<?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 7s6p5d1f 10s7p1d 7s4p1d 4s1p 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">3s2p1d 6s3p2d1f 4s3p1d 3s2p1d 2s1p 3s2p1d</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">C C C C C C Ir P C C N C C C C C P H H H H H H H H H H H H H O H H O H C H H H C H H H C H H H C H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="51">1 1 1 1 1 1 2 3 1 1 4 1 1 1 1 1 3 5 5 5 5 5 5 5 5 5 5 5 5 5 6 5 5 6 5 1 5 5 5 1 5 5 5 1 5 5 5 1 5 5 5</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">Ir</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">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ir</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="-3.044642"
                        y3="0.653681"
                        z3="-1.208948"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.235533"
                        y3="0.033537"
                        z3="-0.230938"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.932949"
                        y3="-0.66965"
                        z3="0.774596"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.325768"
                        y3="-0.742777"
                        z3="0.812349"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.09144"
                        y3="-0.120745"
                        z3="-0.173342"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.437649"
                        y3="0.575736"
                        z3="-1.189705"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="-0.210027"
                        y3="0.151553"
                        z3="-0.336878"/>
                  <atom elementType="P"
                        id="a8"
                        x3="0.182624"
                        y3="-2.071696"
                        z3="-0.743473"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.933548"
                        y3="-2.166939"
                        z3="-0.325824"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.646603"
                        y3="-0.913752"
                        z3="-0.485455"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.934554"
                        y3="0.253043"
                        z3="-0.471221"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.569089"
                        y3="1.447583"
                        z3="-0.483951"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.955058"
                        y3="1.540269"
                        z3="-0.502453"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.704324"
                        y3="0.361046"
                        z3="-0.547448"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.055594"
                        y3="-0.858396"
                        z3="-0.549031"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.713574"
                        y3="2.685216"
                        z3="-0.540622"/>
                  <atom elementType="P"
                        id="a17"
                        x3="0.000409"
                        y3="2.369193"
                        z3="0.097708"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.617024"
                        y3="-1.79376"
                        z3="-0.578632"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.436113"
                        y3="2.519232"
                        z3="-0.5055"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.795845"
                        y3="0.403945"
                        z3="-0.58248"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.210232"
                        y3="3.536795"
                        z3="-0.049668"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.578497"
                        y3="2.963554"
                        z3="-1.601143"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.822067"
                        y3="-2.2573"
                        z3="1.079286"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.490583"
                        y3="-3.055405"
                        z3="-0.654812"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.566326"
                        y3="1.21698"
                        z3="-2.018742"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.019591"
                        y3="1.068326"
