<?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="0.063553" y3="-0.095169" z3="0.217846"/>
                  <atom elementType="N" id="a2" x3="-0.13793" y3="-1.725065" z3="-0.942572"/>
                  <atom elementType="N" id="a3" x3="-1.972963" y3="0.013933" z3="0.475664"/>
                  <atom elementType="N" id="a4" x3="2.13477" y3="-0.052203" z3="0.070755"/>
                  <atom elementType="N" id="a5" x3="-0.044087" y3="1.607349" z3="-0.896913"/>
                  <atom elementType="C" id="a6" x3="0.001681" y3="-1.229752" z3="2.346576"/>
                  <atom elementType="H" id="a7" x3="-1.065045" y3="-1.400107" z3="2.512222"/>
                  <atom elementType="H" id="a8" x3="0.636498" y3="-2.107089" z3="2.499065"/>
                  <atom elementType="C" id="a9" x3="0.57304" y3="0.03035" z3="2.636051"/>
                  <atom elementType="H" id="a10" x3="1.650835" y3="0.017042" z3="2.816788"/>
                  <atom elementType="C" id="a11" x3="0.021911" y3="1.283313" z3="2.431947"/>
                  <atom elementType="H" id="a12" x3="-1.055501" y3="1.451991" z3="2.447847"/>
                  <atom elementType="H" id="a13" x3="0.655034" y3="2.16514" z3="2.552363"/>
                  <atom elementType="H" id="a14" x3="-3.154725" y3="-1.166873" z3="1.77961"/>
                  <atom elementType="C" id="a15" x3="-2.794626" y3="-1.144695" z3="0.729828"/>
                  <atom elementType="H" id="a16" x3="-2.240805" y3="-2.074482" z3="0.548196"/>
                  <atom elementType="H" id="a17" x3="-3.697052" y3="-1.142353" z3="0.087603"/>
                  <atom elementType="H" id="a18" x3="-3.623626" y3="1.240721" z3="-0.007546"/>
                  <atom elementType="C" id="a19" x3="-2.74849" y3="1.212403" z3="0.670906"/>
                  <atom elementType="H" id="a20" x3="-3.15084" y3="1.270839" z3="1.703733"/>
                  <atom elementType="H" id="a21" x3="-2.143015" y3="2.109836" z3="0.495727"/>
                  <atom elementType="H" id="a22" x3="3.849029" y3="1.092647" z3="0.536798"/>
                  <atom elementType="C" id="a23" x3="3.309332" y3="0.17995" z3="0.865737"/>
                  <atom elementType="H" id="a24" x3="4.034169" y3="-0.655398" z3="0.778873"/>
                  <atom elementType="H" id="a25" x3="3.088728" y3="0.309305" z3="1.931273"/>
                  <atom elementType="H" id="a26" x3="2.996582" y3="0.837463" z3="-1.655128"/>
                  <atom elementType="C" id="a27" x3="2.549058" y3="-0.119712" z3="-1.320551"/>
                  <atom elementType="H" id="a28" x3="3.312776" y3="-0.908262" z3="-1.471792"/>
                  <atom elementType="H" id="a29" x3="1.706806" y3="-0.339768" z3="-1.990166"/>
                  <atom elementType="H" id="a30" x3="1.579479" y3="-2.633615" z3="-0.13811"/>
                  <atom elementType="C" id="a31" x3="0.758433" y3="-2.85315" z3="-0.833908"/>
                  <atom elementType="H" id="a32" x3="1.201594" y3="-3.110091" z3="-1.816384"/>
                  <atom elementType="H" id="a33" x3="0.229249" y3="-3.754808" z3="-0.467332"/>
                  <atom elementType="H" id="a34" x3="-1.74185" y3="-2.879501" z3="-1.712074"/>
                  <atom elementType="C" id="a35" x3="-1.165467" y3="-1.957018" z3="-1.925523"/>
                  <atom elementType="H" id="a36" x3="-1.874601" y3="-1.119552" z3="-1.962322"/>
                  <atom elementType="H" id="a37" x3="-0.72822" y3="-2.077782" z3="-2.936426"/>
                  <atom elementType="C" id="a38" x3="-1.055994" y3="1.893278" z3="-1.881275"/>
                  <atom elementType="H" id="a39" x3="-0.595991" y3="2.082043" z3="-2.871737"/>
                  <atom elementType="H" id="a40" x3="-1.653465" y3="2.794416" z3="-1.631673"/>
                  <atom elementType="H" id="a41" x3="-1.754799" y3="1.053342" z3="-1.993323"/>
                  <atom elementType="H" id="a42" x3="0.306254" y3="3.589995" z3="-0.227255"/>
                  <atom elementType="C" id="a43" x3="0.830411" y3="2.737338" z3="-0.707201"/>
