<?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="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">7s4p1d 7s4p1d 4s1p 10s7p1d 7s4p1d 7s6p5d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">3s2p1d 3s2p1d 2s1p 4s3p1d 3s2p1d 6s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="43">C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="43">1 1 1 1 1 2 3 3 3 1 3 1 3 3 4 4 1 5 1 1 1 1 1 1 5 6 2 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3</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">Re</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">25</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Re</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="1.229225"
                        y3="0.680907"
                        z3="2.339404"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.205724"
                        y3="1.538693"
                        z3="3.427572"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.016763"
                        y3="2.129269"
                        z3="3.787991"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.14866"
                        y3="1.858532"
                        z3="3.056354"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.084296"
                        y3="0.989628"
                        z3="1.930812"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.121262"
                        y3="0.411305"
                        z3="1.609851"/>
                  <atom elementType="H"
                        id="a7"
                        x3="-0.067674"
                        y3="2.799406"
                        z3="4.650212"/>
                  <atom elementType="H"
                        id="a8"
                        x3="2.118536"
                        y3="1.72903"
                        z3="3.992406"/>
                  <atom elementType="H"
                        id="a9"
                        x3="-2.110633"
                        y3="2.301043"
                        z3="3.320798"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.194942"
                        y3="0.77849"
                        z3="1.069685"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-3.163704"
                        y3="1.162099"
                        z3="1.4107"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.497218"
                        y3="0.002663"
                        z3="1.907938"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.495231"
                        y3="-1.039559"
                        z3="2.274346"/>
                  <atom elementType="H"
                        id="a14"
                        x3="3.383427"
                        y3="0.505669"
                        z3="2.323676"/>
                  <atom elementType="P"
                        id="a15"
                        x3="-2.117664"
                        y3="-0.695361"
                        z3="0.045775"/>
                  <atom elementType="P"
                        id="a16"
                        x3="2.523132"
                        y3="-0.140764"
                        z3="0.059556"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.373748"
                        y3="-1.460663"
                        z3="-2.064065"/>
                  <atom elementType="O"
                        id="a18"
                        x3="0.445416"
                        y3="-1.90076"
                        z3="-3.135411"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.166997"
                        y3="2.008441"
                        z3="-0.58261"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.278026"
                        y3="-0.409963"
                        z3="-1.339091"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.911852"
                        y3="-2.070817"
                        z3="0.958691"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.148308"
                        y3="1.487333"
                        z3="-0.492797"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.903564"
                        y3="-1.287976"
                        z3="-0.269471"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.543557"
                        y3="-2.418759"
                        z3="0.452041"/>
