<?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">7s4p1d 7s4p1d 4s1p 14s9p5d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">3s2p1d 3s2p1d 2s1p 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 2 3 3 2 2 2 3 2 3 2 3 2 3 2 3 3 3 2 3 3 3 4 2 2 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 2 3 2 3 3 2 3 3 3</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N" id="a1" x3="0.400509" y3="1.40591" z3="1.319381"/>
                  <atom elementType="C" id="a2" x3="1.213049" y3="1.115715" z3="-1.424146"/>
                  <atom elementType="H" id="a3" x3="2.100918" y3="0.832459" z3="-0.839673"/>
                  <atom elementType="H" id="a4" x3="1.439232" y3="1.11208" z3="-2.495916"/>
                  <atom elementType="C" id="a5" x3="0.502215" y3="2.313523" z3="-0.969381"/>
                  <atom elementType="C" id="a6" x3="0.040024" y3="2.452871" z3="0.374632"/>
                  <atom elementType="C" id="a7" x3="-0.7883" y3="3.521253" z3="0.75276"/>
                  <atom elementType="H" id="a8" x3="-1.112237" y3="3.623098" z3="1.789033"/>
                  <atom elementType="C" id="a9" x3="-1.193938" y3="4.460782" z3="-0.179224"/>
                  <atom elementType="H" id="a10" x3="-1.833486" y3="5.291269" z3="0.124942"/>
                  <atom elementType="C" id="a11" x3="-0.773675" y3="4.335499" z3="-1.509452"/>
                  <atom elementType="H" id="a12" x3="-1.089727" y3="5.071226" z3="-2.252303"/>
                  <atom elementType="C" id="a13" x3="0.045617" y3="3.288867" z3="-1.888477"/>
                  <atom elementType="H" id="a14" x3="0.372286" y3="3.202193" z3="-2.927356"/>
                  <atom elementType="C" id="a15" x3="-0.526757" y3="1.233996" z3="2.439106"/>
                  <atom elementType="H" id="a16" x3="-0.492657" y3="2.075658" z3="3.150817"/>
                  <atom elementType="H" id="a17" x3="-0.257601" y3="0.32109" z3="2.990441"/>
                  <atom elementType="H" id="a18" x3="-1.563256" y3="1.144704" z3="2.07354"/>
                  <atom elementType="C" id="a19" x3="1.786514" y3="1.48991" z3="1.794755"/>
                  <atom elementType="H" id="a20" x3="2.467509" y3="1.643691" z3="0.949811"/>
                  <atom elementType="H" id="a21" x3="2.060722" y3="0.561478" z3="2.315608"/>
                  <atom elementType="H" id="a22" x3="1.900268" y3="2.338317" z3="2.490079"/>
                  <atom elementType="Sc" id="a23" x3="-0.386921" y3="0.082132" z3="-0.315659"/>
                  <atom elementType="C" id="a24" x3="1.061508" y3="-2.481619" z3="1.129668"/>
                  <atom elementType="C" id="a25" x3="2.544545" y3="-2.308218" z3="0.859025"/>
                  <atom elementType="N" id="a26" x3="0.24164" y3="-1.987318" z3="0.011504"/>
                  <atom elementType="C" id="a27" x3="2.939896" y3="-2.993118" z3="-0.441993"/>
                  <atom elementType="C" id="a28" x3="2.095229" y3="-2.459531" z3="-1.590378"/>
                  <atom elementType="C" id="a29" x3="0.611598" y3="-2.575109" z3="-1.288584"/>
                  <atom elementType="C" id="a30" x3="-1.187914" y3="-2.002697" z3="0.210748"/>
                  <atom elementType="H" id="a31" x3="0.752362" y3="-1.943316" z3="2.040207"/>
                  <atom elementType="H" id="a32" x3="0.827256" y3="-3.550566" z3="1.29678"/>
                  <atom elementType="H" id="a33" x3="2.784395" y3="-1.23235" z3="0.800118"/>
                  <atom elementType="H" id="a34" x3="3.110251" y3="-2.714385" z3="1.711188"/>