                  <atom elementType="H" id="a44" x3="1.2254" y3="3.106733" z3="-1.674478"/>
                  <atom elementType="H" id="a45" x3="1.68447" y3="2.467015" z3="-0.071719"/>
               </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,-.0952,.2178;-.1379,-1.7251,-.9426;-1.973,.0139,.4757;2.1348,-.0522,.0708;-.0441,1.6073,-.8969;.0017,-1.2298,2.3466;-1.065,-1.4001,2.5122;.6365,-2.1071,2.4991;.573,.0303,2.6361;1.6508,.017,2.8168;.0219,1.2833,2.4319;-1.0555,1.452,2.4478;.655,2.1651,2.5524;-3.1547,-1.1669,1.7796;-2.7946,-1.1447,.7298;-2.2408,-2.0745,.5482;-3.6971,-1.1424,.0876;-3.6236,1.2407,-.0075;-2.7485,1.2124,.6709;-3.1508,1.2708,1.7037;-2.143,2.1098,.4957;3.849,1.0926,.5368;3.3093,.1799,.8657;4.0342,-.6554,.7789;3.0887,.3093,1.9313;2.9966,.8375,-1.6551;2.5491,-.1197,-1.3206;3.3128,-.9083,-1.4718;1.7068,-.3398,-1.9902;1.5795,-2.6336,-.1381;.7584,-2.8531,-.8339;1.2016,-3.1101,-1.8164;.2292,-3.7548,-.4673;-1.7418,-2.8795,-1.7121;-1.1655,-1.957,-1.9255;-1.8746,-1.1196,-1.9623;-.7282,-2.0778,-2.9364;-1.056,1.8933,-1.8813;-.596,2.082,-2.8717;-1.6535,2.7944,-1.6317;-1.7548,1.0533,-1.9933;.3063,3.59,-.2273;.8304,2.7373,-.7072;1.2254,3.1067,-1.6745;1.6845,2.467,-.0717;/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_5_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">1448.4605865549 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">0.019 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">0.015 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.036 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">
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               </property>
            </propertyList>
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               <atomArray>
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                  <atom elementType="N" id="a3" x3="-1.972963" y3="0.013933" z3="0.475664"/>
                  <atom elementType="N" id="a4" x3="2.13477" y3="-0.052203" z3="0.070755"/>
                  <atom elementType="N" id="a5" x3="-0.044087" y3="1.607349" z3="-0.896913"/>
                  <atom elementType="C" id="a6" x3="0.001681" y3="-1.229752" z3="2.346576"/>
                  <atom elementType="H" id="a7" x3="-1.065045" y3="-1.400107" z3="2.512222"/>
                  <atom elementType="H" id="a8" x3="0.636498" y3="-2.107089" z3="2.499065"/>
                  <atom elementType="C" id="a9" x3="0.57304" y3="0.03035" z3="2.636051"/>
                  <atom elementType="H" id="a10" x3="1.650835" y3="0.017042" z3="2.816788"/>
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                  <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,-.0952,.2178;-.1379,-1.7251,-.9426;-1.973,.0139,.4757;2.1348,-.0522,.0708;-.0441,1.6073,-.8969;.0017,-1.2298,2.3466;-1.065,-1.4001,2.5122;.6365,-2.1071,2.4991;.573,.0303,2.6361;1.6508,.017,2.8168;.0219,1.2833,2.4319;-1.0555,1.452,2.4478;.655,2.1651,2.5524;-3.1547,-1.1669,1.7796;-2.7946,-1.1447,.7298;-2.2408,-2.0745,.5482;-3.6971,-1.1424,.0876;-3.6236,1.2407,-.0075;-2.7485,1.2124,.6709;-3.1508,1.2708,1.7037;-2.143,2.1098,.4957;3.849,1.0926,.5368;3.3093,.1799,.8657;4.0342,-.6554,.7789;3.0887,.3093,1.9313;2.9966,.8375,-1.6551;2.5491,-.1197,-1.3206;3.3128,-.9083,-1.4718;1.7068,-.3398,-1.9902;1.5795,-2.6336,-.1381;.7584,-2.8531,-.8339;1.2016,-3.1101,-1.8164;.2292,-3.7548,-.4673;-1.7418,-2.8795,-1.7121;-1.1655,-1.957,-1.9255;-1.8746,-1.1196,-1.9623;-.7282,-2.0778,-2.9364;-1.056,1.8933,-1.8813;-.596,2.082,-2.8717;-1.6535,2.7944,-1.6317;-1.7548,1.0533,-1.9933;.3063,3.59,-.2273;.8304,2.7373,-.7072;1.2254,3.1067,-1.6745;1.6845,2.467,-.0717;/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">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1448.46058655</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2159.85484893</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-3860.92660049</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">1701.07175156</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-1377.67846632</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">666.28420395</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.06770393</scalar>