                  <atom elementType="O"
                        id="a25"
                        x3="0.715127"
                        y3="-3.456555"
                        z3="0.950809"/>
                  <atom elementType="Re"
                        id="a26"
                        x3="0.259122"
                        y3="-0.70552"
                        z3="-0.309773"/>
                  <atom elementType="N"
                        id="a27"
                        x3="-0.293761"
                        y3="1.317647"
                        z3="-0.983639"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-1.906692"
                        y3="3.268452"
                        z3="-0.525443"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.212154"
                        y3="1.492173"
                        z3="-1.590525"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.133092"
                        y3="1.726413"
                        z3="-0.063043"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.415504"
                        y3="2.251334"
                        z3="-0.196025"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.032164"
                        y3="-1.380394"
                        z3="-1.357661"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.635524"
                        y3="-2.278079"
                        z3="0.12603"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.847338"
                        y3="-0.94641"
                        z3="0.182705"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.963666"
                        y3="3.103633"
                        z3="-0.776924"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.466824"
                        y3="3.989958"
                        z3="-1.231941"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.857409"
                        y3="3.676433"
                        z3="0.494508"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.877936"
                        y3="0.382133"
                        z3="-1.98638"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.276245"
                        y3="-0.122742"
                        z3="-0.973403"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.360222"
                        y3="-1.332195"
                        z3="-1.932155"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.899003"
                        y3="-2.981485"
                        z3="0.341214"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.949325"
                        y3="-1.825823"
                        z3="1.232457"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.328885"
                        y3="-2.262805"
                        z3="1.870207"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a12" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a31" order="S"/>
                  <bond atomRefs2="a23 a33" order="S"/>
                  <bond atomRefs2="a23 a32" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
               </bondArray>
               <formula concise="C15H21N2O2P2Re">
                  <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">488.32722199999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2292,.6809,2.3394;1.2057,1.5387,3.4276;-.0168,2.1293,3.788;-1.1487,1.8585,3.0564;-1.0843,.9896,1.9308;.1213,.4113,1.6099;-.0677,2.7994,4.6502;2.1185,1.729,3.9924;-2.1106,2.301,3.3208;-2.1949,.7785,1.0697;-3.1637,1.1621,1.4107;2.4972,.0027,1.9079;2.4952,-1.0396,2.2743;3.3834,.5057,2.3237;-2.1177,-.6954,.0458;2.5231,-.1408,.0596;.3737,-1.4607,-2.0641;.4454,-1.9008,-3.1354;-1.167,2.0084,-.5826;-3.278,-.41,-1.3391;-2.9119,-2.0708,.9587;3.1483,1.4873,-.4928;3.9036,-1.288,-.2695;.5436,-2.4188,.452;.7151,-3.4566,.9508;.2591,-.7055,-.3098;-.2938,1.3176,-.9836;-1.9067,3.2685,-.5254;3.2122,1.4922,-1.5905;4.1331,1.7264,-.063;2.4155,2.2513,-.196;4.0322,-1.3804,-1.3577;3.6355,-2.2781,.126;4.8473,-.9464,.1827;-2.9637,3.1036,-.7769;-1.4668,3.99,-1.2319;-1.8574,3.6764,.4945;-2.8779,.3821,-1.9864;-4.2762,-.1227,-.9734;-3.3602,-1.3322,-1.9322;-2.899,-2.9815,.3412;-3.9493,-1.8258,1.2325;-2.3289,-2.2628,1.8702;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</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">1353</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-18_dneb_freq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">186</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">439</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2474.2759396426 