                  <atom elementType="H" id="a35" x3="4.009122" y3="-2.840864" z3="-0.650469"/>
                  <atom elementType="H" id="a36" x3="2.793006" y3="-4.082801" z3="-0.342245"/>
                  <atom elementType="H" id="a37" x3="2.346205" y3="-1.40382" z3="-1.779712"/>
                  <atom elementType="H" id="a38" x3="2.302638" y3="-3.005597" z3="-2.522824"/>
                  <atom elementType="H" id="a39" x3="0.014888" y3="-2.071889" z3="-2.071734"/>
                  <atom elementType="H" id="a40" x3="0.292527" y3="-3.635981" z3="-1.292855"/>
                  <atom elementType="H" id="a41" x3="-1.67067" y3="-2.923454" z3="-0.141047"/>
                  <atom elementType="H" id="a42" x3="-1.423073" y3="-1.838927" z3="1.276019"/>
                  <atom elementType="C" id="a43" x3="-2.699228" y3="-0.858624" z3="-0.842253"/>
                  <atom elementType="H" id="a44" x3="-2.642076" y3="-1.550101" z3="-1.690603"/>
                  <atom elementType="C" id="a45" x3="-2.400222" y3="0.495008" z3="-1.122846"/>
                  <atom elementType="H" id="a46" x3="-2.871762" y3="1.284725" z3="-0.525311"/>
                  <atom elementType="H" id="a47" x3="-2.149061" y3="0.779804" z3="-2.152758"/>
                  <atom elementType="C" id="a48" x3="-3.771431" y3="-1.198066" z3="0.154532"/>
                  <atom elementType="H" id="a49" x3="-3.743205" y3="-2.243407" z3="0.492335"/>
                  <atom elementType="H" id="a50" x3="-3.729719" y3="-0.540543" z3="1.036396"/>
                  <atom elementType="H" id="a51" x3="-4.749013" y3="-1.034955" z3="-0.326224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
               </bondArray>
               <formula concise="C18H30N2Sc">
                  <atomArray count="18 30 2 1" elementType="C H N Sc"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.1619099999999</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C9H12N.C6H12N.C3H6.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-7-5-3-2-4-6-7;1-3-2;/h4-7H,1H2,2-3H3;1-6H2;3H,1H2,2H3;/rC18H30N2Sc/c1-16-13-21(16,15-20(21)11-7-4-8-12-20)14-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;30,27,25,28,24,29,26;45,48,43;23/E:(2,3);(3,4)(5,6);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;1.3,3.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s23s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s23;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.4005,1.4059,1.3194;1.213,1.1157,-1.4241;2.1009,.8325,-.8397;1.4392,1.1121,-2.4959;.5022,2.3135,-.9694;.04,2.4529,.3746;-.7883,3.5213,.7528;-1.1122,3.6231,1.789;-1.1939,4.4608,-.1792;-1.8335,5.2913,.1249;-.7737,4.3355,-1.5095;-1.0897,5.0712,-2.2523;.0456,3.2889,-1.8885;.3723,3.2022,-2.9274;-.5268,1.234,2.4391;-.4927,2.0757,3.1508;-.2576,.3211,2.9904;-1.5633,1.1447,2.0735;1.7865,1.4899,1.7948;2.4675,1.6437,.9498;2.0607,.5615,2.3156;1.9003,2.3383,2.4901;-.3869,.0821,-.3157;1.0615,-2.4816,1.1297;2.5445,-2.3082,.859;.2416,-1.9873,.0115;2.9399,-2.9931,-.442;2.0952,-2.4595,-1.5904;.6116,-2.5751,-1.2886;-1.1879,-2.0027,.2107;.7524,-1.9433,2.0402;.8273,-3.5506,1.2968;2.7844,-1.2324,.8001;3.1103,-2.7144,1.7112;4.0091,-2.8409,-.6505;2.793,-4.0828,-.3422;2.3462,-1.4038,-1.7797;2.3026,-3.0056,-2.5228;.0149,-2.0719,-2.0717;.2925,-3.636,-1.2929;-1.6707,-2.9235,-.141;-1.4231,-1.8389,1.276;-2.6992,-.8586,-.8423;-2.6421,-1.5501,-1.6906;-2.4002,.495,-1.1228;-2.8718,1.2847,-.5253;-2.1491,.7798,-2.1528;-3.7714,-1.1981,.1545;-3.7432,-2.2434,.4923;-3.