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                     <scalar dataType="xsd:double" dictRef="cc:alphae">67.999968604127</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">67.999968604127</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">135.999937208254</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-74.519001376305</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-4.567645567611</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-79.086646943917</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">-391.1454 -391.1157 -390.8466 -390.7673 -278.9698 -278.8768 -278.8757 -278.8573 -278.8465 -278.8076 -278.7947 -278.6971 -278.6927 -277.9624 -277.6701 -75.0044 -40.6052 -40.5323 -40.4600 -24.6952 -24.4208 -24.2654 -24.1765 -21.9282 -19.5054 -19.3889 -19.1555 -19.1292 -18.3508 -16.7622 -16.6166 -16.4105 -16.3751 -15.1722 -13.4833 -13.1145 -13.0048 -12.9602 -12.8769 -12.7273 -12.4912 -12.3178 -12.2708 -12.1553 -12.0462 -12.0001 -11.8764 -11.7965 -10.7703 -10.6021 -10.5409 -10.4012 -10.3799 -10.1979 -10.1115 -9.9484 -9.8935 -9.8015 -9.7631 -9.2809 -9.1338 -8.4643 -8.0300 -6.6050 -6.5168 -6.1399 -6.0090 -5.1349 -1.1345 -0.3521 0.0086 0.9100 1.4063 1.7635 1.8794 1.9879 2.5207 2.7442 2.7954 3.1337 3.1827 3.3681 3.4298 3.6451 3.7127 3.8120 4.0449 4.1501 4.1949 4.3035 4.5073 4.5836 4.6871 4.8065 4.8814 5.0165 5.0472 5.2026 5.2867 5.5259 5.5716 5.7586 5.8057 6.0510 6.3163 6.9160 7.1025 7.1750 7.4014 7.6308 7.7025 8.0382 8.1717 8.5192 8.7708 8.8682 9.5694 9.6861 10.4009 10.4732 10.7528 11.2742 11.5413 11.7943 11.8120 12.4696 12.8507 13.0875 13.3231 13.9346 14.1044 14.2942 14.4231 14.5791 14.7837 14.8637 15.4761 16.0121 16.1953 16.3878 16.4831 16.7101 16.9002 17.0447 17.1396 17.2095 17.3982 17.6558 17.7004 17.8051 17.9903 18.0680 18.2276 18.3689 18.5058 18.5611 18.7221 18.8913 18.9929 19.1313 19.1536 19.2417 19.3612 19.4601 19.6152 19.6756 20.0872 20.1982 20.4523 20.5210 20.6680 20.8871 20.9378 21.0358 21.1862 21.2246 21.5277 21.6330 22.0890 22.4090 22.5227 22.5709 22.9760 23.1521 23.3771 23.6071 23.7674 23.9761 24.6605 24.8588 24.9950 25.4353 25.8110 25.9461 26.5589 26.7143 27.0568 27.5520 27.7934 27.8314 28.1099 29.0042 29.2662 29.3615 30.1096 30.3879 31.2686 31.6245 32.2231 32.4436 32.7444 32.8162 33.1036 33.4350 33.8228 33.8850 34.3679 34.6210 34.9053 35.1291 35.8050 36.0455 36.5762 36.8277 37.2304 37.7229 37.9856 38.7151 38.9295 39.6035 39.8530 40.2562 40.8745 41.1768 41.5751 41.7428 42.3089 42.3980 42.5736 42.7682 42.9717 43.1495 43.7474 43.8535 44.2266 44.3357 44.4387 45.1603 45.5628 46.1109 46.2964 46.5665 46.7717 46.9670 47.2162 47.7864 47.8427 48.2144 48.4003 48.5991 48.8574 49.2395 49.3631 49.5401 49.6833 49.8246 49.9881 50.0482 50.1088 50.2522 50.4824 50.5562 50.6160 50.7305 50.8159 51.2552 51.3054 51.4814 51.6191 51.8553 51.9504 52.0022 52.0334 52.3682 52.5417 52.7038 52.8249 52.9425 53.1705 53.5607 53.7223 53.9536 54.1043 55.8323 56.2062 56.4866 56.5912 56.9425 57.1755 57.3790 58.3266 58.8745 59.5822 59.9013 60.1660 60.3403 60.5168 60.6842 61.0207 61.0414 61.2659 61.3925 61.6417 61.8188 62.0947 62.5264 62.6449 62.7892 63.2251 63.5461 63.9237 64.0226 64.2390 65.5599 65.9098 66.2002 66.8879 67.0563 67.2702 67.6296 67.7427 67.7608 68.5502 68.8641 69.8763 71.7883 71.8840 72.2954 72.4263 72.4975 72.6015 72.6565 72.7218 72.7888 72.9715 73.3625 73.7834 73.9339 74.0240 74.1221 74.4234 74.4918 75.8094 76.3022 77.0230 77.7360 78.9947 79.2663 79.3407 79.5779 79.6977 79.8629 79.9691 80.0188 80.3411 80.5278 80.6407 81.2471 81.3096 81.7461 82.8221 82.8561 83.1450 83.3505 83.4441 85.1360 85.6867 85.8417 86.3001 86.5682 86.6170 86.7718 86.9975 89.6060 90.8204 1926.0667 17512.3379</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">0.840938 -0.630711 -0.603513 -0.641970 -0.621358 -0.176683 0.081819 0.065857 -0.205210 0.071744 -0.089366 0.083333 0.064071 0.040755 0.072434 0.076821 0.026888 0.025981 0.074336 0.039067 