<?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="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="60">1 2 2 2 2 2 3 4 4 4 3 4 4 4 4 3 4 4 4 3 4 4 3 4 4 4 4 3 4 4 3 4 3 4 4 4 3 4 4 4 4 3 4 4 3 4 3 4 4 4 4 3 3 4 4 3 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>
               <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="0.509739"
                        y3="-0.262787"
                        z3="-0.081594"/>
                  <atom elementType="N"
                        id="a2"
                        x3="1.316468"
                        y3="-0.614256"
                        z3="1.738745"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.166686"
                        y3="0.643098"
                        z3="-0.876719"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.505163"
                        y3="-2.205158"
                        z3="-0.703136"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.577685"
                        y3="1.566761"
                        z3="0.263469"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.554987"
                        y3="-0.391819"
                        z3="0.342092"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.350698"
                        y3="0.176094"
                        z3="2.394264"/>
                  <atom elementType="H"
                        id="a8"
                        x3="3.133922"
                        y3="-0.482665"
                        z3="2.826782"/>
                  <atom elementType="H"
                        id="a9"
                        x3="2.821094"
                        y3="0.858996"
                        z3="1.671274"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.930996"
                        y3="0.784284"
                        z3="3.223737"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.706507"
                        y3="-1.570424"
                        z3="2.657671"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.032775"
                        y3="-2.193287"
                        z3="2.128948"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.47651"
                        y3="-2.240334"
                        z3="3.096701"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.19148"
                        y3="-1.056762"
                        z3="3.496584"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.226676"
                        y3="-1.110608"
                        z3="-0.315978"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.369756"
                        y3="-0.190749"
                        z3="-0.906764"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.24171"
                        y3="0.350187"
                        z3="-0.479989"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.630615"
                        y3="-0.489671"
                        z3="-1.943892"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.597714"
                        y3="1.668576"
                        z3="-2.68693"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.385532"
                        y3="1.87329"
                        z3="-1.615386"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.254966"
                        y3="2.433091"
                        z3="-1.208882"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.503468"
                        y3="2.526715"
                        z3="-1.562012"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.460513"
                        y3="-2.808008"
                        z3="-1.612896"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.963067"
                        y3="-3.681228"
                        z3="-1.143804"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.227644"
                        y3="-2.074093"
                        z3="-1.893805"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.034223"
                        y3="-3.17098"
                        z3="-2.538727"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.978731"
                        y3="-4.078891"
                        z3="0.188014"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.483985"
                        y3="-3.19917"
                        z3="-0.265635"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.090541"
                        y3="-3.569819"
                        z3="-1.118907"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.165555"
                        y3="-2.770727"
                        z3="0.485904"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.402195"
                        y3="3.015639"
                        z3="0.292916"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.252445"
                        y3="3.382011"
                        z3="-0.749319"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.856451"
                        y3="3.351056"
                        z3="1.10745"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.719405"
                        y3="2.767456"
                        z3="0.751502"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.10055"
                        y3="4.425377"
                        z3="1.032939"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.693284"
                        y3="3.097603"
                        z3="2.169767"/>
                  <atom elementType="C"
                        id="a37"
                        x3="-1.616223"
                        y3="3.764182"
                        z3="0.867191"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.405877"
                        y3="4.847415"
                        z3="0.888578"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.525162"
                        y3="3.609997"
                        z3="0.262712"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.822658"
                        y3="3.434592"
                        z3="1.90147"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.46089"
                        y3="-2.251563"
                        z3="0.096948"/>
                  <atom elementType="C"
                        id="a42"
                        x3="-3.763006"
                        y3="-1.463305"
                        z3="-0.237424"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.31736"
                        y3="-0.50961"
                        z3="-0.269222"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.438212"
                        y3="-1.705095"
                        z3="-1.261548"/>
                  <atom elementType="C"
                        id="a45"
                        x3="-2.565621"
                        y3="-1.374786"
                        z3="0.726198"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-2.047209"
