<?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>
               <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="-3.068806"
                        y3="0.593032"
                        z3="-1.103069"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.25584"
                        y3="-0.010989"
                        z3="-0.107826"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.944028"
                        y3="-0.699636"
                        z3="0.923912"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-4.344449"
                        y3="-0.779018"
                        z3="0.96394"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.118711"
                        y3="-0.178882"
                        z3="-0.041128"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.46985"
                        y3="0.506194"
                        z3="-1.079514"/>
                  <atom elementType="Ir"
                        id="a7"
                        x3="-0.218461"
                        y3="0.112088"
                        z3="-0.227758"/>
                  <atom elementType="P"
                        id="a8"
                        x3="0.186389"
                        y3="-2.127877"
                        z3="-0.620351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.949786"
                        y3="-2.210278"
                        z3="-0.166188"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.667264"
                        y3="-0.94994"
                        z3="-0.360149"/>
                  <atom elementType="N"
                        id="a11"
                        x3="1.941363"
                        y3="0.224114"
                        z3="-0.372015"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.578966"
                        y3="1.430903"
                        z3="-0.396025"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.973144"
                        y3="1.523944"
                        z3="-0.412862"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.731484"
                        y3="0.340465"
                        z3="-0.439238"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.081092"
                        y3="-0.888893"
                        z3="-0.421325"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.710257"
                        y3="2.669504"
                        z3="-0.463992"/>
                  <atom elementType="P"
                        id="a17"
                        x3="-0.002528"
                        y3="2.348582"
                        z3="0.217911"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.647701"
                        y3="-1.824586"
                        z3="-0.428045"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.453308"
                        y3="2.5063"
                        z3="-0.426176"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.825231"
                        y3="0.386745"
                        z3="-0.470882"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.209424"
                        y3="3.53374"
                        z3="0.008796"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.549147"
                        y3="2.930692"
                        z3="-1.528801"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.805634"
                        y3="-2.347982"
                        z3="1.149564"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.505531"
                        y3="-3.097768"
                        z3="-0.512113"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.592673"
                        y3="1.147913"
                        z3="-1.924303"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.05858"
                        y3="0.982227"
                        z3="-1.873501"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.212194"
                        y3="-0.2429"
                        z3="-0.014564"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.835388"
                        y3="-1.317551"
                        z3="1.783982"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.36533"
                        y3="-1.188278"
                        z3="1.718347"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.041606"
                        y3="-0.102978"
                        z3="1.357454"/>
                  <atom elementType="O"
                        id="a31"
                        x3="0.380962"
                        y3="-0.272879"
                        z3="2.865908"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.500496"
                        y3="-0.515047"
                        z3="3.206014"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.893287"
                        y3="-1.227535"
                        z3="2.740755"/>
                  <atom elementType="O"
                        id="a34"
                        x3="1.462963"
                        y3="-2.470596"
                        z3="2.432357"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.285304"
                        y3="-2.610685"
                        z3="2.936098"/>
                  <atom elementType="C"
                        id="a36"
                        x3="-0.636819"
                        y3="-3.449762"
                        z3="0.354608"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.729535"
                        y3="-3.321286"
                        z3="0.289726"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.352876"
                        y3="-4.44744"
                        z3="-0.024136"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.287499"