                        z3="-1.974826"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.182556"
                        y3="-0.179023"
                        z3="-0.150483"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.818454"
                        y3="-1.296736"
                        z3="1.617363"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.365527"
                        y3="-1.188262"
                        z3="1.555258"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.022808"
                        y3="-0.079986"
                        z3="1.3362"/>
                  <atom elementType="O"
                        id="a31"
                        x3="0.255054"
                        y3="-0.303425"
                        z3="2.587105"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.607558"
                        y3="-0.561167"
                        z3="2.934423"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.908123"
                        y3="-1.238111"
                        z3="2.507602"/>
                  <atom elementType="O"
                        id="a34"
                        x3="1.624643"
                        y3="-2.259662"
                        z3="2.283072"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.481196"
                        y3="-2.157558"
                        z3="2.711954"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.643005"
                        y3="-3.381244"
                        z3="0.223669"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.730277"
                        y3="-3.301211"
                        z3="0.081733"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.299383"
                        y3="-4.37969"
                        z3="-0.087379"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.398042"
                        y3="-3.236156"
                        z3="1.284436"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.060449"
                        y3="-2.627035"
                        z3="-2.473979"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.318932"
                        y3="-3.649826"
                        z3="-2.622682"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.132834"
                        y3="-2.592897"
                        z3="-2.718962"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.474377"
                        y3="-1.939924"
                        z3="-3.144677"/>
                  <atom elementType="C"
                        id="a44"
                        x3="0.027415"
                        y3="2.902267"
                        z3="1.844084"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.418624"
                        y3="3.92458"
                        z3="1.95877"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.002205"
                        y3="2.858611"
                        z3="2.22976"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.627496"
                        y3="2.184538"
                        z3="2.420656"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-1.008254"
                        y3="3.657775"
                        z3="-0.717156"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.051016"
                        y3="3.533219"
                        z3="-0.39003"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.663329"
                        y3="4.674453"
                        z3="-0.473846"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.977592"
                        y3="3.507201"
                        z3="-1.805737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
               </bondArray>
               <formula concise="C17H28IrNO2P2">