                        y3="-2.35114"
                        z3="0.708604"/>
                  <atom elementType="C"
                        id="a47"
                        x3="-3.054465"
                        y3="-1.129714"
                        z3="2.16887"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.203164"
                        y3="-1.086148"
                        z3="2.867061"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.605123"
                        y3="-0.174517"
                        z3="2.241489"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-3.737506"
                        y3="-1.935397"
                        z3="2.492624"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-2.678271"
                        y3="1.416758"
                        z3="0.791336"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-1.810585"
                        y3="0.964911"
                        z3="0.286897"/>
                  <atom elementType="C"
                        id="a53"
                        x3="-0.433575"
                        y3="0.500275"
                        z3="-2.504195"/>
                  <atom elementType="H"
                        id="a54"
                        x3="0.065498"
                        y3="1.474313"
                        z3="-2.532668"/>
                  <atom elementType="H"
                        id="a55"
                        x3="0.0537"
                        y3="-0.285192"
                        z3="-3.098382"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-1.82274"
                        y3="0.477647"
                        z3="-2.353814"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-2.331283"
                        y3="-0.469887"
                        z3="-2.58505"/>
                  <atom elementType="C"
                        id="a58"
                        x3="-2.58356"
                        y3="1.4448"
                        z3="-1.676292"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-2.231854"
                        y3="2.4839"
                        z3="-1.668418"/>
                  <atom elementType="H"
                        id="a60"
                        x3="-3.673284"
                        y3="1.329012"
                        z3="-1.634583"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a5 a52" order="S"/>
                  <bond atomRefs2="a6 a45" order="S"/>
                  <bond atomRefs2="a6 a52" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a31 a37" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a37 a40" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
               </bondArray>
               <formula concise="C16H38N5Ta">
                  <atomArray count="16 38 5 1" elementType="C H N Ta"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.1525999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,42,47,52,31,45,5,6;53,58,56;7,11,2;16,20,3;23,28,4;1/E:(1,2,3,4)(6,7)(8,9);4*(1,2);/CRV:5.3,8-1,9-1;1.3,2.3,3.3;3*3-1;/rA:60nTaNNNNNCHHHCHHHHCHHHCHHCHHHHCHHCHCHHHCHHHHCHHCHCHHHHC3C3HHC3HC3HH/rB:s1;s1;s1;s1;s1;s2;s7;s7;s7;s2;s11;s11;s11;;s3s15;s16;s16;;s3s19;s20;s20;s4;s23;s23;s23;;s4s27;s28;s28;s5;s31;s31;s33;s33;s33;s31;s37;s37;s37;;s41;s42;s42;s6s42;s45;s45;s47;s47;s47;;s5s6s51;;s53;s53;s53;s56;s56;s58;s58;/rC:.5097,-.2628,-.0816;1.3165,-.6143,1.7387;2.1667,.6431,-.8767;.5052,-2.2052,-.7031;-.5777,1.5668,.2635;-1.555,-.3918,.3421;2.3507,.1761,2.3943;3.1339,-.4827,2.8268;2.8211,.859,1.6713;1.931,.7843,3.2237;.7065,-1.5704,2.6577;-.0328,-2.1933,2.1289;1.4765,-2.2403,3.0967;.1915,-1.0568,3.4966;3.2267,-1.1106,-.316;3.3698,-.1907,-.9068;4.2417,.3502,-.48;3.6306,-.4897,-1.9439;2.5977,1.6686,-2.6869;2.3855,1.8733,-1.6154;3.255,2.4331,-1.2089;1.5035,2.5267,-1.562;-.4605,-2.808,-1.6129;-.9631,-3.6812,-1.1438;-1.2276,-2.0741,-1.8938;.0342,-3.171,-2.5387;.9787,-4.0789,.188;1.484,-3.1992,-.2656;2.0905,-3.5698,-1.1189;2.1656,-2.7707,.4859;-.4022,3.0156,.2929;-.2524,3.382,-.7493;.8565,3.3511,1.1075;1.7194,2.7675,.7515;1.1005,4.4254,1.0329;.6933,3.0976,2.1698;-1.6162,3.7642,.8672;-1.4059,4.8474,.8886;-2.5252,3.61,.2627;-1.8227,3.4346,1.9015;-4.4609,-2.2516,.0969;-3.763,-1.4633,-.2374;-4.3174,-.5096,-.2692;-3.4382,-1.7051,-1.2615;-2.5656,-1.3748,.7262;-2.0472,-2.3511,.7086;-3.0545,-1.1297,2.1689;-2.2032,-1.0861,2.8671;-3.6051,-.1745,2.2415;-3.7375,-1.9354,2.4926;-2.6783,1.4168,.7913;-1.8106,.9649,.2869;-.4336,.5003,-2.5042;.0655,1.4743,-2.5327;.0537,-.2852,-3.0984;-1.8227,.4776,-2.3538;-2.3313,-.4699,-2.585;-2.5836,1.4448,-1.6763;-2.2319,2.4839,-1.6684;-3.6733,1.329,-1.6346;/R:/0/N:33,37,42,47,7,11,16,20,23,28,52,31,45,2,3,4,5,6,1;53,58,56/E:(1,2,3,4)(5,6,7,8,9,10)(12,13)(14,15,16)(17,18);(1,2)/CRV:11.3;1.3,2.3,3.3</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">1536</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-16-ts-opt_pbe0</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">516</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2355.0603766421 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">1.152e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.051 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.026 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.080 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="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">1536</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-16-ts-opt_pbe0</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">182</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">516</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2371.9888065384 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.082e-03</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.055 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">0.027 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.085 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="11">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 OptTS TightOpt Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">calc_hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">recalc_hess 10</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.2</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 600</scalar>
                     </module>
                     <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:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ta"
                              id="a1"
                              x3="0.508682"
                              y3="-0.263374"
                              z3="-0.093873"/>
                        <atom elementType="N"
                              id="a2"
                              x3="1.29758"
                              y3="-0.605815"
                              z3="1.719618"/>
                        <atom elementType="N"