                        y3="-3.342724"
                        z3="1.395854"/>
                  <atom elementType="C"
                        id="a40"
                        x3="-0.013617"
                        y3="-2.681266"
                        z3="-2.374369"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.389905"
                        y3="-3.699713"
                        z3="-2.513917"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.085164"
                        y3="-2.670549"
                        z3="-2.638873"/>
                  <atom elementType="H"
                        id="a43"
                        x3="0.523589"
                        y3="-1.981698"
                        z3="-3.035735"/>
                  <atom elementType="C"
                        id="a44"
                        x3="0.059356"
                        y3="2.848747"
                        z3="1.987281"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.521127"
                        y3="3.843021"
                        z3="2.116774"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.976331"
                        y3="2.871238"
                        z3="2.367862"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.606639"
                        y3="2.071752"
                        z3="2.546358"/>
                  <atom elementType="C"
                        id="a48"
                        x3="-1.02985"
                        y3="3.662641"
                        z3="-0.569598"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.069888"
                        y3="3.536608"
                        z3="-0.225267"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.672932"
                        y3="4.675354"
                        z3="-0.312039"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-1.012181"
                        y3="3.530203"
                        z3="-1.664045"/>
               </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="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" 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/C11H20NOP2.C6H5.Ir.H2O.H/c1-14(2)8-9-6-5-7-10(12-9)11(16-13)15(3)4;1-2-4-6-5-3-1;;;/h5-7,11,13H,8H2,1-4H3;1-5H;;1H2;/q-1;;+1;;/rC17H26IrNOP2.H2O/c1-21(2)13-15-11-8-12-16-17(23-20)22(3,4)18(21,19(15)16)14-9-6-5-7-10-14;/h5-12,17-18,20H,13H2,1-4H3;1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:44,48,36,40,14,13,15,16,12,10,9,11,34,17,8,23;5,4,6,3,1,2;7;31;30/E:(1,2)(3,4);(2,3)(4,5);;;/CRV:5.3,6.3,7.3,9.3,10.3,12-1,16.2;1.3,2.3,3.3,4.3,5.3,6.2;;;/rA:51nC3C3C3C3C3C3IrP4CC3NC3C3C3C3CP4HHHHHH2HHHHHHHOHHOHCHHHCHHHCHHHCHHH/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;;s31;s31;s23;s34;s8;s36;s36;s36;s8;s40;s40;s40;s17;s44;s44;s44;s17;s48;s48;s48;/rC:-3.0688,.593,-1.1031;-2.2558,-.011,-.1078;-2.944,-.6996,.9239;-4.3444,-.779,.9639;-5.1187,-.1789,-.0411;-4.4699,.5062,-1.0795;-.2185,.1121,-.2278;.1864,-2.1279,-.6204;1.9498,-2.2103,-.1662;2.6673,-.9499,-.3601;1.9414,.2241,-.372;2.579,1.4309,-.396;3.9731,1.5239,-.4129;4.7315,.3405,-.4392;4.0811,-.8889,-.4213;1.7103,2.6695,-.464;-.0025,2.3486,.2179;4.6477,-1.8246,-.428;4.4533,2.5063,-.4262;5.8252,.3867,-.4709;2.2094,3.5337,.0088;1.5491,2.9307,-1.5288;1.8056,-2.348,1.1496;2.5055,-3.0978,-.5121;-2.5927,1.1479,-1.9243;-5.0586,.9822,-1.8735;-6.2122,-.2429,-.0146;-4.8354,-1.3176,1.784;-2.3653,-1.1883,1.7183;.0416,-.103,1.3575;.381,-.2729,2.8659;-.5005,-.515,3.206;.8933,-1.2275,2.7408;1.463,-2.4706,2.4324;2.2853,-2.6107,2.9361;-.6368,-3.4498,.3546;-1.7295,-3.3213,.2897;-.3529,-4.4474,-.0241;-.2875,-3.3427,1.3959;-.0136,-2.6813,-2.3744;.3899,-3.6997,-2.5139;-1.0852,-2.6705,-2.6389;.5236,-1.9817,-3.0357;.0594,2.8487,1.9873;.5211,3.843,2.1168;-.9763,2.8712,2.3679;.6066,2.0718,2.5464;-1.0298,3.6626,-.5696;-2.0699,3.5366,-.2253;-.6729,4.6754,-.312;-1.0122,3.5302,-1.664;/R:/0/N:44,48,36,40,5,4,6,14,3,1,13,15,16,2,12,10,9,7,11,34,17,8,23;31/E:(1,2)(3,4)(6,7)(9,10);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.5,21.4,22.4,23.2;</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-ts-opt_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">2703.6699431673 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">2.890e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.051 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.020 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.072 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NL short-range parameter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.900000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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-ts-opt_pbe0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">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">2728.3230675232 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.715e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.057 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">0.169 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.353 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="11">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 OptTS TightOpt Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">calc_hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">recalc_hess 10</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">trust -0.2</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">maxiter 600</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.050003"
                              y3="0.587198"
                              z3="-1.094913"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.23935"
                              y3="-0.009655"
                              z3="-0.104262"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.925757"