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">4.881e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.030 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.020 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.051 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="129">0.00 0.00 0.00 0.00 0.00 0.00 -263.16 49.86 61.82 64.82 71.78 74.80 80.36 89.76 93.35 131.84 150.61 163.67 173.86 181.27 183.91 191.95 195.21 200.02 209.31 212.56 215.50 220.19 231.47 251.07 256.67 265.01 272.98 302.91 332.58 344.59 358.10 390.05 405.14 452.34 462.61 492.72 522.09 543.07 549.32 582.74 593.01 624.89 629.13 638.00 665.63 705.57 714.23 732.87 739.41 746.32 753.25 760.96 777.28 784.99 811.92 836.70 838.51 849.45 863.37 875.13 896.50 908.48 927.78 954.57 958.28 969.73 1005.82 1012.17 1022.04 1038.84 1048.78 1110.40 1135.84 1165.50 1175.44 1191.74 1286.49 1288.96 1291.24 1299.18 1304.03 1350.59 1371.96 1401.12 1416.68 1422.32 1423.21 1425.78 1427.56 1431.74 1431.87 1433.20 1433.87 1439.88 1441.60 1459.55 1511.23 1621.09 1680.16 2016.02 2075.05 2173.62 3057.86 3057.94 3058.52 3059.23 3059.48 3059.56 3134.93 3163.06 3163.97 3168.83 3169.79 3172.70 3173.44 3173.64 3183.29 3184.43 3184.47 3190.18 3204.62 3226.25 3238.59</array>
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                  </module>
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            </propertyList>
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                        x3="-1.14866"
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                        x3="-1.084296"
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                        x3="0.121262"
                        y3="0.411305"
                        z3="1.609851"/>
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                        x3="-0.067674"
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                        z3="4.650212"/>
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                        id="a8"
                        x3="2.118536"
                        y3="1.72903"
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                        id="a9"
                        x3="-2.110633"
                        y3="2.301043"
                        z3="3.320798"/>
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                        x3="-2.194942"
                        y3="0.77849"
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                        id="a11"
                        x3="-3.163704"
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                        z3="1.4107"/>
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                        id="a12"
                        x3="2.497218"
                        y3="0.002663"
                        z3="1.907938"/>
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                        id="a13"
                        x3="2.495231"
                        y3="-1.039559"
                        z3="2.274346"/>
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                        id="a14"
                        x3="3.383427"
                        y3="0.505669"
                        z3="2.323676"/>
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                        x3="2.523132"
                        y3="-0.140764"
                        z3="0.059556"/>
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                        y3="-1.460663"
                        z3="-2.064065"/>
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                        x3="0.445416"
                        y3="-1.90076"
                        z3="-3.135411"/>
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                        x3="-2.328885"
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               <bondArray>
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                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a23" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a28" order="S"/>