                              id="a3"
                              x3="2.158285"
                              y3="0.629919"
                              z3="-0.874806"/>
                        <atom elementType="N"
                              id="a4"
                              x3="0.50185"
                              y3="-2.192002"
                              z3="-0.705599"/>
                        <atom elementType="N"
                              id="a5"
                              x3="-0.576592"
                              y3="1.558782"
                              z3="0.258705"/>
                        <atom elementType="N"
                              id="a6"
                              x3="-1.546855"
                              y3="-0.386833"
                              z3="0.335344"/>
                        <atom elementType="C"
                              id="a7"
                              x3="2.319182"
                              y3="0.177915"
                              z3="2.367724"/>
                        <atom elementType="H"
                              id="a8"
                              x3="3.101112"
                              y3="-0.473847"
                              z3="2.805414"/>
                        <atom elementType="H"
                              id="a9"
                              x3="2.797426"
                              y3="0.860124"
                              z3="1.653367"/>
                        <atom elementType="H"
                              id="a10"
                              x3="1.903162"
                              y3="0.788562"
                              z3="3.193377"/>
                        <atom elementType="C"
                              id="a11"
                              x3="0.693554"
                              y3="-1.549247"
                              z3="2.629483"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.043773"
                              y3="-2.180538"
                              z3="2.113742"/>
                        <atom elementType="H"
                              id="a13"
                              x3="1.45843"
                              y3="-2.216344"
                              z3="3.074194"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.17737"
                              y3="-1.038861"
                              z3="3.466086"/>
                        <atom elementType="H"
                              id="a15"
                              x3="3.218485"
                              y3="-1.117341"
                              z3="-0.322301"/>
                        <atom elementType="C"
                              id="a16"
                              x3="3.348243"
                              y3="-0.193431"
                              z3="-0.903867"/>
                        <atom elementType="H"
                              id="a17"
                              x3="4.2187"
                              y3="0.341637"
                              z3="-0.474386"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.616819"
                              y3="-0.487902"
                              z3="-1.937232"/>
                        <atom elementType="H"
                              id="a19"
                              x3="2.591928"
                              y3="1.657927"
                              z3="-2.668419"/>
                        <atom elementType="C"
                              id="a20"
                              x3="2.377172"
                              y3="1.851374"
                              z3="-1.598319"/>
                        <atom elementType="H"
                              id="a21"
                              x3="3.244339"
                              y3="2.40863"
                              z3="-1.191522"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.504215"
                              y3="2.512245"
                              z3="-1.547635"/>
                        <atom elementType="C"
                              id="a23"
                              x3="-0.451444"
                              y3="-2.795715"
                              z3="-1.602535"/>
                        <atom elementType="H"
                              id="a24"
                              x3="-0.95028"
                              y3="-3.667829"
                              z3="-1.134432"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-1.226026"
                              y3="-2.077815"
                              z3="-1.891994"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.038575"
                              y3="-3.162092"
                              z3="-2.525987"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.974141"
                              y3="-4.050303"
                              z3="0.185707"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.472414"
                              y3="-3.170184"
                              z3="-0.26752"/>
                        <atom elementType="H"
                              id="a29"
                              x3="2.083493"
                              y3="-3.543806"
                              z3="-1.112487"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.15306"
                              y3="-2.750567"
                              z3="0.485533"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.404282"
                              y3="2.992882"
                              z3="0.296578"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-0.256646"
                              y3="3.368065"
                              z3="-0.740227"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.843505"
                              y3="3.333141"
                              z3="1.103655"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.712478"
                              y3="2.765176"
                              z3="0.747427"/>
                        <atom elementType="H"
                              id="a35"
                              x3="1.077675"
                              y3="4.406613"
                              z3="1.037383"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.686616"
                              y3="3.073399"
                              z3="2.162297"/>
                        <atom elementType="C"
                              id="a37"
                              x3="-1.607993"
                              y3="3.733667"
                              z3="0.87069"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-1.400257"
                              y3="4.813657"
                              z3="0.897288"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.518059"