                              y3="-0.69202"
                              z3="0.922695"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.318784"
                              y3="-0.771293"
                              z3="0.963179"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.08988"
                              y3="-0.176956"
                              z3="-0.037112"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-4.443748"
                              y3="0.501467"
                              z3="-1.071171"/>
                        <atom elementType="Ir"
                              id="a7"
                              x3="-0.215351"
                              y3="0.111082"
                              z3="-0.224847"/>
                        <atom elementType="P"
                              id="a8"
                              x3="0.183677"
                              y3="-2.120324"
                              z3="-0.615083"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.938243"
                              y3="-2.201416"
                              z3="-0.166633"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.651459"
                              y3="-0.942198"
                              z3="-0.355858"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.935617"
                              y3="0.21927"
                              z3="-0.36689"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.563947"
                              y3="1.417737"
                              z3="-0.389278"/>
                        <atom elementType="C"
                              id="a13"
                              x3="3.950732"
                              y3="1.513351"
                              z3="-0.40658"/>
                        <atom elementType="C"
                              id="a14"
                              x3="4.704439"
                              y3="0.336517"
                              z3="-0.433739"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.05832"
                              y3="-0.886361"
                              z3="-0.416609"/>
                        <atom elementType="C"
                              id="a16"
                              x3="1.701113"
                              y3="2.650862"
                              z3="-0.452235"/>
                        <atom elementType="P"
                              id="a17"
                              x3="-0.000862"
                              y3="2.336536"
                              z3="0.221787"/>
                        <atom elementType="H"
                              id="a18"
                              x3="4.622468"
                              y3="-1.820695"
                              z3="-0.423721"/>
                        <atom elementType="H"
                              id="a19"
                              x3="4.429203"
                              y3="2.493933"
                              z3="-0.418118"/>
                        <atom elementType="H"
                              id="a20"
                              x3="5.796109"
                              y3="0.382762"
                              z3="-0.464822"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.200992"
                              y3="3.511938"
                              z3="0.019083"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.544912"
                              y3="2.913357"
                              z3="-1.514473"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.802706"
                              y3="-2.321228"
                              z3="1.1275"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.494137"
                              y3="-3.08499"
                              z3="-0.512923"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.576497"
                              y3="1.138183"
                              z3="-1.917081"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-5.030795"
                              y3="0.974082"
                              z3="-1.865051"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-6.180906"
                              y3="-0.241104"
                              z3="-0.01039"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.807783"
                              y3="-1.307289"
                              z3="1.78276"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.349231"
                              y3="-1.179991"
                              z3="1.715889"/>
                        <atom elementType="H"
                              id="a30"
                              x3="0.04005"
                              y3="-0.102262"
                              z3="1.356124"/>
                        <atom elementType="O"
                              id="a31"
                              x3="0.366855"
                              y3="-0.28221"
                              z3="2.808984"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-0.49824"
                              y3="-0.51852"
                              z3="3.166469"/>
                        <atom elementType="H"
                              id="a33"
                              x3="0.895764"
                              y3="-1.232611"
                              z3="2.697803"/>
                        <atom elementType="O"
                              id="a34"
                              x3="1.464699"
                              y3="-2.427806"
                              z3="2.414833"/>
                        <atom elementType="H"
                              id="a35"
                              x3="2.26899"