                  <atomArray count="17 28 1 1 2 2" elementType="C H Ir N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">504.3519219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H23NO2P2.C6H5.Ir/c1-15(2)8-9-6-5-7-10(12-9)11(16(3)4)17-14-18-13;1-2-4-6-5-3-1;/h5-7,11,14H,8,13H2,1-4H3;1-5H;/q-1;;+1/rC17H28IrNO2P2/c1-22(2)13-15-11-8-12-16-17-23(3,4)18(22,19(15)16,25-21-26-20-24-17)14-9-6-5-7-10-14/h5-12,17,20-21H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:44,48,36,40,14,13,15,16,12,10,9,11,31,34,17,8,23,33;5,4,6,3,1,2;7/E:(1,2)(3,4);(2,3)(4,5);/CRV:5.3,6.3,7.3,9.3,10.3,12-1,13.3,14.3,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.2;/rA:51nC3C3C3C3C3C3IrP4CC3NC3C3C3C3CP4HHHHHH2HHHHHHH2O3HH2O3HCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s7;s8;s9;s7s10;s11;s12;s13;s10s14;s12;s7s16;s15;s13;s14;s16;s16;s9;s9;s1;s6;s5;s4;s3;s7;s30;s31;s31;s23s33;s34;s8;s36;s36;s36;s8;s40;s40;s40;s17;s44;s44;s44;s17;s48;s48;s48;/rC:-3.0446,.6537,-1.2089;-2.2355,.0335,-.2309;-2.9329,-.6696,.7746;-4.3258,-.7428,.8123;-5.0914,-.1207,-.1733;-4.4376,.5757,-1.1897;-.21,.1516,-.3369;.1826,-2.0717,-.7435;1.9335,-2.1669,-.3258;2.6466,-.9138,-.4855;1.9346,.253,-.4712;2.5691,1.4476,-.484;3.9551,1.5403,-.5025;4.7043,.361,-.5474;4.0556,-.8584,-.549;1.7136,2.6852,-.5406;.0004,2.3692,.0977;4.617,-1.7938,-.5786;4.4361,2.5192,-.5055;5.7958,.4039,-.5825;2.2102,3.5368,-.0497;1.5785,2.9636,-1.6011;1.8221,-2.2573,1.0793;2.4906,-3.0554,-.6548;-2.5663,1.217,-2.0187;-5.0196,1.0683,-1.9748;-6.1826,-.179,-.1505;-4.8185,-1.2967,1.6174;-2.3655,-1.1883,1.5553;.0228,-.08,1.3362;.2551,-.3034,2.5871;-.6076,-.5612,2.9344;.9081,-1.2381,2.5076;1.6246,-2.2597,2.2831;2.4812,-2.1576,2.712;-.643,-3.3812,.2237;-1.7303,-3.3012,.0817;-.2994,-4.3797,-.0874;-.398,-3.2362,1.2844;-.0604,-2.627,-2.474;.3189,-3.6498,-2.6227;-1.1328,-2.5929,-2.719;.4744,-1.9399,-3.1447;.0274,2.9023,1.8441;.4186,3.9246,1.9588;-1.0022,2.8586,2.2298;.6275,2.1845,2.4207;-1.0083,3.6578,-.7172;-2.051,3.5332,-.39;-.6633,4.6745,-.4738;-.9776,3.5072,-1.8057;/R:/0/N:44,48,36,40,5,4,6,14,3,1,13,15,16,2,12,10,9,7,11,34,31,17,8,23,30,33/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.5,20.3,21.3,22.4,23.4,24.2,25.2,26.2</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">1479</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-20_nebts_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">200</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">488</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2728.2801342412 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">2.714e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.050 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">0.022 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.075 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="153">0.00 0.00 0.00 0.00 0.00 0.00 -1477.18 26.32 35.53 40.89 45.16 59.66 64.34 74.61 96.17 109.07 130.88 147.53 166.14 172.59 183.52 187.58 198.49 200.54 202.58 215.81 219.70 220.22 227.19 241.08 250.41 260.70 272.70 274.83 294.00 305.60 344.11 377.80 378.77 393.84 403.83 411.40 477.83 493.86 509.58 515.72 561.27 579.68 593.88 621.95 626.71 630.81 645.15 672.44 702.72 710.11 724.41 732.41 743.05 746.62 752.72 763.31 768.01 778.24 784.87 811.26 824.06 833.08 850.36 863.83 870.56 879.95 892.64 905.85 914.98 917.18 935.90 961.12 970.47 993.36 1006.61 1009.12 1012.09 1024.50 1036.51 1047.99 1057.65 1090.82 1101.46 1113.76 1142.81 1161.70 1166.09 1176.24 1187.89 1190.65 1213.34 1285.12 1289.90 1291.63 1299.73 1304.72 1305.90 1320.70 1347.30 1369.90 1389.34 1406.67 1417.43 1423.91 1425.98 1428.82 1432.01 1435.00 1440.18 1444.22 1456.29 1463.00 1500.67 1510.61 1539.88 1577.91 1596.45 1635.11 1636.80 1657.67 1675.69 1689.44 3054.67 3056.89 3057.50 3058.34 3061.34 3127.22 3133.05 3156.22 3159.76 3166.38 3170.20 3171.58 3171.78 3180.56 3180.71 3185.85 3188.59 3191.96 3195.24 3207.73 3213.97 3227.82 3234.64 3876.83 3892.28</array>
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                  <atom elementType="H"
                        id="a19"
                        x3="4.436113"
                        y3="2.519232"
                        z3="-0.5055"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.795845"
                        y3="0.403945"
                        z3="-0.58248"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.210232"
                        y3="3.536795"
                        z3="-0.049668"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.578497"
                        y3="2.963554"
                        z3="-1.601143"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.822067"
                        y3="-2.2573"
                        z3="1.079286"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.490583"
                        y3="-3.055405"
                        z3="-0.654812"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.566326"