                              y3="3.585998"
                              z3="0.272414"/>
                        <atom elementType="H"
                              id="a40"
                              x3="-1.812684"
                              y3="3.403408"
                              z3="1.901821"/>
                        <atom elementType="H"
                              id="a41"
                              x3="-4.436224"
                              y3="-2.234504"
                              z3="0.113572"/>
                        <atom elementType="C"
                              id="a42"
                              x3="-3.741423"
                              y3="-1.451054"
                              z3="-0.22642"/>
                        <atom elementType="H"
                              id="a43"
                              x3="-4.297427"
                              y3="-0.50193"
                              z3="-0.26144"/>
                        <atom elementType="H"
                              id="a44"
                              x3="-3.429271"
                              y3="-1.698104"
                              z3="-1.249612"/>
                        <atom elementType="C"
                              id="a45"
                              x3="-2.54755"
                              y3="-1.35781"
                              z3="0.721785"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-2.034452"
                              y3="-2.334633"
                              z3="0.70311"/>
                        <atom elementType="C"
                              id="a47"
                              x3="-3.027275"
                              y3="-1.118303"
                              z3="2.155003"/>
                        <atom elementType="H"
                              id="a48"
                              x3="-2.177411"
                              y3="-1.073475"
                              z3="2.850057"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-3.578513"
                              y3="-0.16767"
                              z3="2.234171"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-3.706022"
                              y3="-1.921137"
                              z3="2.482471"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-2.661855"
                              y3="1.408688"
                              z3="0.778875"/>
                        <atom elementType="C"
                              id="a52"
                              x3="-1.789697"
                              y3="0.955783"
                              z3="0.287709"/>
                        <atom elementType="C"
                              id="a53"
                              x3="-0.428176"
                              y3="0.491023"
                              z3="-2.471836"/>
                        <atom elementType="H"
                              id="a54"
                              x3="0.066384"
                              y3="1.463294"
                              z3="-2.516521"/>
                        <atom elementType="H"
                              id="a55"
                              x3="0.050228"
                              y3="-0.292555"
                              z3="-3.070704"/>
                        <atom elementType="C"
                              id="a56"
                              x3="-1.812696"
                              y3="0.477791"
                              z3="-2.331146"/>
                        <atom elementType="H"
                              id="a57"
                              x3="-2.323782"
                              y3="-0.464178"
                              z3="-2.565654"/>
                        <atom elementType="C"
                              id="a58"
                              x3="-2.570864"
                              y3="1.443333"
                              z3="-1.674149"/>
                        <atom elementType="H"
                              id="a59"
                              x3="-2.216822"
                              y3="2.478452"
                              z3="-1.663474"/>
                        <atom elementType="H"
                              id="a60"
                              x3="-3.658066"
                              y3="1.327961"
                              z3="-1.637735"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a4" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a6" order="S"/>
                        <bond atomRefs2="a1 a5" order="S"/>
                        <bond atomRefs2="a2 a11" order="S"/>
                        <bond atomRefs2="a2 a7" order="S"/>
                        <bond atomRefs2="a3 a16" order="S"/>
                        <bond atomRefs2="a3 a20" order="S"/>
                        <bond atomRefs2="a4 a28" order="S"/>
                        <bond atomRefs2="a4 a23" order="S"/>
                        <bond atomRefs2="a5 a31" order="S"/>
                        <bond atomRefs2="a5 a52" order="S"/>
                        <bond atomRefs2="a6 a45" order="S"/>
                        <bond atomRefs2="a6 a52" order="S"/>
                        <bond atomRefs2="a7 a10" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a27 a28" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a31 a37" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a53 a56" order="S"/>
                        <bond atomRefs2="a53 a54" order="S"/>
                        <bond atomRefs2="a53 a55" order="S"/>
                        <bond atomRefs2="a56 a58" order="S"/>
                        <bond atomRefs2="a56 a57" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                     </bondArray>
                     <formula concise="C16H38N5Ta">