                              y3="-2.565403"
                              z3="2.928292"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.636431"
                              y3="-3.427665"
                              z3="0.353583"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.726347"
                              y3="-3.297315"
                              z3="0.288877"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-0.356419"
                              y3="-4.425662"
                              z3="-0.018058"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.290948"
                              y3="-3.319315"
                              z3="1.393264"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-0.013864"
                              y3="-2.664892"
                              z3="-2.355445"/>
                        <atom elementType="H"
                              id="a41"
                              x3="0.385127"
                              y3="-3.681235"
                              z3="-2.499409"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.082263"
                              y3="-2.650234"
                              z3="-2.620687"/>
                        <atom elementType="H"
                              id="a43"
                              x3="0.522462"
                              y3="-1.967536"
                              z3="-3.015295"/>
                        <atom elementType="C"
                              id="a44"
                              x3="0.057161"
                              y3="2.830972"
                              z3="1.976957"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.513927"
                              y3="3.823539"
                              z3="2.111301"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-0.975861"
                              y3="2.848686"
                              z3="2.357047"/>
                        <atom elementType="H"
                              id="a47"
                              x3="0.601896"
                              y3="2.05571"
                              z3="2.53658"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-1.021689"
                              y3="3.634388"
                              z3="-0.56486"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-2.059982"
                              y3="3.505953"
                              z3="-0.224182"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-0.672152"
                              y3="4.647336"
                              z3="-0.311178"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-1.005432"
                              y3="3.500597"
                              z3="-1.656408"/>
                     </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="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" 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/C11H20NOP2.C6H5.Ir.H2O.H/c1-14(2)8-9-6-5-7-10(12-9)11(16-13)15(3)4;1-2-4-6-5-3-1;;;/h5-7,11,13H,8H2,1-4H3;1-5H;;1H2;/q-1;;+1;;/rC17H26IrNOP2.H2O/c1-21(2)13-15-11-8-12-16-17(23-20)22(3,4)18(21,19(15)16)14-9-6-5-7-10-14;/h5-12,17-18,20H,13H2,1-4H3;1H2">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:44,48,36,40,14,13,15,16,12,10,9,11,34,17,8,23;5,4,6,3,1,2;7;31;30/E:(1,2)(3,4);(2,3)(4,5);;;/CRV:5.3,6.3,7.3,9.3,10.3,12-1,16.2;1.3,2.3,3.3,4.3,5.3,6.2;;;/rA:51nC3C3C3C3C3C3IrP4CC3NC3C3C3C3CP4HHHHHH2HHHHHHHOHHOHCHHHCHHHCHHHCHHH/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;;s31;s31;s23;s34;s8;s36;s36;s36;s8;s40;s40;s40;s17;s44;s44;s44;s17;s48;s48;s48;/rC:-3.05,.5872,-1.0949;-2.2393,-.0097,-.1043;-2.9258,-.692,.9227;-4.3188,-.7713,.9632;-5.0899,-.177,-.0371;-4.4437,.5015,-1.0712;-.2154,.1111,-.2248;.1837,-2.1203,-.6151;1.9382,-2.2014,-.1666;2.6515,-.9422,-.3559;1.9356,.2193,-.3669;2.5639,1.4177,-.3893;3.9507,1.5134,-.4066;4.7044,.3365,-.4337;4.0583,-.8864,-.4166;1.7011,2.6509,-.4522;-.0009,2.3365,.2218;4.6225,-1.8207,-.4237;4.4292,2.4939,-.4181;5.7961,.3828,-.4648;2.201,3.5119,.0191;1.5449,2.9134,-1.5145;1.8027,-2.3212,1.1275;2.4941,-3.085,-.5129;-2.5765,1.1382,-1.9171;-5.0308,.9741,-1.8651;-6.1809,-.2411,-.0104;-4.8078,-1.3073,1.7828;-2.3492,-1.18,1.7159;.0401,-.1023,1.3561;.3669,-.2822,2.809;-.4982,-.5185,3.1665;.8958,-1.2326,2.6978;1.4647,-2.4278,2.4148;2.269,-2.5654,2.9283;-.6364,-3.4277,.3536;-1.7263,-3.2973,.2889;-.3564,-4.4257,-.0181;-.2909,-3.3193,1.3933;-.0139,-2.6649,-2.3554;.3851,-3.6812,-2.4994;-1.0823,-2.6502,-2.6207;.5225,-1.9675,-3.0153;.0572,2.831,1.977;.5139,3.8235,2.1113;-.9759,2.8487,2.357;.6019,2.0557,2.5366;-1.0217,3.6344,-.5649;-2.06,3.506,-.2242;-.6722,4.6473,-.3112;-1.0054,3.5006,-1.6564;/R:/0/N:44,48,36,40,5,4,6,14,3,1,13,15,16,2,12,10,9,7,11,34,17,8,23;31/E:(1,2)(3,4)(6,7)(9,10);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.5,21.4,22.4,23.2;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.048324"
                              y3="0.584601"
                              z3="-1.094052"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.236743"
                              y3="-0.009185"
                              z3="-0.102517"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.923579"
                              y3="-0.68961"
                              z3="0.925238"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.316271"
                              y3="-0.769344"
                              z3="0.966445"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.087689"
                              y3="-0.177165"
                              z3="-0.03434"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-4.441688"
                              y3="0.498938"