                        y3="1.21698"
                        z3="-2.018742"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.019591"
                        y3="1.068326"
                        z3="-1.974826"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.182556"
                        y3="-0.179023"
                        z3="-0.150483"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.818454"
                        y3="-1.296736"
                        z3="1.617363"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.365527"
                        y3="-1.188262"
                        z3="1.555258"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.022808"
                        y3="-0.079986"
                        z3="1.3362"/>
                  <atom elementType="O"
                        id="a31"
                        x3="0.255054"
                        y3="-0.303425"
                        z3="2.587105"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.607558"
                        y3="-0.561167"
                        z3="2.934423"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.908123"
                        y3="-1.238111"
                        z3="2.507602"/>
                  <atom elementType="O"
                        id="a34"
                        x3="1.624643"
                        y3="-2.259662"
                        z3="2.283072"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.481196"
                        y3="-2.157558"
                        z3="2.711954"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.643005"
                        y3="-3.381244"
                        z3="0.223669"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.730277"
                        y3="-3.301211"
                        z3="0.081733"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.299383"
                        y3="-4.37969"
                        z3="-0.087379"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.398042"
                        y3="-3.236156"
                        z3="1.284436"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.060449"
                        y3="-2.627035"
                        z3="-2.473979"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.318932"
                        y3="-3.649826"
                        z3="-2.622682"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.132834"
                        y3="-2.592897"
                        z3="-2.718962"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.474377"
                        y3="-1.939924"
                        z3="-3.144677"/>
                  <atom elementType="C"
                        id="a44"
                        x3="0.027415"
                        y3="2.902267"
                        z3="1.844084"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.418624"
                        y3="3.92458"
                        z3="1.95877"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.002205"
                        y3="2.858611"
                        z3="2.22976"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.627496"
                        y3="2.184538"
                        z3="2.420656"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-1.008254"
                        y3="3.657775"
                        z3="-0.717156"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.051016"
                        y3="3.533219"
                        z3="-0.39003"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.663329"
                        y3="4.674453"
                        z3="-0.473846"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.977592"
                        y3="3.507201"
                        z3="-1.805737"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a8 a40" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a51" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
               </bondArray>
               <formula concise="C17H28IrNO2P2">