                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">443.1525999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,42,47,52,31,45,5,6;53,58,56;7,11,2;16,20,3;23,28,4;1/E:(1,2,3,4)(6,7)(8,9);4*(1,2);/CRV:5.3,8-1,9-1;1.3,2.3,3.3;3*3-1;/rA:60nTaNNNNNCHHHCHHHHCHHHCHHCHHHHCHHCHCHHHCHHHHCHHCHCHHHHC3C3HHC3HC3HH/rB:s1;s1;s1;s1;s1;s2;s7;s7;s7;s2;s11;s11;s11;;s3s15;s16;s16;;s3s19;s20;s20;s4;s23;s23;s23;;s4s27;s28;s28;s5;s31;s31;s33;s33;s33;s31;s37;s37;s37;;s41;s42;s42;s6s42;s45;s45;s47;s47;s47;;s5s6s51;;s53;s53;s53;s56;s56;s58;s58;/rC:.5087,-.2634,-.0939;1.2976,-.6058,1.7196;2.1583,.6299,-.8748;.5019,-2.192,-.7056;-.5766,1.5588,.2587;-1.5469,-.3868,.3353;2.3192,.1779,2.3677;3.1011,-.4738,2.8054;2.7974,.8601,1.6534;1.9032,.7886,3.1934;.6936,-1.5492,2.6295;-.0438,-2.1805,2.1137;1.4584,-2.2163,3.0742;.1774,-1.0389,3.4661;3.2185,-1.1173,-.3223;3.3482,-.1934,-.9039;4.2187,.3416,-.4744;3.6168,-.4879,-1.9372;2.5919,1.6579,-2.6684;2.3772,1.8514,-1.5983;3.2443,2.4086,-1.1915;1.5042,2.5122,-1.5476;-.4514,-2.7957,-1.6025;-.9503,-3.6678,-1.1344;-1.226,-2.0778,-1.892;.0386,-3.1621,-2.526;.9741,-4.0503,.1857;1.4724,-3.1702,-.2675;2.0835,-3.5438,-1.1125;2.1531,-2.7506,.4855;-.4043,2.9929,.2966;-.2566,3.3681,-.7402;.8435,3.3331,1.1037;1.7125,2.7652,.7474;1.0777,4.4066,1.0374;.6866,3.0734,2.1623;-1.608,3.7337,.8707;-1.4003,4.8137,.8973;-2.5181,3.586,.2724;-1.8127,3.4034,1.9018;-4.4362,-2.2345,.1136;-3.7414,-1.4511,-.2264;-4.2974,-.5019,-.2614;-3.4293,-1.6981,-1.2496;-2.5476,-1.3578,.7218;-2.0345,-2.3346,.7031;-3.0273,-1.1183,2.155;-2.1774,-1.0735,2.8501;-3.5785,-.1677,2.2342;-3.706,-1.9211,2.4825;-2.6619,1.4087,.7789;-1.7897,.9558,.2877;-.4282,.491,-2.4718;.0664,1.4633,-2.5165;.0502,-.2926,-3.0707;-1.8127,.4778,-2.3311;-2.3238,-.4642,-2.5657;-2.5709,1.4433,-1.6741;-2.2168,2.4785,-1.6635;-3.6581,1.328,-1.6377;/R:/0/N:33,37,42,47,7,11,16,20,23,28,52,31,45,2,3,4,5,6,1;53,58,56/E:(1,2,3,4)(5,6,7,8,9,10)(12,13)(14,15,16)(17,18);(1,2)/CRV:11.3;1.3,2.3,3.3</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="Ta"
                              id="a1"
                              x3="0.508909"
                              y3="-0.265455"
                              z3="-0.097767"/>
                        <atom elementType="N"
                              id="a2"
                              x3="1.294823"
                              y3="-0.603824"
                              z3="1.718378"/>
                        <atom elementType="N"
                              id="a3"
                              x3="2.158391"
                              y3="0.628344"
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                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a36" order="S"/>
                        <bond atomRefs2="a37 a38" order="S"/>
                        <bond atomRefs2="a37 a40" order="S"/>
                        <bond atomRefs2="a37 a39" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a42 a43" order="S"/>
                        <bond atomRefs2="a42 a44" order="S"/>
                        <bond atomRefs2="a42 a45" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a53 a55" order="S"/>
                        <bond atomRefs2="a53 a56" order="S"/>
                        <bond atomRefs2="a53 a54" order="S"/>
                        <bond atomRefs2="a56 a58" order="S"/>
                        <bond atomRefs2="a56 a57" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                     </bondArray>
                     <formula concise="C16H38N5Ta">
                        <atomArray count="16 38 5 1" elementType="C H N Ta"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">443.1525999999998</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,42,47,52,31,45,5,6;53,58,56;7,11,2;16,20,3;23,28,4;1/E:(1,2,3,4)(6,7)(8,9);4*(1,2);/CRV:5.3,8-1,9-1;1.3,2.3,3.3;3*3-1;/rA:60nTaNNNNNCHHHCHHHHCHHHCHHCHHHHCHHCHCHHHCHHHHCHHCHCHHHHC3C3HHC3HC3HH/rB:s1;s1;s1;s1;s1;s2;s7;s7;s7;s2;s11;s11;s11;;s3s15;s16;s16;;s3s19;s20;s20;s4;s23;s23;s23;;s4s27;s28;s28;s5;s31;s31;s33;s33;s33;s31;s37;s37;s37;;s41;s42;s42;s6s42;s45;s45;s47;s47;s47;;s5s6s51;;s53;s53;s53;s56;s56;s58;s58;/rC:.5092,-.2656,-.0988;1.2956,-.6028,1.7173;2.1579,.628,-.8805;.5036,-2.1959,-.7053;-.5738,1.5579,.2574;-1.5462,-.3883,.3309;2.3185,.1816,2.3634;3.0995,-.4697,2.8033;2.798,.8613,1.6475;1.9033,.7953,3.1872;.6893,-1.542,2.6306;-.0482,-2.175,2.1172;1.4528,-2.208,3.0792;.1729,-1.0276,3.4646;3.2195,-1.1218,-.3367;3.3499,-.1928,-.9102;4.2176,.3403,-.4728;3.6239,-.4789,-1.9445;2.5834,1.6614,-2.6734;2.3724,1.8518,-1.602;3.2401,2.4097,-1.1972;1.4986,2.5112,-1.5468;-.4467,-2.8003,-1.6056;-.9565,-3.6648,-1.1352;-1.2129,-2.0787,-1.9087;.0487,-3.1779,-2.5216;.9713,-4.0552,.1878;1.4719,-3.1738,-.2603;2.0905,-3.5458,-1.1005;2.1457,-2.7541,.4988;-.4036,2.9922,.302;-.2609,3.3725,-.7338;.8459,3.332,1.1066;1.7185,2.7776,.7381;1.0695,4.4085,1.0544;.6972,3.056,2.1622;-1.607,3.7285,.883;-1.401,4.8087,.914;-2.5185,3.5825,.2865;-1.8085,3.3934,1.9132;-4.4383,-2.2329,.1152;-3.7384,-1.4569,-.2312;-4.2898,-.5056,-.2799;-3.4233,-1.7175,-1.2502;-2.5474,-1.3578,.7204;-2.0341,-2.3346,.7079;-3.031,-1.1122,2.1514;-2.1825,-1.0565,2.8472;-3.5898,-.1655,2.2242;-3.704,-1.918,2.4832;-2.6614,1.4079,.7726;-1.7872,.9549,.2858;-.4308,.4836,-2.4725;.0719,1.4515,-2.5235;.038,-.3059,-3.0713;-1.8155,.4811,-2.329;-2.3345,-.457,-2.5622;-2.5653,1.4518,-1.6701;-2.2022,2.4838,-1.6561;-3.6532,1.3444,-1.6306;/R:/0/N:33,37,42,47,7,11,16,20,23,28,52,31,45,2,3,4,5,6,1;53,58,56/E:(1,2,3,4)(5,6,7,8,9,10)(12,13)(14,15,16)(17,18);(1,2)/CRV:11.3;1.3,2.3,3.3</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.716106895760</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.718992995844</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719014237165</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719015535142</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719015430558</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="60">Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="60">0.030300 -0.169683 -0.185945 -0.179990 -0.141985 -0.151849 0.025617 0.018044 0.039275 0.020835 0.027203 0.044702 0.018635 0.022225 0.045531 0.028760 0.019004 0.024260 0.022166 0.016784 0.017769 0.031563 0.023382 0.015770 0.037545 0.021469 0.018980 0.022315 0.021249 0.037502 0.023578 0.017152 -0.061264 0.037924 0.026930 0.030564 -0.072636 0.033355 0.029136 0.029336 0.028795 -0.069170 0.028118 0.026054 0.026650 0.030897 -0.070699 0.029836 0.024802 0.027913 0.012587 0.143087 -0.168899 0.039024 0.044773 0.013827 0.024635 -0.143763 0.020589 0.015438</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="60">12.0301 7.6356 7.6374 7.6269 7.4945 7.5166 5.9129 0.9688 0.9201 0.9590 5.9217 0.9194 0.9699 0.9528 0.9331 5.9030 0.9634 0.9591 0.9599 5.9180 0.9721 0.9390 5.8999 0.9726 0.9408 0.9641 0.9696 5.9239 0.9645 0.9168 6.0503 0.9479 6.0339 0.9480 0.9690 0.9608 6.0499 0.9587 0.9498 0.9585 0.9672 6.0197 0.9622 0.9626 6.0481 0.9543 6.0313 0.9600 0.9678 0.9653 0.9565 5.7426 6.1819 0.9428 0.9187 6.0095 0.9675 6.1129 0.9642 0.9722</array>