                              z3="-1.069639"/>
                        <atom elementType="Ir"
                              id="a7"
                              x3="-0.212876"
                              y3="0.111537"
                              z3="-0.222178"/>
                        <atom elementType="P"
                              id="a8"
                              x3="0.184394"
                              y3="-2.118484"
                              z3="-0.6150"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.938263"
                              y3="-2.202576"
                              z3="-0.170892"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.651373"
                              y3="-0.944008"
                              z3="-0.355426"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.936179"
                              y3="0.218125"
                              z3="-0.363415"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.565064"
                              y3="1.416005"
                              z3="-0.384836"/>
                        <atom elementType="C"
                              id="a13"
                              x3="3.951531"
                              y3="1.511204"
                              z3="-0.403187"/>
                        <atom elementType="C"
                              id="a14"
                              x3="4.704474"
                              y3="0.334164"
                              z3="-0.432373"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.058284"
                              y3="-0.888214"
                              z3="-0.416783"/>
                        <atom elementType="C"
                              id="a16"
                              x3="1.70343"
                              y3="2.6497"
                              z3="-0.445638"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.00041"
                              y3="2.335033"
                              z3="0.223706"/>
                        <atom elementType="H"
                              id="a18"
                              x3="4.622156"
                              y3="-1.822553"
                              z3="-0.426299"/>
                        <atom elementType="H"
                              id="a19"
                              x3="4.430354"
                              y3="2.491466"
                              z3="-0.414013"/>
                        <atom elementType="H"
                              id="a20"
                              x3="5.796035"
                              y3="0.380015"
                              z3="-0.464272"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.203466"
                              y3="3.509094"
                              z3="0.028261"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.549818"
                              y3="2.915128"
                              z3="-1.507334"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.805507"
                              y3="-2.320884"
                              z3="1.137102"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.494245"
                              y3="-3.086046"
                              z3="-0.516644"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.575231"
                              y3="1.133208"
                              z3="-1.917772"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-5.02883"
                              y3="0.969494"
                              z3="-1.864501"/>
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                     <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/C11H22NO2P2.C6H5.Ir.H/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;;/h5-7,11,13-14H,8H2,1-4H3;1-5H;;/q-1;;+1;/rC17H28IrNO2P2/c1-22(2)13-15-11-8-12-16-17(24-21-25-20)23(3,4)18(22,19(15)16)14-9-6-5-7-10-14/h5-12,17-18,20-21H,13H2,1-4H3">
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                     </formula>
                  </molecule>
               </module>
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                              inline="InChI=1/C11H22NO2P2.C6H5.Ir.H/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;;/h5-7,11,13-14H,8H2,1-4H3;1-5H;;/q-1;;+1;/rC17H28IrNO2P2/c1-22(2)13-15-11-8-12-16-17(24-21-25-20)23(3,4)18(22,19(15)16)14-9-6-5-7-10-14/h5-12,17-18,20-21H,13H2,1-4H3">
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                     <formula concise="C17H28IrNO2P2">
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                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">504.3519219999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C11H22NO2P2.C6H5.Ir.H/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;;/h5-7,11,13-14H,8H2,1-4H3;1-5H;;/q-1;;+1;/rC17H28IrNO2P2/c1-22(2)13-15-11-8-12-16-17(24-21-25-20)23(3,4)18(22,19(15)16)14-9-6-5-7-10-14/h5-12,17-18,20-21H,13H2,1-4H3">
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               </module>
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                        <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/C11H22NO2P2.C6H5.Ir.H/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;;/h5-7,11,13-14H,8H2,1-4H3;1-5H;;/q-1;;+1;/rC17H28IrNO2P2/c1-22(2)13-15-11-8-12-16-17(24-21-25-20)23(3,4)18(22,19(15)16)14-9-6-5-7-10-14/h5-12,17-18,20-21H,13H2,1-4H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              id="a1"
                              x3="-3.043007"
                              y3="0.581764"
                              z3="-1.098794"/>
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                              x3="-2.234021"