                  <atomArray count="17 28 1 1 2 2" elementType="C H Ir N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">504.3519219999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H23NO2P2.C6H5.Ir/c1-15(2)8-9-6-5-7-10(12-9)11(16(3)4)17-14-18-13;1-2-4-6-5-3-1;/h5-7,11,14H,8,13H2,1-4H3;1-5H;/q-1;;+1/rC17H28IrNO2P2/c1-22(2)13-15-11-8-12-16-17-23(3,4)18(22,19(15)16,25-21-26-20-24-17)14-9-6-5-7-10-14/h5-12,17,20-21H,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:44,48,36,40,14,13,15,16,12,10,9,11,31,34,17,8,23,33;5,4,6,3,1,2;7/E:(1,2)(3,4);(2,3)(4,5);/CRV:5.3,6.3,7.3,9.3,10.3,12-1,13.3,14.3,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.2;/rA:51nC3C3C3C3C3C3IrP4CC3NC3C3C3C3CP4HHHHHH2HHHHHHH2O3HH2O3HCHHHCHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s2;s7;s8;s9;s7s10;s11;s12;s13;s10s14;s12;s7s16;s15;s13;s14;s16;s16;s9;s9;s1;s6;s5;s4;s3;s7;s30;s31;s31;s23s33;s34;s8;s36;s36;s36;s8;s40;s40;s40;s17;s44;s44;s44;s17;s48;s48;s48;/rC:-3.0446,.6537,-1.2089;-2.2355,.0335,-.2309;-2.9329,-.6696,.7746;-4.3258,-.7428,.8123;-5.0914,-.1207,-.1733;-4.4376,.5757,-1.1897;-.21,.1516,-.3369;.1826,-2.0717,-.7435;1.9335,-2.1669,-.3258;2.6466,-.9138,-.4855;1.9346,.253,-.4712;2.5691,1.4476,-.484;3.9551,1.5403,-.5025;4.7043,.361,-.5474;4.0556,-.8584,-.549;1.7136,2.6852,-.5406;.0004,2.3692,.0977;4.617,-1.7938,-.5786;4.4361,2.5192,-.5055;5.7958,.4039,-.5825;2.2102,3.5368,-.0497;1.5785,2.9636,-1.6011;1.8221,-2.2573,1.0793;2.4906,-3.0554,-.6548;-2.5663,1.217,-2.0187;-5.0196,1.0683,-1.9748;-6.1826,-.179,-.1505;-4.8185,-1.2967,1.6174;-2.3655,-1.1883,1.5553;.0228,-.08,1.3362;.2551,-.3034,2.5871;-.6076,-.5612,2.9344;.9081,-1.2381,2.5076;1.6246,-2.2597,2.2831;2.4812,-2.1576,2.712;-.643,-3.3812,.2237;-1.7303,-3.3012,.0817;-.2994,-4.3797,-.0874;-.398,-3.2362,1.2844;-.0604,-2.627,-2.474;.3189,-3.6498,-2.6227;-1.1328,-2.5929,-2.719;.4744,-1.9399,-3.1447;.0274,2.9023,1.8441;.4186,3.9246,1.9588;-1.0022,2.8586,2.2298;.6275,2.1845,2.4207;-1.0083,3.6578,-.7172;-2.051,3.5332,-.39;-.6633,4.6745,-.4738;-.9776,3.5072,-1.8057;/R:/0/N:44,48,36,40,5,4,6,14,3,1,13,15,16,2,12,10,9,7,11,34,31,17,8,23,30,33/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.5,20.3,21.3,22.4,23.4,24.2,25.2,26.2</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">-1654.90592345</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2728.28013424</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4383.18605769</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7738.39005258</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3355.20399490</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3230.09245685</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1575.18653341</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05060949</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">100.000042317080</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">100.000042317080</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">200.000084634160</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-131.588805987617</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.029745136064</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-138.618551123682</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="488">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="488"
                            units="nonsi:electronvolt">-2101.4797 -2101.0733 -522.4975 -521.8717 -392.4648 -279.9862 -279.8547 -279.0434 -279.0173 -278.7161 -278.6201 -278.5952 -278.5575 -278.3375 -278.2006 -277.7374 -277.7310 -277.6184 -277.5603 -277.5369 -277.5170 -277.4847 -180.5365 -180.1185 -129.9312 -129.9159 -129.8642 -129.5053 -129.4995 -129.4623 -99.7758 -54.6007 -54.4062 -53.9882 -27.5376 -26.5894 -26.3351 -22.6474 -22.6214 -22.3925 -21.5219 -20.9530 -19.8612 -19.6799 -19.5036 -19.4217 -19.0567 -18.9450 -17.3467 -16.9448 -15.7271 -15.5791 -15.4861 -15.1056 -14.6805 -14.3027 -13.7447 -13.5009 -13.2855 -13.1208 -12.9143 -12.7824 -12.3010 -12.1942 -12.0700 -11.8913 -11.8593 -11.6637 -11.6052 -11.5384 -11.4745 -11.3677 -11.2220 -11.1396 -11.0386 -10.7930 -10.6893 -10.4978 -10.3586 -10.0070 -9.9319 -9.7772 -9.6652 -9.5727 -9.4893 -9.3482 -9.1262 -8.6545 -8.5373 -8.1562 -7.7764 -7.1567 -7.0391 -6.9969 -6.3950 -6.2137 -6.0083 -5.7487 -5.3937 -5.1132 -0.8982 -0.2360 0.1283 0.7395 1.1281 1.2828 1.4565 1.6319 1.8173 2.2270 2.2666 2.4570 2.5709 2.7347 2.8856 2.9856 3.0537 3.2274 3.3113 3.3951 3.5001 3.6281 3.7069 3.7811 3.9240 3.9882 4.0859 4.1435 4.3692 4.4875 4.5696 4.7050 4.7704 4.9158 4.9963 5.1727 5.2214 5.4377 5.7949 5.9936 6.1302 6.5276 