7297,-.5405,1.0364;-4.749,-1.035,-.3262;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,45,2,30,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.8</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">1399</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-2_nebtsh_4_freq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</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">172</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">461</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2190.8500862736 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.304e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.033 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">0.023 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.057 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="153">0.00 0.00 0.00 0.00 0.00 0.00 -201.33 30.30 41.08 53.15 63.71 70.29 84.20 90.89 112.42 123.12 140.18 194.29 196.42 218.21 233.78 242.77 247.78 275.21 277.49 308.94 328.27 340.09 350.33 355.43 370.66 405.29 429.08 438.84 439.38 468.11 473.51 494.41 512.06 523.92 528.34 538.44 559.76 565.68 575.76 600.46 607.96 701.49 731.90 757.83 782.13 789.07 809.49 811.02 836.13 857.04 871.80 888.81 908.85 920.38 931.65 937.33 969.15 971.50 985.30 1009.58 1012.44 1015.81 1031.50 1058.12 1064.18 1075.97 1081.80 1095.94 1102.98 1106.31 1126.87 1130.28 1165.82 1169.36 1176.72 1180.40 1184.28 1188.80 1196.66 1201.37 1220.21 1242.15 1251.51 1286.46 1292.75 1304.38 1308.54 1315.92 1338.54 1340.81 1366.42 1381.73 1385.98 1388.14 1395.48 1405.19 1411.08 1416.01 1427.26 1440.42 1446.77 1449.95 1452.32 1453.83 1456.02 1459.12 1466.65 1468.46 1470.11 1475.46 1485.01 1495.11 1501.02 1504.57 1512.48 1630.63 1685.48 3014.02 3028.89 3037.76 3054.87 3059.94 3060.74 3065.26 3066.11 3067.72 3087.98 3100.53 3107.29 3114.62 3127.93 3134.24 3137.43 3146.00 3147.95 3153.29 3155.67 3162.48 3168.06 3174.29 3200.20 3203.06 3212.73 3213.53 3225.31 3232.65 3243.12</array>
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                  <atom elementType="H" id="a35" x3="4.009122" y3="-2.840864" z3="-0.650469"/>
                  <atom elementType="H" id="a36" x3="2.793006" y3="-4.082801" z3="-0.342245"/>
                  <atom elementType="H" id="a37" x3="2.346205" y3="-1.40382" z3="-1.779712"/>
                  <atom elementType="H" id="a38" x3="2.302638" y3="-3.005597" z3="-2.522824"/>
                  <atom elementType="H" id="a39" x3="0.014888" y3="-2.071889" z3="-2.071734"/>
                  <atom elementType="H" id="a40" x3="0.292527" y3="-3.635981" z3="-1.292855"/>
                  <atom elementType="H" id="a41" x3="-1.67067" y3="-2.923454" z3="-0.141047"/>
                  <atom elementType="H" id="a42" x3="-1.423073" y3="-1.838927" z3="1.276019"/>
                  <atom elementType="C" id="a43" x3="-2.699228" y3="-0.858624" z3="-0.842253"/>
                  <atom elementType="H" id="a44" x3="-2.642076" y3="-1.550101" z3="-1.690603"/>
                  <atom elementType="C" id="a45" x3="-2.400222" y3="0.495008" z3="-1.122846"/>
                  <atom elementType="H" id="a46" x3="-2.871762" y3="1.284725" z3="-0.525311"/>
                  <atom elementType="H" id="a47" x3="-2.149061" y3="0.779804" z3="-2.152758"/>
                  <atom elementType="C" id="a48" x3="-3.771431" y3="-1.198066" z3="0.154532"/>
                  <atom elementType="H" id="a49" x3="-3.743205" y3="-2.243407" z3="0.492335"/>
                  <atom elementType="H" id="a50" x3="-3.729719" y3="-0.540543" z3="1.036396"/>