                              y3="-0.009339"
                              z3="-0.103687"/>
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                              x3="-2.926753"
                              y3="-0.68489"
                              z3="0.923048"/>
                        <atom elementType="C"
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                              x3="-4.319285"
                              y3="-0.760677"
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                        <atom elementType="C"
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                              x3="-5.086755"
                              y3="-0.169384"
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                        <atom elementType="C"
                              id="a6"
                              x3="-4.436004"
                              y3="0.500468"
                              z3="-1.076912"/>
                        <atom elementType="Ir"
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                              x3="-0.209728"
                              y3="0.109302"
                              z3="-0.215452"/>
                        <atom elementType="P"
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                              y3="-2.11705"
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                              y3="0.212442"
                              z3="-0.352418"/>
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                              x3="2.568846"
                              y3="1.40808"
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                              x3="3.954898"
                              y3="1.500932"
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                              x3="0.000871"
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                              x3="4.618229"
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                              x3="4.435609"
                              y3="2.480112"
                              z3="-0.384103"/>
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                              x3="2.210467"
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                              z3="0.081719"/>
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                              id="a22"
                              x3="1.573993"
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                              z3="-1.470506"/>
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                              id="a23"
                              x3="1.822793"
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                              id="a24"
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                              z3="-1.923768"/>
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                              id="a26"
                              x3="-5.019756"
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                              y3="3.619544"
                              z3="-0.575307"/>
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                              y3="3.490439"
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                              x3="-0.980121"
                              y3="3.477001"
                              z3="-1.665032"/>
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                     <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 a17" order="S"/>
                        <bond atomRefs2="a7 a30" 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 a44" order="S"/>
                        <bond atomRefs2="a17 a48" order="S"/>
                        <bond atomRefs2="a23 a34" 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/C11H22NO2P2.C6H5.Ir.H/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;;/h5-7,11,13-14H,8H2,1-4H3;1-5H;;/q-1;;+1;/rC17H28IrNO2P2/c1-22(2)13-15-11-8-12-16-17(24-21-25-20)23(3,4)18(22,19(15)16)14-9-6-5-7-10-14/h5-12,17-18,20-21H,13H2,1-4H3">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="-3.041779"
                              y3="0.583257"
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                              x3="-4.319364"
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                        <atom elementType="C"
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                              x3="-4.43475"
                              y3="0.502253"
                              z3="-1.075547"/>
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                              y3="0.108983"
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                              y3="-2.116459"
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                              x3="1.936074"
                              y3="-2.20973"
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                              y3="-0.953515"
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                              y3="0.211557"
                              z3="-0.350348"/>
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                              x3="2.57015"
                              y3="1.406812"
                              z3="-0.359657"/>