6.8318 7.1390 7.5004 7.6717 7.9284 8.1881 8.5155 8.5517 8.7197 8.7544 8.9443 9.0783 9.4953 9.6188 9.8710 10.0431 10.2380 10.7433 10.7715 10.8518 11.1883 11.4239 11.6075 11.8493 12.1821 12.3144 12.5227 12.6347 12.8882 13.0976 13.2706 13.3096 13.4881 13.6961 13.8374 14.0012 14.1309 14.2419 14.3151 14.5324 14.6343 14.8575 15.0623 15.1341 15.3116 15.5232 15.7880 15.9435 16.0852 16.1238 16.2523 16.4581 16.6898 16.7459 16.9419 17.1943 17.3222 17.3684 17.3988 17.6269 17.6686 17.8753 17.9390 18.0885 18.1075 18.1400 18.1858 18.3521 18.4431 18.5595 18.7109 18.7791 18.8184 18.9205 19.0510 19.0682 19.2232 19.3290 19.4481 19.5642 19.6790 19.7793 19.8524 20.1466 20.1845 20.3059 20.3798 20.4488 20.5911 20.6901 20.7519 20.9420 21.1467 21.3548 21.4992 21.7209 21.8851 22.0396 22.2649 22.3234 22.5311 22.7056 22.9797 23.0658 23.3519 23.3863 23.8286 24.1166 24.5446 24.9300 25.0452 25.1175 25.4040 26.0130 26.1043 26.3637 26.6146 26.7337 27.1090 27.4000 27.4899 27.7156 27.8729 28.1290 28.7084 28.8540 29.1796 29.2490 29.3492 29.4951 29.7934 30.2899 30.8589 30.9879 31.1086 31.5223 31.9101 32.3723 33.1438 33.2832 33.5248 33.6672 33.8672 34.0105 34.5239 34.5687 34.8199 35.0912 35.1434 35.2999 35.7376 35.8490 36.2057 36.2872 36.4414 36.5809 36.9813 37.0041 37.1627 37.4374 37.9476 38.2943 38.5325 39.1082 39.5055 39.9519 40.2165 40.4225 41.0819 41.3297 41.3603 41.6193 41.6765 41.8306 41.9363 42.2486 42.2931 42.4487 42.9939 43.2272 43.4436 44.0586 44.6759 44.7834 45.3736 45.5535 45.8436 46.6377 46.6675 46.7524 46.9154 47.0175 47.1773 47.5016 47.6145 47.7934 48.0096 48.0588 48.2832 48.4408 48.6090 48.7891 48.9445 49.0272 49.1603 49.2099 49.3237 49.4072 49.4997 49.5946 49.6845 49.7485 49.9725 50.2434 50.6017 50.7025 51.0497 51.3119 51.7926 51.8736 52.0096 52.2915 52.5972 52.6911 52.9136 53.0361 53.2088 53.3019 53.4069 53.5657 53.7036 53.7945 54.0434 54.1634 54.1913 54.3131 54.5636 54.5973 54.8167 54.8925 55.0922 55.2316 55.3605 55.5930 55.7199 55.8224 56.3904 56.9896 57.2812 58.1083 58.3771 58.6838 58.7642 58.8892 59.0973 59.7001 59.8717 60.1860 60.5937 60.7585 61.2053 61.3053 61.3434 61.4217 61.7127 62.3203 62.7051 63.3191 63.6474 63.8746 63.9463 64.6622 64.9788 65.1157 65.3424 65.4950 65.7905 65.9476 66.3183 66.5678 66.6032 66.6808 66.8364 66.9162 67.1710 67.3195 67.5322 67.6632 67.9955 69.3088 70.1258 70.3984 71.2013 71.6017 72.0763 72.3694 72.7818 73.2311 73.2905 73.5106 73.7440 74.0130 74.4799 74.6049 74.7370 74.9369 75.5032 75.8030 75.9712 77.0543 78.4355 78.6524 78.9612 79.5302 79.5774 79.6461 79.8414 80.0425 80.1662 80.3076 80.4175 80.5773 80.6951 80.8024 81.0889 81.7522 82.6100 83.0443 83.1813 84.1371 84.5464 85.0936 85.6204 85.9672 86.2637 88.7846 89.8477 91.3085 96.4987 98.5692 99.4476 103.3289 104.8625 109.1507 1566.0144 9792.6553</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="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">C C C C C C Ir P C C N C C C C C P H H H H H H H H H H H H H O H H O H C H H H C H H H C H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="51">-0.080106 -0.115169 -0.091962 -0.007018 -0.045129 -0.008751 -0.043370 0.097268 -0.351094 0.124421 -0.279808 0.064959 -0.072575 0.053094 -0.059413 -0.082653 0.065470 0.010792 0.008206 0.024059 0.060048 0.091233 0.276502 0.033744 -0.006708 -0.002268 0.001423 -0.003269 -0.030718 0.237565 -0.340241 0.178127 0.245836 -0.399841 0.162645 -0.169602 0.090700 0.063661 0.075994 -0.164223 0.061883 0.089238 0.079428 -0.168508 0.060965 0.088425 0.104740 -0.176909 0.099581 0.067801 0.081526</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">C C C C C C Ir P C C N C C C C C P H H H H H H H H H H H H H O H H O H C H H H C H H H C H H H C H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="51">-0.060650 -0.098134 -0.063573 -0.045432 -0.068817 -0.044955 -0.729842 0.778322 -0.320028 0.047562 -0.006934 0.032547 -0.084921 -0.002991 -0.066127 -0.168852 0.783439 0.035128 0.033116 0.037388 0.037381 0.055467 0.065299 0.020723 0.023536 0.023896 0.024033 0.023882 0.012626 0.082233 -0.037498 0.073666 0.017277 -0.128062 0.063761 -0.206165 0.043653 0.032813 0.038506 -0.207371 0.030683 0.044305 0.042855 -0.204613 0.028996 0.047380 0.047184 -0.208144 0.050409 0.032679 0.042365</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">C C C C C C Ir P C C N C C C C C P H H H H H H H H H H H H H O H H O H C H H H C H H H C H H H C H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="51">6.0801 6.1152 6.0920 6.0070 6.0451 6.0088 17.0434 14.9027 6.3511 5.8756 7.2798 5.9350 6.0726 5.9469 6.0594 6.0827 14.9345 0.9892 0.9918 0.9759 0.9400 0.9088 0.7235 0.9663 1.0067 1.0023 0.9986 1.0033 1.0307 0.7624 8.3402 0.8219 0.7542 8.3998 0.8374 6.1696 0.9093 0.9363 0.9240 6.1642 0.9381 0.9108 0.9206 6.1685 0.9390 0.9116 0.8953 6.1769 0.9004 0.9322 0.9185</array>