                     <array dataType="xsd:double" dictRef="o:za" size="60">13.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 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 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="60">0.9699 -0.6356 -0.6374 -0.6269 -0.4945 -0.5166 0.0871 0.0312 0.0799 0.0410 0.0783 0.0806 0.0301 0.0472 0.0669 0.0970 0.0366 0.0409 0.0401 0.0820 0.0279 0.0610 0.1001 0.0274 0.0592 0.0359 0.0304 0.0761 0.0355 0.0832 -0.0503 0.0521 -0.0339 0.0520 0.0310 0.0392 -0.0499 0.0413 0.0502 0.0415 0.0328 -0.0197 0.0378 0.0374 -0.0481 0.0457 -0.0313 0.0400 0.0322 0.0347 0.0435 0.2574 -0.1819 0.0572 0.0813 -0.0095 0.0325 -0.1129 0.0358 0.0278</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">6.1130 3.1234 3.0910 3.1161 3.0317 3.0044 3.8929 0.9783 0.9907 0.9793 3.8992 0.9884 0.9793 0.9807 0.9934 3.8848 0.9786 0.9758 0.9787 3.9284 0.9813 0.9938 3.9009 0.9817 1.0066 0.9769 0.9831 3.8922 0.9767 0.9828 4.1463 0.9579 3.9263 1.0193 0.9856 0.9979 3.9734 0.9880 0.9910 0.9917 0.9868 3.9364 0.9996 0.9990 4.1593 0.9600 3.9320 1.0047 0.9971 0.9870 0.9915 3.8683 3.8993 0.9826 0.9404 4.0517 0.9826 3.8757 0.9901 0.9807</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">6.1130 3.1234 3.0910 3.1161 3.0317 3.0044 3.8929 0.9783 0.9907 0.9793 3.8992 0.9884 0.9793 0.9807 0.9934 3.8848 0.9786 0.9758 0.9787 3.9284 0.9813 0.9938 3.9009 0.9817 1.0066 0.9769 0.9831 3.8922 0.9767 0.9828 4.1463 0.9579 3.9263 1.0193 0.9856 0.9979 3.9734 0.9880 0.9910 0.9917 0.9868 3.9364 0.9996 0.9990 4.1593 0.9600 3.9320 1.0047 0.9971 0.9870 0.9915 3.8683 3.8993 0.9826 0.9404 4.0517 0.9826 3.8757 0.9901 0.9807</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="60">0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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="61">1.0870 1.0216 1.0841 0.7324 0.8245 0.5169 0.9734 0.9728 0.9627 0.9948 0.9816 0.9716 0.9734 1.1817 0.9750 1.0956 0.9575 0.9475 0.9596 0.9495 0.9553 0.9550 0.9375 0.9522 0.9536 0.9564 0.9525 0.9621 0.9554 0.9537 0.9558 0.9568 0.9616 0.9500 0.9014 1.0690 1.0776 0.9574 0.9601 0.9594 0.9605 0.9547 0.9568 0.9593 0.9574 0.9598 1.0676 0.9248 1.0633 0.9624 0.9594 0.9621 0.9155 0.4780 0.8921 0.9037 1.4600 0.9349 1.4124 0.9339 0.9441</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="61">0 1 0 2 0 3 0 4 0 5 0 52 1 6 1 10 2 15 2 19 3 22 3 27 4 30 4 51 5 44 5 51 6 7 6 8 6 9 10 11 10 12 10 13 14 15 15 16 15 17 18 19 19 20 19 21 22 23 22 24 22 25 26 27 27 28 27 29 30 31 30 32 30 36 32 33 32 34 32 35 36 37 36 38 36 39 40 41 41 42 41 43 41 44 44 45 44 46 46 47 46 48 46 49 50 51 51 57 52 53 52 54 52 55 55 56 55 57 57 58 57 59</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="60">0.969945 -0.635583 -0.637416 -0.626892 -0.494479 -0.516602 0.087147 0.031203 0.079919 0.041008 0.078292 0.080647 0.030098 0.047201 0.066891 0.096956 0.036586 0.040861 0.040116 0.081974 0.027883 0.060997 0.100080 0.027419 0.059168 0.035858 0.030413 0.076054 0.035503 0.083157 -0.050305 0.052128 -0.033904 0.051974 0.031032 0.039186 -0.049947 0.041270 0.050198 0.041451 0.032812 -0.019693 0.037788 0.037372 -0.048066 0.045666 -0.031315 0.039966 0.032164 0.034669 0.043468 0.257369 -0.181902 0.057207 0.081341 -0.009476 0.032530 -0.112949 0.035768 0.027793</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="173">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="173">71.22 89.59 96.63 102.08 106.43 115.09 121.71 127.70 130.21 132.45 141.04 144.63 156.65 162.31 167.86 180.89 201.46 216.07 229.78 239.09 251.21 257.40 267.59 271.39 276.59 282.90 285.87 289.68 296.15 297.89 301.34 309.28 311.73 314.82 319.21 323.15 350.67 373.76 374.81 376.62 393.12 408.77 417.62 423.09 458.57 482.56 528.06 530.14 536.00 539.83 596.71 608.65 661.60 731.68 744.52 785.60 827.05 870.51 901.06 919.66 930.84 937.00 953.20 957.78 959.44 971.35 974.31 984.10 997.71 1017.04 1049.45 1066.89 1070.84 1071.57 1086.67 1089.47 1094.08 1097.09 1101.49 1113.32 1129.44 1152.19 1153.36 1154.58 1160.29 1175.38 1178.65 1181.57 1183.19 1207.73 1220.85 1258.52 1266.25 1267.27 1269.79 1272.50 1323.70 1330.04 1333.39 1343.61 1374.09 1375.35 1381.07 1390.89 1391.61 1404.26 1407.21 1410.27 1414.73 1430.59 1433.60 1439.29 1443.64 1446.88 1450.07 1452.34 1454.18 1455.57 1457.18 1459.02 1462.11 1463.12 1465.02 1466.02 1468.21 1470.10 1470.53 1473.52 1478.28 1480.70 1482.24 1485.79 1489.20 1493.27 1595.50 2937.17 2956.50 2957.64 2959.04 2960.39 2961.91 2965.07 3016.48 3018.22 3022.24 3024.98 3025.47 3026.52 3026.58 3029.50 3031.40 3033.44 3048.30 3111.53 3115.36 3116.04 3118.42 3119.39 3122.99 3123.52 3123.88 3128.20 3133.06 3134.40 3134.60 3143.02 3147.43 3147.88 3153.86 3156.38 3172.32 3212.57 3220.96</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="173">0.000034 0.000099 0.000063 0.000406 0.000427 0.000158 0.000130 0.000099 0.000912 0.000313 0.001034 0.000246 0.002507 0.001569 0.002196 0.000592 0.000863 0.000653 0.002296 0.000025 0.000319 0.000051 0.001088 0.000254 0.000162 0.000059 0.000547 0.000066 0.000606 0.001046 0.000841 0.000314 0.000483 0.001000 0.001612 0.002904 0.000030 0.002641 0.000657 0.001844 0.001692 0.001999 0.002370 0.001725 0.000235 0.002123 0.000524 0.005348 0.004045 0.004497 0.001279 0.004671 0.000808 0.001494 0.004575 0.001165 0.000796 0.000799 0.007453 0.000012 0.000077 0.000090 0.000115 0.000264 0.010327 0.001659 0.009286 0.010400 0.000859 0.001104 0.000165 0.000296 0.000317 0.000330 0.000423 0.000055 0.000066 0.000080 0.001142 0.000472 0.000507 0.000240 0.000317 0.000113 0.000250 0.001259 0.001626 0.000279 0.000519 0.004247 0.011199 0.000412 0.001547 0.001856 0.001819 0.000313 0.001865 0.002919 0.000072 0.000700 0.000816 0.000025 0.001171 0.001331 0.001064 0.000190 0.000024 0.000001 0.000060 0.000161 0.000336 0.000090 0.000170 0.003336 0.001157 0.000069 0.000046 0.000108 0.000351 0.000204 0.000251 0.000307 0.000960 0.000710 0.000202 0.000266 0.000374 0.000541 0.000446 0.000079 0.000425 0.000154 0.000164 0.000058 0.002267 0.000951 0.000206 0.000813 0.000121 0.005111 0.003777 0.003244 0.000897 0.001534 0.001209 0.000048 0.000309 0.000202 0.000149 0.000073 0.000601 0.000450 0.000261 0.000264 0.000231 0.000190 0.000157 0.000029 0.000053 0.001249 0.000388 0.000212 0.000135 0.000194 0.000289 0.000283 0.000148 0.000348 0.000232 0.000102 0.000072 0.000227 0.000157</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
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         <module dictRef="cc:finalization" id="finalization">
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                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
               </bondArray>
               <formula concise="C16H38N5Ta">