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                        <bond atomRefs2="a23 a34" 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/C11H22NO2P2.C6H5.Ir.H/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;;/h5-7,11,13-14H,8H2,1-4H3;1-5H;;/q-1;;+1;/rC17H28IrNO2P2/c1-22(2)13-15-11-8-12-16-17(24-21-25-20)23(3,4)18(22,19(15)16)14-9-6-5-7-10-14/h5-12,17-18,20-21H,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;30/E:(1,2)(3,4);(2,3)(4,5);;/CRV:5.3,6.3,7.3,9.3,10.3,12-1,14.3,17.2,18.2;1.3,2.3,3.3,4.3,5.3,6.2;;/rA:51nC3C3C3C3C3C3IrP4CC3NC3C3C3C3CP4HHHHHH2HHHHHHHOHH2O3HCHHHCHHHCHHHCHHH/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;;s31;s31;s23s33;s34;s8;s36;s36;s36;s8;s40;s40;s40;s17;s44;s44;s44;s17;s48;s48;s48;/rC:-3.0421,.5881,-1.0957;-2.2344,-.0096,-.1032;-2.9302,-.691,.9178;-4.3229,-.7656,.955;-5.0883,-.1672,-.0455;-4.4351,.5082,-1.0763;-.2097,.1081,-.2117;.1809,-2.117,-.6158;1.9348,-2.2112,-.1991;2.6477,-.9556,-.3634;1.936,.2099,-.3485;2.5696,1.4048,-.3576;3.9556,1.4969,-.3789;4.7047,.3182,-.4284;4.0556,-.9014,-.43;1.7143,2.6429,-.4059;.0015,2.3259,.2335;4.6167,-1.8369,-.46;4.437,2.4757,-.3792;5.7961,.3612,-.4651;2.2124,3.4911,.0896;1.5779,2.9282,-1.4644;1.8256,-2.3169,1.1679;2.4893,-3.096,-.5422;-2.5638,1.1353,-1.9167;-5.0171,.9826,-1.8724;-6.1794,-.2269,-.0226;-4.8158,-1.3017,1.7718;-2.3614,-1.1884,1.7109;.032,-.1215,1.4296;.3064,-.3354,2.7327;-.5503,-.5831,3.1005;.9253,-1.277,2.6424;1.6026,-2.3413,2.3991;2.4515,-2.3077,2.8528;-.6421,-3.4203,.3592;-1.7309,-3.3236,.2419;-.3194,-4.4212,.0342;-.366,-3.2827,1.4136;-.0617,-2.6719,-2.346;.3177,-3.6947,-2.4945;-1.1344,-2.6388,-2.5898;.472,-1.9853,-3.0182;.0274,2.8423,1.9836;.4322,3.8579,2.1097;-1.0052,2.8097,2.3625;.6125,2.1079,2.5553;-1.0077,3.6172,-.5756;-2.0506,3.4892,-.2501;-.6646,4.633,-.3261;-.976,3.4731,-1.665;/R:/0/N:44,48,36,40,5,4,6,14,3,1,13,15,16,2,12,10,9,7,11,31,34,17,8,23,33/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.5,21.3,22.4,23.4,24.2,25.2</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.040731"
                              y3="0.592399"
                              z3="-1.089637"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.232638"
                              y3="-0.010403"
                              z3="-0.10031"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.929232"
                              y3="-0.697162"
                              z3="0.916732"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.321967"
                              y3="-0.771831"
                              z3="0.953643"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.087345"
                              y3="-0.167969"
                              z3="-0.043615"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-4.433707"
                              y3="0.512591"
                              z3="-1.070736"/>
                        <atom elementType="Ir"
                              id="a7"
                              x3="-0.207552"
                              y3="0.107647"
                              z3="-0.208516"/>
                        <atom elementType="P"
                              id="a8"
                              x3="0.181904"
                              y3="-2.116208"
                              z3="-0.61511"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.934824"
                              y3="-2.211781"
                              z3="-0.200835"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.648334"
                              y3="-0.957511"
                              z3="-0.363208"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.937039"
                              y3="0.208928"
                              z3="-0.346188"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.571393"
                              y3="1.403528"
                              z3="-0.3560"/>
                        <atom elementType="C"
                              id="a13"
                              x3="3.957423"
                              y3="1.495353"
                              z3="-0.377696"/>
                        <atom elementType="C"
                              id="a14"
                              x3="4.705999"
                              y3="0.316116"
                              z3="-0.427823"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.056638"
                              y3="-0.903215"
                              z3="-0.4302"/>
                        <atom elementType="C"
                              id="a16"
                              x3="1.716364"
                              y3="2.641975"
                              z3="-0.40525"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.003695"
                              y3="2.324723"
                              z3="0.234287"/>
                        <atom elementType="H"
                              id="a18"
                              x3="4.617556"
                              y3="-1.838771"
                              z3="-0.462014"/>
                        <atom elementType="H"
                              id="a19"
                              x3="4.439045"
                              y3="2.474054"
                              z3="-0.378432"/>
                        <atom elementType="H"
                              id="a20"
                              x3="5.797433"
                              y3="0.358705"
                              z3="-0.465183"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.214535"
                              y3="3.490672"
                              z3="0.089115"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.579859"
                              y3="2.926003"
                              z3="-1.464095"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.825036"
                              y3="-2.312956"
                              z3="1.182699"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.489715"
                              y3="-3.098086"