0.073306 0.025754 0.099924 0.029555 0.030626 0.025967 0.085267 0.022645 0.109186 0.093232 0.089869 0.028005 0.033614 0.026114 0.094640 0.070484 0.037218 0.096401 0.034650 0.017736 0.058404 0.027189 0.101552 0.023754 0.069677</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">-0.005864 -0.169509 -0.153592 -0.201095 -0.178907 -0.163643 0.051743 0.043230 0.007651 0.050186 -0.117657 0.050789 0.039283 0.019442 0.017691 0.041614 0.018975 0.018915 0.015653 0.018608 0.039199 0.013597 0.013548 0.016175 0.020323 0.018357 0.025584 0.016868 0.049410 0.046504 0.025207 0.017801 0.020056 0.015575 0.022708 0.037719 0.021020 0.019592 0.019860 0.010272 0.035041 0.015094 0.021568 0.015820 0.039591</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">12.1591 7.6307 7.6035 7.6420 7.6214 6.1767 0.9182 0.9341 6.2052 0.9283 6.0894 0.9167 0.9359 0.9592 5.9276 0.9232 0.9731 0.9740 5.9257 0.9609 0.9267 0.9742 5.9001 0.9704 0.9694 0.9740 5.9147 0.9774 0.8908 0.9068 5.9101 0.9720 0.9664 0.9739 5.9054 0.9295 0.9628 5.9036 0.9654 0.9823 0.9416 0.9728 5.8984 0.9762 0.9303</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">0.8409 -0.6307 -0.6035 -0.6420 -0.6214 -0.1767 0.0818 0.0659 -0.2052 0.0717 -0.0894 0.0833 0.0641 0.0408 0.0724 0.0768 0.0269 0.0260 0.0743 0.0391 0.0733 0.0258 0.0999 0.0296 0.0306 0.0260 0.0853 0.0226 0.1092 0.0932 0.0899 0.0280 0.0336 0.0261 0.0946 0.0705 0.0372 0.0964 0.0346 0.0177 0.0584 0.0272 0.1016 0.0238 0.0697</array>
                     <array dataType="xsd:double" dictRef="o:va" size="45">6.2593 3.1288 3.1200 3.0408 3.1207 3.8089 0.9869 0.9620 4.0768 0.9734 3.8528 0.9896 0.9639 0.9805 3.9030 0.9867 0.9843 0.9847 3.9150 0.9795 0.9870 0.9811 3.9257 0.9772 0.9895 0.9834 3.8913 0.9780 0.9772 0.9815 3.8945 0.9819 0.9795 0.9818 3.9072 0.9913 0.9779 3.9128 0.9762 0.9814 0.9928 0.9798 3.8952 0.9810 0.9862</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="45">6.2593 3.1288 3.1200 3.0408 3.1207 3.8089 0.9869 0.9620 4.0768 0.9734 3.8528 0.9896 0.9639 0.9805 3.9030 0.9867 0.9843 0.9847 3.9150 0.9795 0.9870 0.9811 3.9257 0.9772 0.9895 0.9834 3.8913 0.9780 0.9772 0.9815 3.8945 0.9819 0.9795 0.9818 3.9072 0.9913 0.9779 3.9128 0.9762 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">1.0373 1.0495 0.9561 1.0175 0.5829 0.2797 0.4416 0.9725 0.9839 0.9814 0.9897 1.0037 0.9643 0.9907 0.9799 0.8973 0.9120 1.2879 0.9431 1.4778 0.9002 0.9196 0.9469 0.9589 0.9552 0.9557 0.9469 0.9602 0.9504 0.9554 0.9580 0.9478 0.9530 0.9305 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">-0.054880665</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-711.449143040330</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-5.34060 5.19311 -0.14750 8.50630 -8.59013 -0.08383 -17.08973 16.64161 -0.44812</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.47916</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">1.21793</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">-711.44914304</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.39867420</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.02054004</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">-711.02709626</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02337259</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.39867420</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.42204678</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-711.02709626</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-711.02615205</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">0.03635472</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01549700</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02082868</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07268040</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-711.02615205</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.07268040</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-711.09883245</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.35031059</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