                  <atomArray count="16 38 5 1" elementType="C H N Ta"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">443.1525999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C7H15N2.C3H5.3C2H6N.Ta/c1-6(2)8-5-9-7(3)4;4*1-3-2;/h5-7H,1-4H3;3H,1-2H2;3*1-2H3;/q-2;;3*-1;+5/rC13H33N5Ta.C3H5/c1-12(2)17-11-18(13(3)4)19(17,14(5)6,15(7)8)16(9)10;1-3-2/h11-13H,1-10H3;3H,1-2H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,37,42,47,52,31,45,5,6;53,58,56;7,11,2;16,20,3;23,28,4;1/E:(1,2,3,4)(6,7)(8,9);4*(1,2);/CRV:5.3,8-1,9-1;1.3,2.3,3.3;3*3-1;/rA:60nTaNNNNNCHHHCHHHHCHHHCHHCHHHHCHHCHCHHHCHHHHCHHCHCHHHHC3C3HHC3HC3HH/rB:s1;s1;s1;s1;s1;s2;s7;s7;s7;s2;s11;s11;s11;;s3s15;s16;s16;;s3s19;s20;s20;s4;s23;s23;s23;;s4s27;s28;s28;s5;s31;s31;s33;s33;s33;s31;s37;s37;s37;;s41;s42;s42;s6s42;s45;s45;s47;s47;s47;;s5s6s51;;s53;s53;s53;s56;s56;s58;s58;/rC:.5093,-.2656,-.0988;1.2958,-.6026,1.7172;2.1579,.628,-.8807;.5036,-2.1959,-.7054;-.5738,1.5579,.2575;-1.5461,-.3884,.3311;2.3191,.1814,2.363;3.0997,-.4702,2.8032;2.7989,.8606,1.6469;1.9042,.7955,3.1867;.689,-1.5412,2.6308;-.0487,-2.1742,2.1176;1.4522,-2.2074,3.0797;.1726,-1.0264,3.4645;3.2192,-1.1222,-.3377;3.3497,-.1931,-.9109;4.2176,.3396,-.4735;3.6234,-.479,-1.9453;2.5837,1.6618,-2.6732;2.3726,1.8519,-1.6018;3.2403,2.4096,-1.1969;1.4989,2.5114,-1.5466;-.4466,-2.8001,-1.6058;-.9567,-3.6644,-1.1353;-1.2125,-2.0785,-1.9092;.049,-3.1781,-2.5216;.9706,-4.0549,.1886;1.4716,-3.1739,-.2599;2.0901,-3.5465,-1.0998;2.1455,-2.7541,.4991;-.4036,2.9922,.3022;-.2609,3.3725,-.7336;.8459,3.3319,1.1067;1.7184,2.7773,.7384;1.0698,4.4083,1.0545;.6971,3.0561,2.1624;-1.607,3.7285,.8831;-1.4009,4.8087,.9143;-2.5185,3.5825,.2866;-1.8085,3.3932,1.9133;-4.4374,-2.2341,.1147;-3.7377,-1.4578,-.2315;-4.2895,-.5068,-.2807;-3.4221,-1.7186,-1.2503;-2.5472,-1.3579,.7205;-2.0336,-2.3346,.7086;-3.0315,-1.1119,2.1512;-2.1833,-1.0556,2.8474;-3.5907,-.1654,2.2234;-3.7044,-1.9178,2.483;-2.6614,1.4078,.7729;-1.7872,.9549,.2861;-.431,.4843,-2.4725;.0715,1.4523,-2.5231;.0381,-.3049,-3.0716;-1.8157,.4814,-2.329;-2.3344,-.4568,-2.5623;-2.5656,1.4518,-1.6698;-2.2027,2.4838,-1.6556;-3.6535,1.3441,-1.6302;/R:/0/N:33,37,42,47,7,11,16,20,23,28,52,31,45,2,3,4,5,6,1;53,58,56/E:(1,2,3,4)(5,6,7,8,9,10)(12,13)(14,15,16)(17,18);(1,2)/CRV:11.3;1.3,2.3,3.3</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">-961.63699049</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2355.06037664</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3316.69736713</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-6006.81422344</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2690.11685631</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-1874.63059761</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">912.99360712</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05327900</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">90.999923515057</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">90.999923515057</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">181.999847030114</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-101.042652672738</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.096497675198</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-107.139150347936</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079116408</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">481.46</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-961.15402707</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.15308286</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">0.04503018</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01632881</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02109714</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08245613</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.15308286</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08245613</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-961.23553899</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.48056791</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.080003919</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079990150</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079987117</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079987499</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="516">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="516">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="516"
                            units="nonsi:electronvolt">-391.1964 -391.1159 -391.0602 -390.8319 -390.6352 -280.1113 -279.2030 -279.1574 -279.0288 -279.0075 -278.9996 -278.9316 -278.8621 -278.8211 -278.1459 -278.0804 -278.0618 -278.0138 -278.0028 -277.4318 -277.2731 -74.9736 -40.6021 -40.5098 -40.4370 -25.9537 -24.6371 -24.4546 -24.4342 -23.9085 -21.7130 -21.0536 -20.2168 -19.5275 -19.4964 -19.3103 -18.9326 -18.8281 -17.8996 -17.3664 -16.7299 -16.6533 -16.5895 -15.6880 -15.1396 -14.5350 -13.9093 -13.4465 -13.0387 -12.9424 -12.8453 -12.7861 -12.6911 -12.6559 -12.5311 -12.3330 -12.2979 -12.2732 -12.2319 -12.2086 -11.8008 -11.6385 -11.0482 -10.8705 -10.8230 -10.7918 -10.7398 -10.6750 -10.5320 -10.4669 -10.3392 -10.2716 -10.1947 -9.9386 -9.9291 -9.7145 -9.6648 -9.6179 -9.5498 -9.3483 -9.2014 -9.1365 -8.8646 -8.1368 -7.7930 -7.2682 -6.4739 -6.3676 -6.1003 -5.6447 -4.9594 -0.5279 -0.3869 -0.1571 0.7295 1.2953 1.6707 1.7855 1.8333 2.1807 2.3571 2.5638 2.6870 2.9114 3.0769 3.1060 3.1373 3.4032 3.5101 3.5828 3.5926 3.6692 3.7416 3.8186 3.9513 4.0118 4.2297 4.3500 4.3767 4.4496 4.5889 4.6551 4.7394 4.8068 4.8218 4.9729 5.1249 5.1513 5.2760 5.4164 5.5411 5.5680 5.8807 5.9781 6.0132 6.2291 6.4812 6.5138 6.6519 6.7111 6.8107 6.8941 7.0909 7.2113 7.4888 7.7325 7.7565 7.9200 8.1083 8.3726 8.5966 8.9478 9.0869 9.2278 9.6306 9.8609 10.2791 10.4638 10.8927 10.9467 11.2179 11.5420 11.6766 11.8652 12.1512 12.5897 12.7766 13.0108 13.2132 13.5157 13.7088 13.8318 13.9742 14.3268 14.6266 14.7952 15.0215 15.2829 15.6276 15.7967 15.8859 15.9408 16.0728 16.2712 16.3563 16.4408 16.6415 16.8025 16.8575 16.8982 16.9879 17.2486 17.3785 17.4112 17.5227 17.6079 17.8005 17.9610 18.0406 18.1063 18.2625 18.3277 18.3712 18.4336 18.5414 18.5923 18.7060 18.7921 18.8585 18.8881 19.0144 19.0718 19.2642 19.3222 19.4682 19.5533 19.6474 19.7748 19.8072 19.8837 19.9850 20.0242 20.1719 20.2501 20.5643 20.6467 20.7439 20.8578 21.0196 21.0512 21.1528 21.3753 21.4288 21.5342 21.6667 21.7480 22.0241 22.1948 22.2585 22.4256 22.4605 22.7490 22.8001 23.2059 23.4659 23.5477 23.6536 23.8794 24.2459 24.3095 24.7195 24.9026 25.4740 25.9208 26.1810 26.3200 26.6949 26.9369 27.0263 27.3610 27.5887 27.7632 27.8132 28.1318 28.4717 28.7130 28.8626 28.9982 29.4569 29.8497 30.0090 30.3376 30.4504 30.8638 31.1187 31.6085 31.8415 32.1145 32.3687 32.6143 32.8476 33.1426 33.3464 33.4540 33.8505 34.0700 34.2657 34.5289 35.1614 35.3212 35.6410 35.9902 36.3869 36.4434 36.7431 36.8734 36.9639 37.5948 37.7551 38.2336 38.7255 38.9924 39.2263 39.7251 40.1416 40.8494 40.9562 41.0794 41.5272 41.7435 41.8340 42.0428 42.1181 42.3619 42.3923 42.6028 42.6688 42.7077 43.0294 43.1899 43.3378 43.5054 43.8197 43.9715 44.2354 44.3146 44.5611 45.3278 45.5313 45.7641 46.1916 46.5272 46.7964 47.3162 47.3569 47.6054 48.0348 48.1339 48.1751 48.2352 48.3604 48.7341 48.8168 48.8758 49.0720 49.1068 49.1492 49.3111 49.3764 49.5637 49.6438 49.7356 49.8592 50.0188 50.0889 50.2993 50.3612 50.4372 50.7729 50.8051 50.8396 50.9623 51.0775 51.2740 51.3488 51.4499 51.6039 51.6163 51.7317 51.9233 52.0848 52.1559 52.2054 52.3675 52.5240 52.5764 52.6130 52.8913 52.9224 52.9998 53.2112 53.3430 53.4537 53.9046 54.0706 54.2315 54.4498 54.7424 54.8261 55.0995 55.2308 55.7301 55.8571 56.1435 56.4181 57.0537 57.2508 57.3394 57.5282 57.7053 58.1300 58.3268 58.6645 59.3510 59.7164 59.9721 60.2507 60.4718 60.5993 