889 72.9716 73.3631 73.7834 73.9342 74.0235 74.1209 74.4248 74.4928 75.8097 76.3026 77.0243 77.7362 78.9940 79.2668 79.3410 79.5772 79.6974 79.8626 79.9694 80.0193 80.3417 80.5288 80.6413 81.2472 81.3099 81.7456 82.8218 82.8552 83.1451 83.3507 83.4438 85.1354 85.6869 85.8417 86.2990 86.5672 86.6175 86.7713 86.9975 89.6039 90.8209 1926.0631 17512.3340</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="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">Ta N N N N C H H C H C H H H C H H H C H H H C H H H C H H H C H H H C H H C H H H H C H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="45">0.840967 -0.630710 -0.603508 -0.641986 -0.621347 -0.176976 0.081809 0.065863 -0.205286 0.071742 -0.089004 0.083349 0.064052 0.040763 0.072432 0.076821 0.026893 0.025971 0.074336 0.039060 0.073299 0.025728 0.099912 0.029588 0.030651 0.025983 0.085263 0.022646 0.109171 0.093255 0.089837 0.028024 0.033634 0.026132 0.094625 0.070511 0.037227 0.096412 0.034640 0.017716 0.058379 0.027170 0.101589 0.023735 0.069633</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="45">Ta N N N N C H H C H C H H H C H H H C H H H C H H H C H H H C H H H C H H C H H H H C H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="45">-0.005832 -0.169488 -0.153610 -0.201098 -0.178933 -0.163761 0.051746 0.043238 0.007634 0.050178 -0.117506 0.050790 0.039270 0.019447 0.017689 0.041615 0.018975 0.018913 0.015650 0.018597 0.039198 0.013596 0.013542 0.016180 0.020330 0.018355 0.025581 0.016869 0.049405 0.046523 0.025219 0.017808 0.020068 0.015587 0.022716 0.037725 0.021023 0.019585 0.019855 0.010257 0.035039 0.015080 0.021557 0.015813 0.039576</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="45">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="45">Ta N N N N C H H C H C H H H C H H H C H H H C H H H C H H H C H H H C H H C H H H H C H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="45">12.1590 7.6307 7.6035 7.6420 7.6213 6.1770 0.9182 0.9341 6.2053 0.9283 6.0890 0.9167 0.9359 0.9592 5.9276 0.9232 0.9731 0.9740 5.9257 0.9609 0.9267 0.9743 5.9001 0.9704 0.9693 0.9740 5.9147 0.9774 0.8908 0.9067 5.9102 0.9720 0.9664 0.9739 5.9054 0.9295 0.9628 5.9036 0.9654 0.9823 0.9416 0.9728 5.8984 0.9763 0.9304</array>
                     <array dataType="xsd:double" dictRef="o:za" size="45">13.0000 7.0000 7.0000 7.0000 7.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="45">0.8410 -0.6307 -0.6035 -0.6420 -0.6213 -0.1770 0.0818 0.0659 -0.2053 0.0717 -0.0890 0.0833 0.0641 0.0408 0.0724 0.0768 0.0269 0.0260 0.0743 0.0391 0.0733 0.0257 0.0999 0.0296 0.0307 0.0260 0.0853 0.0226 0.1092 0.0933 0.0898 0.0280 0.0336 0.0261 0.0946 0.0705 0.0372 0.0964 0.0346 0.0177 0.0584 0.0272 0.1016 0.0237 0.0696</array>
                     <array dataType="xsd:double" dictRef="o:va" size="45">6.2592 3.1289 3.1200 3.0409 3.1206 3.8087 0.9869 0.9620 4.0768 0.9735 3.8528 0.9896 0.9639 0.9805 3.9029 0.9867 0.9843 0.9847 3.9151 0.9795 0.9870 0.9812 3.9257 0.9772 0.9895 0.9834 3.8913 0.9780 0.9772 0.9814 3.8945 0.9819 0.9795 0.9818 3.9072 0.9913 0.9779 3.9128 0.9761 0.9814 0.9928 0.9798 3.8952 0.9810 0.9862</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="45">6.2592 3.1289 3.1200 3.0409 3.1206 3.8087 0.9869 0.9620 4.0768 0.9735 3.8528 0.9896 0.9639 0.9805 3.9029 0.9867 0.9843 0.9847 3.9151 0.9795 0.9870 0.9812 3.9257 0.9772 0.9895 0.9834 3.8913 0.9780 0.9772 0.9814 3.8945 0.9819 0.9795 0.9818 3.9072 0.9913 0.9779 3.9128 0.9761 0.9814 0.9928 0.9798 3.8952 0.9810 0.9862</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="45">-0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -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="46">1.0374 1.0495 0.9561 1.0174 0.5833 0.2797 0.4411 0.9725 0.9839 0.9814 0.9897 1.0037 0.9644 0.9908 0.9799 0.8972 0.9120 1.2874 0.9431 1.4784 0.9002 0.9196 0.9468 0.9589 0.9552 0.9558 0.9468 0.9602 0.9504 0.9555 0.9580 0.9478 0.9530 0.9306 0.9486 0.9590 0.9553 0.9560 0.9474 0.9557 0.9540 0.9532 0.9512 0.9543 0.9584 0.9540</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="46">0 1 0 2 0 3 0 4 0 5 0 8 0 10 1 30 1 34 2 14 2 18 3 22 3 26 4 37 4 42 5 6 5 7 5 8 8 9 8 10 10 11 10 12 13 14 14 15 14 16 17 18 18 19 18 20 21 22 22 23 22 24 25 26 26 27 26 28 29 30 30 31 30 32 33 34 34 35 34 36 37 38 37 39 37 40 41 42 42 43 42 44</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.054881130</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-711.449143088630</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-5.34089 5.19347 -0.14742 8.54704 -8.63180 -0.08476 -17.09134 16.64341 -0.44793</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.47912</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.21783</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">398.33</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-711.44914309</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.39867319</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02054086</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">-711.02709649</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02337341</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.39867319</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.42204660</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-711.02709649</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-711.02615228</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">0.03635672</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01549701</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02082868</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07268241</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-711.02615228</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07268241</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-711.09883469</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.35030840</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