                  <atom elementType="H" id="a51" x3="-4.749013" y3="-1.034955" z3="-0.326224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a25 a34" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a33" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a27 a36" order="S"/>
                  <bond atomRefs2="a27 a35" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a28 a38" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a29 a40" order="S"/>
                  <bond atomRefs2="a29 a39" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
               </bondArray>
               <formula concise="C18H30N2Sc">
                  <atomArray count="18 30 2 1" elementType="C H N Sc"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">289.1619099999999</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/C9H12N.C6H12N.C3H6.Sc/c1-8-6-4-5-7-9(8)10(2)3;1-7-5-3-2-4-6-7;1-3-2;/h4-7H,1H2,2-3H3;1-6H2;3H,1H2,2H3;/rC18H30N2Sc/c1-16-13-21(16,15-20(21)11-7-4-8-12-20)14-17(21)9-5-6-10-18(17,21)19(21,2)3/h5-6,9-10,16H,4,7-8,11-15H2,1-3H3">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:2,15,19,11,9,13,7,5,6,1;30,27,25,28,24,29,26;45,48,43;23/E:(2,3);(3,4)(5,6);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3;1.3;1.3,3.3;/rA:51nN4CHHCCC3HC3HC3HC3HCHHHCHHHScCCN4CCCCHHHHHHHHHHHHCHCHHCHHH/rB:;s2;s2;s2;s1s5;s6;s7;s7;s9;s9;s11;s5s11;s13;s1;s15;s15;s15;s1;s19;s19;s19;s1s2s5s6;;s24;s23s24;s25;s27;s26s28;s23s26;s24;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30;s30;s23;s43;s23s43;s45;s45;s43;s48;s48;s48;/rC:.4005,1.4059,1.3194;1.213,1.1157,-1.4241;2.1009,.8325,-.8397;1.4392,1.1121,-2.4959;.5022,2.3135,-.9694;.04,2.4529,.3746;-.7883,3.5213,.7528;-1.1122,3.6231,1.789;-1.1939,4.4608,-.1792;-1.8335,5.2913,.1249;-.7737,4.3355,-1.5095;-1.0897,5.0712,-2.2523;.0456,3.2889,-1.8885;.3723,3.2022,-2.9274;-.5268,1.234,2.4391;-.4927,2.0757,3.1508;-.2576,.3211,2.9904;-1.5633,1.1447,2.0735;1.7865,1.4899,1.7948;2.4675,1.6437,.9498;2.0607,.5615,2.3156;1.9003,2.3383,2.4901;-.3869,.0821,-.3157;1.0615,-2.4816,1.1297;2.5445,-2.3082,.859;.2416,-1.9873,.0115;2.9399,-2.9931,-.442;2.0952,-2.4595,-1.5904;.6116,-2.5751,-1.2886;-1.1879,-2.0027,.2107;.7524,-1.9433,2.0402;.8273,-3.5506,1.2968;2.7844,-1.2324,.8001;3.1103,-2.7144,1.7112;4.0091,-2.8409,-.6505;2.793,-4.0828,-.3422;2.3462,-1.4038,-1.7797;2.3026,-3.0056,-2.5228;.0149,-2.0719,-2.0717;.2925,-3.636,-1.2929;-1.6707,-2.9235,-.141;-1.4231,-1.8389,1.276;-2.6992,-.8586,-.8423;-2.6421,-1.5501,-1.6906;-2.4002,.495,-1.1228;-2.8718,1.2847,-.5253;-2.1491,.7798,-2.1528;-3.7714,-1.1981,.1545;-3.7432,-2.2434,.4923;-3.7297,-.5405,1.0364;-4.749,-1.035,-.3262;/R:/0/N:48,15,19,27,11,9,25,28,13,7,24,29,45,2,30,43,5,6,1,26,23/E:(2,3)(7,8)(11,12)/CRV:5.3,6.3,9.3,10.3,19.4,20.4,21.8</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">-1572.18039025</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2190.85008627</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3763.03047652</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:oneelecener" units="nonsi:hartree">-6475.13851481</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2712.10803828</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:potentialEnergy" units="nonsi:hartree">-3133.97198258</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:kineticenergy" units="nonsi:hartree">1561.79159233</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00665185</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">86.000049332142</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">86.000049332142</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">172.000098664283</scalar>