                  <bond atomRefs2="a20 a38" order="S"/>
                  <bond atomRefs2="a20 a39" order="S"/>
                  <bond atomRefs2="a20 a40" order="S"/>
                  <bond atomRefs2="a21 a41" order="S"/>
                  <bond atomRefs2="a21 a43" order="S"/>
                  <bond atomRefs2="a21 a42" order="S"/>
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                  <bond atomRefs2="a22 a31" order="S"/>
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                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a37" order="S"/>
                  <bond atomRefs2="a28 a36" order="S"/>
                  <bond atomRefs2="a28 a35" order="S"/>
               </bondArray>
               <formula concise="C15H21N2O2P2Re">
                  <atomArray count="15 21 2 2 2 1" elementType="C H N O P Re"/>
               </formula>
               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H18NP2.C2H3N.2CO.Re/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-3;2*1-2;/h5-8H,9H2,1-4H3;1H3;;;/q-1;;;;+1/rC15H21N2O2P2Re/c1-6-16-22(12-18,13-19)17-14(10-20(22,2)3)8-7-9-15(17)11-21(22,4)5/h7-10H,11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,22,23,3,4,2,10,12,5,1,6,15,16;28,19,27;17,18;24,25;26/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12-1;2.2,3.1;2*1.1,2.1;/rA:43nC3C3C3C3C3NHHHC3HCHHP4P4C2O1C2CCCCC2O1ReN2CHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s2;s4;s5;s10;s1;s12;s12;s10;s12;;s17;;s15;s15;s16;s16;;s24;s6s15s16s17s24;s19s26;s19;s22;s22;s22;s23;s23;s23;s28;s28;s28;s20;s20;s20;s21;s21;s21;/rC:1.2292,.6809,2.3394;1.2057,1.5387,3.4276;-.0168,2.1293,3.788;-1.1487,1.8585,3.0564;-1.0843,.9896,1.9308;.1213,.4113,1.6099;-.0677,2.7994,4.6502;2.1185,1.729,3.9924;-2.1106,2.301,3.3208;-2.1949,.7785,1.0697;-3.1637,1.1621,1.4107;2.4972,.0027,1.9079;2.4952,-1.0396,2.2743;3.3834,.5057,2.3237;-2.1177,-.6954,.0458;2.5231,-.1408,.0596;.3737,-1.4607,-2.0641;.4454,-1.9008,-3.1354;-1.167,2.0084,-.5826;-3.278,-.41,-1.3391;-2.9119,-2.0708,.9587;3.1483,1.4873,-.4928;3.9036,-1.288,-.2695;.5436,-2.4188,.452;.7151,-3.4566,.9508;.2591,-.7055,-.3098;-.2938,1.3176,-.9836;-1.9067,3.2685,-.5254;3.2122,1.4922,-1.5905;4.1331,1.7264,-.063;2.4155,2.2513,-.196;4.0322,-1.3804,-1.3577;3.6355,-2.2781,.126;4.8473,-.9464,.1827;-2.9637,3.1036,-.7769;-1.4668,3.99,-1.2319;-1.8574,3.6764,.4945;-2.8779,.3821,-1.9864;-4.2762,-.1227,-.9734;-3.3602,-1.3322,-1.9322;-2.899,-2.9815,.3412;-3.9493,-1.8258,1.2325;-2.3289,-2.2628,1.8702;/R:/0/N:28,20,21,22,23,19,3,4,2,10,12,17,24,5,1,27,6,18,25,15,16,26/E:(2,3)(4,5)(12,13)(18,19)/CRV:6.2,7.3,8.3,9.3,10.3,12.2,13.2,14.3,15.3,16.2,18.1,19.1,20.4,21.4</scalar>
               </formula>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2474.27593964</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4077.56553051</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7149.08224262</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3071.51671211</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3144.67834643</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1541.38875557</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.04015913</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">92.999999755240</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">92.999999755240</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">185.999999510480</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-125.466540271154</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.522344690339</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-131.988884961494</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="439">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="439">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="439"