                     <array dataType="xsd:double" dictRef="o:za" size="51">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 17.0000 15.0000 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 15.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="51">-0.0801 -0.1152 -0.0920 -0.0070 -0.0451 -0.0088 -0.0434 0.0973 -0.3511 0.1244 -0.2798 0.0650 -0.0726 0.0531 -0.0594 -0.0827 0.0655 0.0108 0.0082 0.0241 0.0600 0.0912 0.2765 0.0337 -0.0067 -0.0023 0.0014 -0.0033 -0.0307 0.2376 -0.3402 0.1781 0.2458 -0.3998 0.1626 -0.1696 0.0907 0.0637 0.0760 -0.1642 0.0619 0.0892 0.0794 -0.1685 0.0610 0.0884 0.1047 -0.1769 0.0996 0.0678 0.0815</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">3.9267 3.7109 3.9442 3.8360 3.8371 3.8371 3.7660 4.1471 3.4405 3.9680 3.2961 3.9817 3.8958 3.8587 3.8823 3.7771 4.0968 0.9940 0.9943 0.9816 0.9911 0.9839 0.9646 0.9935 0.9844 0.9785 0.9801 0.9783 0.9979 1.0046 2.1778 1.0187 1.0622 2.1075 1.0199 3.8822 0.9924 0.9857 1.0408 3.8829 0.9872 0.9856 0.9907 3.8781 0.9856 0.9883 1.0139 3.8995 0.9927 0.9838 0.9914</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">3.9267 3.7109 3.9442 3.8360 3.8371 3.8371 3.7660 4.1471 3.4405 3.9680 3.2961 3.9817 3.8958 3.8587 3.8823 3.7771 4.0968 0.9940 0.9943 0.9816 0.9911 0.9839 0.9646 0.9935 0.9844 0.9785 0.9801 0.9783 0.9979 1.0046 2.1778 1.0187 1.0622 2.1075 1.0199 3.8822 0.9924 0.9857 1.0408 3.8829 0.9872 0.9856 0.9907 3.8781 0.9856 0.9883 1.0139 3.8995 0.9927 0.9838 0.9914</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="57">1.3682 1.4094 0.9737 1.3853 0.7467 1.4074 0.9683 1.3807 0.9824 1.3802 0.9855 0.9828 0.7087 0.4152 0.7225 0.6374 0.1611 1.0028 0.1481 1.0362 1.0001 1.1525 0.3549 0.9108 1.2818 1.3357 1.3411 1.4510 1.0209 1.3381 0.9743 1.4555 0.9735 0.9749 0.9447 0.9219 0.9194 1.0194 1.0281 0.5632 0.3478 0.9771 0.5929 0.4527 0.9823 0.9527 0.9492 0.9441 0.9493 0.9579 0.9596 0.9463 0.9605 0.9490 0.9558 0.9505 0.9565</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="57">0 1 0 5 0 24 1 2 1 6 2 3 2 28 3 4 3 27 4 5 4 26 5 25 6 7 6 10 6 16 6 29 6 30 7 8 7 16 7 35 7 39 8 9 8 22 8 23 9 10 9 14 10 11 11 12 11 15 12 13 12 18 13 14 13 19 14 17 15 16 15 20 15 21 16 43 16 47 22 33 29 30 30 31 30 32 32 33 33 34 35 36 35 37 35 38 39 40 39 41 39 42 43 44 43 45 43 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">-0.075687666</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981611112134</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">28.48894 -26.88339 1.60555 -16.64250 17.50196 0.85946 34.31873 -34.35970 -0.04098</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.82158</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.63008</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">532.58</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1654.98161111</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.40973280</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02463367</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">-1654.54441210</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02746622</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.40973280</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.43719901</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1654.54441210</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1654.54346789</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">0.04337237</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01665952</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02124006</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08127194</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1654.54346789</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08127194</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1654.62473983</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.35687128</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