                     <scalar dataType="xsd:double" dictRef="o:exchangeener" units="nonsi:hartree">-115.673072434617</scalar>
                     <scalar dataType="xsd:double" dictRef="o:correlationener" units="nonsi:hartree">-5.907328961021</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-121.580401395638</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="461">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="461">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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</array>
                     <array dataType="xsd:double" dictRef="cc:energy" size="461" units="nonsi:electronvolt">-4408.8804 -484.6392 -400.2801 -400.1794 -400.1502 -396.6926 -396.3470 -283.3001 -282.9801 -282.9711 -282.9423 -282.8914 -282.8446 -282.7468 -282.2861 -281.9255 -281.6918 -281.6111 -281.6108 -281.5829 -281.5774 -281.5699 -281.4310 -281.0042 -280.7061 -60.7641 -38.7233 -38.5533 -38.3973 -30.3535 -30.0728 -26.9587 -25.7570 -25.3062 -24.7192 -24.6950 -24.0760 -23.7359 -22.6743 -22.1582 -22.1425 -21.2817 -21.1029 -20.4839 -19.8258 -19.2598 -18.9856 -18.7985 -17.8833 -17.6204 -17.3072 -17.1300 -16.8022 -16.5467 -16.4094 -16.3771 -15.9845 -15.8107 -15.5177 -15.4750 -15.1696 -15.0780 -14.9539 -14.8938 -14.7044 -14.6096 -14.5320 -14.4294 -14.0420 -13.9205 -13.6391 -13.6079 -13.2565 -13.1628 -13.0886 -12.7606 -12.7076 -12.3752 -12.3569 -12.0973 -11.8250 -11.1712 -11.1024 -10.3509 -9.5700 -8.9235 -4.2346 -3.9575 -3.5932 -3.4235 -2.7431 -2.6871 -2.5837 -2.0862 -1.7630 -1.6107 -1.3787 -1.0288 -0.8412 -0.7101 -0.4207 -0.3401 -0.1942 -0.0788 0.0876 0.1665 0.2011 0.5566 0.5927 0.6633 0.7943 0.9374 1.0018 1.0782 1.2068 1.2524 1.3420 1.3848 1.4218 1.6095 1.7342 1.9205 1.9691 2.1354 2.2945 2.4505 2.5510 2.8215 2.8331 3.1526 3.1872 3.2773 3.5126 3.7523 3.9129 4.0620 4.3536 4.4009 4.5085 4.7134 4.8122 5.0589 5.7715 5.8685 6.1342 6.2972 6.6380 7.5302 8.2105 8.4030 8.5360 8.5989 8.6864 8.7808 8.8555 9.0959 9.2752 9.3743 9.5670 9.7371 9.9547 10.2757 10.4921 10.6573 10.7292 10.8585 11.0853 11.3951 11.5320 11.7864 11.9304 12.1575 12.5926 12.7675 12.8163 12.9995 13.1971 13.2261 13.7001 13.7472 13.8112 14.0361 14.1750 14.2805 14.3800 14.5745 14.7590 14.7945 14.9379 15.0976 15.1191 15.1452 15.2474 15.4149 15.5207 15.5791 15.7046 15.7296 15.7846 15.8585 15.9747 16.0335 16.1543 16.2443 16.3085 16.3810 16.4544 16.4969 16.6427 16.8732 16.9346 17.1034 17.2073 17.2888 17.4552 17.5310 17.6659 17.8975 17.9899 18.1229 18.2314 18.3665 18.3865 18.6747 18.8291 19.0063 19.2874 19.3354 19.4543 19.6030 20.0461 20.2482 20.6416 20.7754 21.2148 21.4259 21.7160 22.3133 22.6487 22.8042 22.9030 23.6048 23.8259 24.0704 24.4489 24.9260 25.3527 25.4738 25.8737 25.9343 26.0048 26.7340 27.1580 27.3303 27.6510 27.9804 28.4767 28.5365 28.7782 29.2553 29.7622 30.2044 30.3567 30.7014 30.7722 31.0470 31.2620 31.3061 32.1075 32.3087 32.3939 32.6877 33.0047 33.4352 33.9113 34.1519 34.5364 34.7735 35.2408 36.0537 36.6349 36.7998 36.9109 37.5107 37.7867 37.9733 38.0147 38.4980 38.6935 38.8914 39.2343 39.4892 39.6856 39.7886 40.5657 40.9785 41.1134 41.9049 42.1641 42.6160 42.7217 42.8039 43.1247 43.4495 43.6024 43.7968 43.8881 44.2335 44.7587 44.7752 44.8294 44.8789 45.0826 45.1804 45.4672 45.5239 45.6243 45.7432 45.8422 45.9767 46.1154 46.3582 46.4070 46.5513 46.6870 46.7953 46.8219 46.9917 47.1022 