                            units="nonsi:electronvolt">-2101.5161 -2101.2227 -523.1611 -523.1132 -392.2185 -391.5025 -280.1906 -280.1196 -280.0345 -279.9237 -279.7817 -279.4741 -278.9486 -278.9427 -278.7282 -278.6562 -278.5404 -278.5018 -278.4521 -278.4029 -277.9382 -180.5655 -180.2531 -129.9615 -129.9482 -129.8903 -129.6419 -129.6380 -129.5920 -86.5164 -47.2165 -47.0712 -46.9287 -29.5130 -29.4819 -26.4552 -25.1543 -22.5988 -22.2819 -21.5183 -21.1208 -21.0128 -19.8137 -19.4853 -19.2087 -18.9012 -17.2688 -16.8085 -15.4728 -15.1796 -14.8590 -14.2937 -14.1764 -13.9984 -13.5873 -13.0166 -12.9146 -12.8717 -12.6450 -12.3977 -12.3043 -12.2091 -12.1012 -11.9628 -11.8935 -11.7861 -11.6123 -11.5576 -11.4900 -11.4072 -11.3413 -11.2677 -11.2597 -11.1238 -11.0470 -10.9341 -10.6208 -10.5210 -10.1863 -9.9397 -9.7810 -9.5853 -9.4615 -9.2213 -9.1197 -8.5987 -8.2024 -7.6700 -7.0829 -5.8563 -5.6804 -5.5271 -4.9101 -0.7851 -0.3152 0.2997 0.3346 0.9848 1.3420 1.4262 1.4380 1.6933 1.7909 1.9321 1.9514 2.2120 2.3889 2.5405 2.5863 2.7885 2.9772 3.0866 3.1740 3.2370 3.4232 3.4763 3.6521 3.6768 3.6965 3.8442 3.8678 3.9935 4.0936 4.1289 4.3504 4.5042 4.5470 4.6836 4.7168 4.9205 4.9651 5.2056 5.8463 5.9871 6.3626 6.5263 6.8379 7.3187 7.9084 8.3658 8.4735 8.7201 8.8499 8.9577 9.1392 9.6567 9.9609 10.0355 10.4383 10.7481 10.9243 11.0606 11.2604 11.5604 11.7302 12.2108 12.4549 12.6220 12.7585 13.0065 13.2093 13.3226 13.5825 13.7977 14.0893 14.1327 14.1589 14.3727 14.5776 14.9576 15.0389 15.4052 15.5933 15.7880 15.9357 16.1071 16.3288 16.4469 16.5478 16.7289 16.9383 17.0269 17.1304 17.3032 17.5468 17.6147 17.7003 17.8036 17.9235 18.0972 18.2045 18.2847 18.2976 18.3932 18.4870 18.6403 18.7357 18.8884 18.8922 18.9819 19.0548 19.2171 19.2890 19.4439 19.4883 19.6291 19.7962 19.9084 20.0448 20.0846 20.3586 20.4220 20.4581 20.5543 20.7483 20.9746 21.0454 21.2819 21.5915 21.6228 21.8154 21.9749 22.0811 22.2291 22.5757 23.0914 23.2376 23.4626 23.6601 23.9962 24.2784 24.5700 24.7060 24.9554 25.2581 25.7161 26.0360 26.2957 26.5098 26.9125 27.1165 27.3623 27.6431 27.8424 28.1416 28.2402 28.4130 29.1331 29.2166 29.4236 30.0254 30.2814 30.5350 30.8288 31.2124 31.4877 31.7372 31.9590 32.2207 32.4355 32.5350 32.6856 33.1726 33.4343 33.5325 33.6907 33.9553 34.1563 34.6955 34.9309 35.4380 35.8912 36.2947 36.4799 36.8480 37.2502 38.1264 38.1575 38.5536 39.1138 39.3579 39.7432 39.8222 40.1948 40.6884 40.9812 41.2325 41.3620 41.5134 41.7052 41.8730 41.9923 42.4854 42.9191 43.2257 43.6322 43.8140 45.6372 46.0014 46.0806 46.1359 46.2772 46.5290 46.8050 47.0373 47.1922 47.3169 47.5206 47.6225 47.7778 47.9281 48.1152 48.2607 48.5381 48.6615 48.7132 48.8284 48.9694 49.0690 49.1764 49.3587 49.4589 49.5881 49.9022 50.1531 50.6498 50.6950 50.9927 51.0728 51.3860 51.7152 52.0561 52.3420 52.5537 52.7401 52.9507 53.0820 53.2975 53.3954 53.4439 53.6530 53.6759 53.9364 54.0341 54.2701 54.3848 54.5145 54.7190 54.8162 54.9767 55.4830 55.5943 55.9687 56.4244 56.8887 57.1645 57.7362 58.6214 58.6838 59.1083 59.6803 60.2275 60.6959 60.9885 61.1945 61.3991 61.7102 61.8081 61.8595 62.8683 63.3507 63.9376 64.4796 64.9168 65.5146 65.9726 66.1556 66.3702 66.4557 66.5815 66.6799 66.7465 66.9070 66.9770 67.2181 67.4875 67.7045 68.0823 68.2503 69.3723 70.6796 71.6545 71.9498 72.5002 72.9552 73.0351 73.0678 73.1412 73.3286 73.6511 74.1243 74.1556 74.4312 74.7542 75.3253 76.1522 76.8351 77.6812 78.3507 78.3999 79.4125 79.5705 79.7209 79.9902 80.1923 80.2733 80.3664 80.3890 80.5544 80.7468 81.0435 81.9117 82.2627 82.9881 83.2336 84.3094 85.9250 86.2801 88.5659 88.6748 88.7622 89.0228 92.0173 94.3535 98.6139 102.6659 102.9988 1796.1861 13792.2225</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="43">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="43">C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="43">0.059109 -0.079276 0.051582 -0.058615 0.192407 -0.298005 0.021149 0.004992 0.005136 -0.351891 0.011746 -0.040539 0.099564 0.050354 0.105142 0.015127 0.062180 -0.171313 -0.057935 -0.157046 -0.149599 -0.157067 -0.156161 0.027285 -0.185094 0.067249 -0.143330 0.039735 0.090328 0.062991 0.090001 0.093509 0.096121 0.066842 0.070178 0.080502 0.079114 0.085729 0.063166 0.082550 0.081240 0.061025 0.089818</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="43">C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="43">0.039268 -0.100719 -0.003356 -0.071849 0.040522 -0.032714 0.036556 0.031709 0.032294 -0.323598 0.013495 -0.158068 0.059975 0.033399 0.801577 0.799974 0.117721 -0.056142 0.063556 -0.202325 -0.204087 -0.203459 -0.201906 0.101875 -0.069089 -1.092935 -0.054578 -0.068500 0.047388 0.030469 0.048108 0.049181 0.050498 0.032862 0.056411 0.055254 0.060563 0.043777 0.031019 0.043923 0.042896 0.030982 0.048074</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="43">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="43">C C C C C N H H H C H C H H P P C O C C C C C C O Re N C H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="43">5.9409 6.0793 5.9484 6.0586 5.8076 7.2980 0.9789 0.9950 0.9949 6.3519 0.9883 6.0405 0.9004 0.9496 14.8949 14.9849 5.9378 8.1713 6.0579 6.1570 6.1496 6.1571 6.1562 5.9727 8.1851 14.9328 7.1433 5.9603 0.9097 0.9370 0.9100 0.9065 0.9039 0.9332 0.9298 0.9195 0.9209 0.9143 0.9368 0.9175 0.9188 0.9390 0.9102</array>