60.8356 60.8475 60.9949 61.1429 61.4504 61.6845 61.7789 62.1106 62.4169 62.5131 62.8424 63.0187 63.2194 63.3930 63.5702 63.8662 64.3749 64.6922 65.3606 65.7858 65.9382 66.1358 66.3667 66.5567 66.6846 66.8231 67.0314 67.2389 67.3402 67.9001 68.0627 68.1295 68.4154 68.9243 69.1051 69.5781 69.7904 70.1281 70.3381 71.1106 71.2257 71.5462 71.7871 72.1804 72.3308 72.5941 72.6659 72.8602 72.9724 73.1150 73.3214 73.5565 73.7909 73.8988 74.0332 74.0637 74.3723 74.4002 74.7411 75.8128 75.8370 77.0399 77.6383 78.3327 78.4264 78.6105 78.7361 78.9322 79.2638 79.5505 79.5977 79.7785 79.9279 80.0993 80.2017 80.4687 80.5917 80.6771 80.8582 80.9806 81.2423 81.3985 81.7456 82.0681 82.2329 82.4684 82.7374 82.9624 83.2263 83.3757 83.6378 84.1137 85.3948 85.6519 85.7527 86.1517 86.2538 86.3272 86.6542 86.9895 87.5786 88.2880 91.0165 91.4959 94.2515 1925.4150 17511.6755</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="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="60">0.949280 -0.631513 -0.632840 -0.621979 -0.481507 -0.507069 0.094779 0.028479 0.078646 0.037908 0.085307 0.078215 0.026851 0.044643 0.064780 0.106465 0.034027 0.037845 0.037983 0.087704 0.025098 0.059966 0.107251 0.024934 0.058501 0.033251 0.027423 0.083212 0.032840 0.082612 -0.051369 0.050420 -0.025486 0.047282 0.029349 0.037090 -0.043141 0.039037 0.048383 0.038919 0.030386 -0.012762 0.035282 0.035904 -0.047772 0.043391 -0.024938 0.036779 0.030086 0.033049 0.040549 0.252372 -0.189612 0.057000 0.079784 -0.001706 0.029575 -0.109982 0.033255 0.025781</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="60">Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="60">0.019324 -0.161045 -0.175811 -0.170703 -0.131306 -0.142696 0.024683 0.017081 0.038770 0.019668 0.026023 0.044018 0.017776 0.021342 0.045304 0.028079 0.018215 0.023665 0.021620 0.015943 0.016899 0.031505 0.022681 0.015057 0.037481 0.020941 0.018263 0.021390 0.020508 0.037530 0.018809 0.017130 -0.059032 0.036765 0.026896 0.030088 -0.070530 0.032927 0.028644 0.028752 0.028319 -0.067152 0.027639 0.025479 0.021941 0.030719 -0.068679 0.029148 0.024263 0.027731 0.012328 0.139216 -0.176616 0.039164 0.044815 0.014542 0.024239 -0.144428 0.019902 0.014773</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="60">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="60">Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="60">12.0507 7.6315 7.6328 7.6220 7.4815 7.5071 5.9052 0.9715 0.9214 0.9621 5.9147 0.9218 0.9731 0.9554 0.9352 5.8935 0.9660 0.9622 0.9620 5.9123 0.9749 0.9400 5.8927 0.9751 0.9415 0.9667 0.9726 5.9168 0.9672 0.9174 6.0514 0.9496 6.0255 0.9527 0.9707 0.9629 6.0431 0.9610 0.9516 0.9611 0.9696 6.0128 0.9647 0.9641 6.0478 0.9566 6.0249 0.9632 0.9699 0.9670 0.9595 5.7476 6.1896 0.9430 0.9202 6.0017 0.9704 6.1100 0.9667 0.9742</array>
                     <array dataType="xsd:double" dictRef="o:za" size="60">13.0000 7.0000 7.0000 7.0000 7.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 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 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="60">0.9493 -0.6315 -0.6328 -0.6220 -0.4815 -0.5071 0.0948 0.0285 0.0786 0.0379 0.0853 0.0782 0.0269 0.0446 0.0648 0.1065 0.0340 0.0378 0.0380 0.0877 0.0251 0.0600 0.1073 0.0249 0.0585 0.0333 0.0274 0.0832 0.0328 0.0826 -0.0514 0.0504 -0.0255 0.0473 0.0293 0.0371 -0.0431 0.0390 0.0484 0.0389 0.0304 -0.0128 0.0353 0.0359 -0.0478 0.0434 -0.0249 0.0368 0.0301 0.0330 0.0405 0.2524 -0.1896 0.0570 0.0798 -0.0017 0.0296 -0.1100 0.0333 0.0258</array>
                     <array dataType="xsd:double" dictRef="o:va" size="60">6.1393 3.1320 3.1016 3.1260 3.0354 3.0025 3.8956 0.9785 0.9897 0.9799 3.9030 0.9888 0.9797 0.9813 0.9937 3.8866 0.9788 0.9764 0.9791 3.9316 0.9816 0.9935 3.9047 0.9819 1.0046 0.9771 0.9837 3.8947 0.9768 0.9821 4.1626 0.9583 3.9273 1.0206 0.9863 0.9992 3.9768 0.9887 0.9915 0.9923 0.9876 3.9381 1.0007 0.9989 4.1756 0.9591 3.9342 1.0065 0.9975 0.9876 0.9926 3.8854 3.8907 0.9825 0.9391 4.0567 0.9826 3.8763 0.9908 0.9806</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="60">6.1393 3.1320 3.1016 3.1260 3.0354 3.0025 3.8956 0.9785 0.9897 0.9799 3.9030 0.9888 0.9797 0.9813 0.9937 3.8866 0.9788 0.9764 0.9791 3.9316 0.9816 0.9935 3.9047 0.9819 1.0046 0.9771 0.9837 3.8947 0.9768 0.9821 4.1626 0.9583 3.9273 1.0206 0.9863 0.9992 3.9768 0.9887 0.9915 0.9923 0.9876 3.9381 1.0007 0.9989 4.1756 0.9591 3.9342 1.0065 0.9975 0.9876 0.9926 3.8854 3.8907 0.9825 0.9391 4.0567 0.9826 3.8763 0.9908 0.9806</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="60">-0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 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="61">1.0826 1.0219 1.0821 0.7161 0.8111 0.5427 0.9775 0.9776 0.9665 0.9995 0.9860 0.9756 0.9797 1.1998 0.9781 1.1078 0.9560 0.9454 0.9582 0.9478 0.9540 0.9534 0.9343 0.9510 0.9522 0.9551 0.9509 0.9608 0.9543 0.9520 0.9545 0.9553 0.9605 0.9484 0.8987 1.0728 1.0813 0.9567 0.9593 0.9580 0.9597 0.9533 0.9559 0.9587 0.9563 0.9586 1.0720 0.9221 1.0682 0.9614 0.9582 0.9615 0.9153 0.4555 0.8874 0.8990 1.4338 0.9340 1.4393 0.9329 0.9430</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="61">0 1 0 2 0 3 0 4 0 5 0 52 1 6 1 10 2 15 2 19 3 22 3 27 4 30 4 51 5 44 5 51 6 7 6 8 6 9 10 11 10 12 10 13 14 15 15 16 15 17 18 19 19 20 19 21 22 23 22 24 22 25 26 27 27 28 27 29 30 31 30 32 30 36 32 33 32 34 32 35 36 37 36 38 36 39 40 41 41 42 41 43 41 44 44 45 44 46 46 47 46 48 46 49 50 51 51 57 52 53 52 54 52 55 55 56 55 57 57 58 57 59</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079987939</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-961.719015517170</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-74.69312 75.19237 0.49925 38.88048 -39.25444 -0.37396 16.35679 -15.62770 0.72909</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.95952</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.43890</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">481.46</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-961.71901552</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.53483262</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02725871</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">-961.15409165</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.03009125</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.53483262</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.56492387</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-961.15409165</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-961.15314744</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">0.04810774</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01630852</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02109714</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08551339</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