47.2329 47.3449 47.4205 47.5571 47.6878 47.9099 47.9697 48.1262 48.2815 48.3571 48.6748 48.9243 48.9565 49.1880 49.5012 49.5584 49.6072 49.7854 50.1620 50.3694 50.4762 50.6546 50.8011 50.9907 51.2555 51.7171 51.7760 51.8670 52.3789 52.4482 52.8121 52.9966 53.1787 53.4500 53.8369 54.1191 54.3659 54.5569 55.1867 55.5214 55.6548 55.8356 55.9272 56.1492 56.3237 56.6089 56.7567 56.9429 57.1455 57.8153 58.0162 58.5358 58.7813 59.2556 59.3204 59.3793 59.6452 59.9439 60.5121 60.7240 61.0429 61.7347 61.8999 61.9417 62.4788 62.5909 62.8522 63.0543 63.3628 63.8955 64.0871 64.3493 64.6430 64.9714 65.0938 65.2796 66.0105 66.1099 67.0248 67.2247 67.5336 67.9725 68.0521 68.2165 68.4688 68.8323 68.9119 68.9739 69.3944 70.1767 70.4079 70.6442 70.8927 71.0779 71.3652 72.1334 72.7996 73.0379 73.5929 74.3297 74.6783 75.0059 75.1482 75.2660 75.3391 75.9740 76.3257 76.5321 76.6340 77.1249 77.5510 77.9595 78.1772 78.2187 78.3260 78.9732 79.4633 79.6683 80.0204 80.3019 80.7050 80.9041 81.2348 81.4467 82.2902 82.6223 83.4186 83.8997 84.3231 84.5553 86.8271 95.6700</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.533002 -0.147532 0.056268 0.065825 -0.012518 0.029749 -0.011271 0.020834 -0.013198 0.048508 0.019784 0.051042 -0.030250 0.035983 0.033200 0.093592 0.082417 0.084801 0.071348 0.094817 0.074311 0.072745 0.430917 0.097423 -0.062633 -0.521024 -0.071818 -0.038905 0.060235 -0.066833 0.045390 0.058854 0.044375 0.073519 0.071629 0.053296 0.066381 0.073169 0.068107 0.063854 0.087099 0.072441 -0.109814 0.088324 -0.164479 0.083031 0.112201 -0.008564 0.064594 0.047506 0.094274</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="51">N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="51">-0.003541 -0.188537 0.039690 0.041331 0.009574 0.004717 -0.030445 0.042716 -0.021936 0.047575 -0.001061 0.049582 -0.014245 0.045839 0.028000 0.040823 0.039443 0.042474 0.036215 0.044222 0.034250 0.038769 0.132991 0.040406 -0.049240 0.001275 -0.040671 -0.045724 0.046806 -0.023410 0.026325 0.032601 0.029341 0.047935 0.044168 0.035470 0.039644 0.049396 0.041161 0.033817 0.033796 0.039480 0.062941 0.046100 -0.142328 0.051254 0.063009 -0.057328 0.038601 0.036382 0.060349</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="51">N C H H C C C H C H C H C H C H H H C H H H Sc C C N C C C C H H H H H H H H H H H H C H C H H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">7.5330 6.1475 0.9437 0.9342 6.0125 5.9703 6.0113 0.9792 6.0132 0.9515 5.9802 0.9490 6.0303 0.9640 5.9668 0.9064 0.9176 0.9152 5.9287 0.9052 0.9257 0.9273 20.5691 5.9026 6.0626 7.5210 6.0718 6.0389 5.9398 6.0668 0.9546 0.9411 0.9556 0.9265 0.9284 0.9467 0.9336 0.9268 0.9319 0.9361 0.9129 0.9276 6.1098 0.9117 6.1645 0.9170 0.8878 6.0086 0.9354 0.9525 0.9057</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">7.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 21.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.5330 -0.1475 0.0563 0.0658 -0.0125 0.0297 -0.0113 0.0208 -0.0132 0.0485 0.0198 0.0510 -0.0303 0.0360 0.0332 0.0936 0.0824 0.0848 0.0713 0.0948 0.0743 0.0727 0.4309 0.0974 -0.0626 -0.5210 -0.0718 -0.0389 0.0602 -0.0668 0.0454 0.0589 0.0444 0.0735 0.0716 0.0533 0.0664 0.0732 0.0681 0.0639 0.0871 0.0724 -0.1098 0.0883 -0.1645 0.0830 0.1122 -0.0086 0.0646 0.0475 0.0943</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">3.1659 3.8057 0.9829 0.9877 3.9822 3.7504 3.9060 0.9939 3.8343 0.9827 3.8231 0.9815 3.8953 0.9912 3.8637 0.9854 0.9907 0.9900 3.8333 1.0007 0.9888 0.9950 4.1405 3.8945 4.0437 