                     <array dataType="xsd:double" dictRef="o:za" size="43">6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 15.0000 15.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 15.0000 7.0000 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 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="43">0.0591 -0.0793 0.0516 -0.0586 0.1924 -0.2980 0.0211 0.0050 0.0051 -0.3519 0.0117 -0.0405 0.0996 0.0504 0.1051 0.0151 0.0622 -0.1713 -0.0579 -0.1570 -0.1496 -0.1571 -0.1562 0.0273 -0.1851 0.0672 -0.1433 0.0397 0.0903 0.0630 0.0900 0.0935 0.0961 0.0668 0.0702 0.0805 0.0791 0.0857 0.0632 0.0825 0.0812 0.0610 0.0898</array>
                     <array dataType="xsd:double" dictRef="o:va" size="43">4.0018 3.8855 3.8573 3.8793 3.9090 3.2464 0.9812 0.9946 0.9927 3.5821 0.9982 3.7757 0.9836 0.9924 4.0278 4.0258 3.5487 2.4805 3.9733 3.8975 3.8988 3.8754 3.8972 3.5764 2.4628 5.2052 3.1970 3.9412 0.9878 0.9856 0.9980 0.9866 0.9930 0.9852 0.9949 0.9922 0.9943 0.9995 0.9845 0.9874 0.9872 0.9873 0.9933</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="43">4.0018 3.8855 3.8573 3.8793 3.9090 3.2464 0.9812 0.9946 0.9927 3.5821 0.9982 3.7757 0.9836 0.9924 4.0278 4.0258 3.5487 2.4805 3.9733 3.8975 3.8988 3.8754 3.8972 3.5764 2.4628 5.2052 3.1970 3.9412 0.9878 0.9856 0.9980 0.9866 0.9930 0.9852 0.9949 0.9922 0.9943 0.9995 0.9845 0.9874 0.9872 0.9873 0.9933</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="43">-0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -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="48">1.4730 1.3211 1.0302 1.2926 0.9726 1.5025 0.9729 1.2788 0.9749 1.2309 1.2392 0.4347 0.9250 0.9915 0.2619 0.9127 0.9221 0.9530 1.0236 1.0202 0.6148 0.9978 1.0347 0.6679 2.1982 1.1641 0.2123 2.3994 1.1040 0.9573 0.9493 0.9583 0.9582 0.9515 0.9574 0.9623 0.9504 0.9561 0.9575 0.9537 0.9516 2.1605 1.2137 0.2266 0.5288 0.9350 0.9448 0.9326</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="48">0 1 0 5 0 11 1 2 1 7 2 3 2 6 3 4 3 8 4 5 4 9 5 25 9 10 9 14 9 18 11 12 11 13 11 15 14 19 14 20 14 25 15 21 15 22 15 25 16 17 16 25 17 25 18 26 18 27 19 37 19 38 19 39 20 40 20 41 20 42 21 28 21 29 21 30 22 31 22 32 22 33 23 24 23 25 24 25 25 26 27 34 27 35 27 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.068467924</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1603.358058791288</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-22.70660 22.58609 -0.12050 83.83181 -81.75669 2.07512 81.21572 -80.24967 0.96606</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.29214</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">5.82615</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">509.50</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1603.35805879</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.33360864</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02262401</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">-1602.99899360</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02545655</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.33360864</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.35906519</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1602.99899360</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1602.99804939</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">0.03970555</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01640263</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02117730</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07728549</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1602.99804939</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07728549</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1603.07533487</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.28272392</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