3.1881 4.0627 4.0448 3.9031 3.7603 0.9873 0.9890 0.9921 0.9753 0.9743 0.9782 0.9928 0.9762 0.9742 0.9870 0.9855 0.9844 4.0390 0.9607 3.9005 0.9886 0.9647 3.9395 0.9893 0.9924 0.9815</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">3.1659 3.8057 0.9829 0.9877 3.9822 3.7504 3.9060 0.9939 3.8343 0.9827 3.8231 0.9815 3.8953 0.9912 3.8637 0.9854 0.9907 0.9900 3.8333 1.0007 0.9888 0.9950 4.1405 3.8945 4.0437 3.1881 4.0627 4.0448 3.9031 3.7603 0.9873 0.9890 0.9921 0.9753 0.9743 0.9782 0.9928 0.9762 0.9742 0.9870 0.9855 0.9844 4.0390 0.9607 3.9005 0.9886 0.9647 3.9395 0.9893 0.9924 0.9815</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -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="58">0.8518 0.9229 0.9033 0.4683 0.8680 0.9333 1.0998 0.8428 1.2400 1.3199 0.2008 1.3654 0.1826 0.9866 1.4143 0.9796 1.3190 0.9847 1.4480 0.9821 0.9527 0.9624 0.9521 0.9643 0.9647 0.9612 0.5064 0.4904 0.2458 0.7706 1.0724 0.8788 0.9495 0.9376 1.0718 0.9324 0.9371 0.8793 0.8740 1.0733 0.9449 0.9449 1.0797 0.9312 0.9343 0.9364 0.9323 0.9380 0.9129 0.4457 0.9299 1.2710 1.0666 0.9234 0.8846 0.9562 0.9616 0.9454</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="58">0 5 0 14 0 18 0 22 1 2 1 3 1 4 1 22 4 5 4 12 4 22 5 6 5 22 6 7 6 8 8 9 8 10 10 11 10 12 12 13 14 15 14 16 14 17 18 19 18 20 18 21 22 25 22 29 22 42 22 44 23 24 23 25 23 30 23 31 24 26 24 32 24 33 25 28 25 29 26 27 26 34 26 35 27 28 27 36 27 37 28 38 28 39 29 40 29 41 29 42 42 43 42 44 42 47 44 45 44 46 47 48 47 49 47 50</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.065659239</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1572.246049488196</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">2.42853 -2.72751 -0.29898 -13.64470 12.73873 -0.90597 6.07405 -5.03306 1.04100</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.41203</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.58911</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">319.41</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1572.24604949</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.45103546</scalar>
                     <scalar dataType="xsd:double" dictRef="o:thermalvibcorrection" units="nonsi:hartree">0.01953882</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">-1571.77264267</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02237136</scalar>
                     <scalar dataType="xsd:double" dictRef="o:nonthermalcorr" units="nonsi:hartree">0.45103546</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.47340682</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1571.77264267</scalar>
                  <scalar dataType="xsd:double" dictRef="o:thermalcorrenthalpy" units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1571.77169846</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">0.03377514</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01619691</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02051597</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07048802</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalenthalpy" units="nonsi:hartree">-1571.77169846</scalar>
                  <scalar dataType="xsd:double" dictRef="o:totalentropycorr" units="nonsi:hartree">-0.07048802</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsenthalpy" units="nonsi:hartree">-1571.84218649</scalar>
                  <scalar dataType="xsd:double" dictRef="o:gibbsminuselec" units="nonsi:hartree">0.40386300</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