                              z3="-0.539282"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.562258"
                              y3="1.143369"
                              z3="-1.907949"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-5.015556"
                              y3="0.991106"
                              z3="-1.864559"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-6.178386"
                              y3="-0.227701"
                              z3="-0.021093"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.814944"
                              y3="-1.312466"
                              z3="1.767471"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.360965"
                              y3="-1.199647"
                              z3="1.707061"/>
                        <atom elementType="H"
                              id="a30"
                              x3="0.036138"
                              y3="-0.124793"
                              z3="1.443509"/>
                        <atom elementType="O"
                              id="a31"
                              x3="0.279095"
                              y3="-0.346522"
                              z3="2.714528"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-0.579087"
                              y3="-0.600071"
                              z3="3.07524"/>
                        <atom elementType="H"
                              id="a33"
                              x3="0.916629"
                              y3="-1.283508"
                              z3="2.632341"/>
                        <atom elementType="O"
                              id="a34"
                              x3="1.613517"
                              y3="-2.328943"
                              z3="2.400103"/>
                        <atom elementType="H"
                              id="a35"
                              x3="2.465874"
                              y3="-2.264195"
                              z3="2.844021"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.642238"
                              y3="-3.421139"
                              z3="0.358116"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.730534"
                              y3="-3.33016"
                              z3="0.231421"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-0.312125"
                              y3="-4.421586"
                              z3="0.03908"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.378634"
                              y3="-3.280566"
                              z3="1.41493"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-0.065414"
                              y3="-2.671711"
                              z3="-2.344651"/>
                        <atom elementType="H"
                              id="a41"
                              x3="0.31269"
                              y3="-3.694868"
                              z3="-2.493905"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.138546"
                              y3="-2.63722"
                              z3="-2.586329"/>
                        <atom elementType="H"
                              id="a43"
                              x3="0.467742"
                              y3="-1.985523"
                              z3="-3.017661"/>
                        <atom elementType="C"
                              id="a44"
                              x3="0.031085"
                              y3="2.847481"
                              z3="1.983093"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.431202"
                              y3="3.865479"
                              z3="2.104789"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-1.00024"
                              y3="2.811087"
                              z3="2.365023"/>
                        <atom elementType="H"
                              id="a47"
                              x3="0.621827"
                              y3="2.119414"
                              z3="2.556388"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-1.006368"
                              y3="3.615126"
                              z3="-0.575605"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-2.049012"
                              y3="3.487381"
                              z3="-0.249281"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-0.663303"
                              y3="4.631354"
                              z3="-0.327897"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-0.975375"
                              y3="3.469289"
                              z3="-1.664835"/>
                     </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 a17" order="S"/>
                        <bond atomRefs2="a7 a30" 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 a44" order="S"/>
                        <bond atomRefs2="a17 a48" 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:-3.0407,.5924,-1.0896;-2.2326,-.0104,-.1003;-2.9292,-.6972,.9167;-4.322,-.7718,.9536;-5.0873,-.168,-.0436;-4.4337,.5126,-1.0707;-.2076,.1076,-.2085;.1819,-2.1162,-.6151;1.9348,-2.2118,-.2008;2.6483,-.9575,-.3632;1.937,.2089,-.3462;2.5714,1.4035,-.356;3.9574,1.4954,-.3777;4.706,.3161,-.4278;4.0566,-.9032,-.4302;1.7164,2.642,-.4052;.0037,2.3247,.2343;4.6176,-1.8388,-.462;4.439,2.4741,-.3784;5.7974,.3587,-.4652;2.2145,3.4907,.0891;1.5799,2.926,-1.4641;1.825,-2.313,1.1827;2.4897,-3.0981,-.5393;-2.5623,1.1434,-1.9079;-5.0156,.9911,-1.8646;-6.1784,-.2277,-.0211;-4.8149,-1.3125,1.7675;-2.361,-1.1996,1.7071;.0361,-.1248,1.4435;.2791,-.3465,2.7145;-.5791,-.6001,3.0752;.9166,-1.2835,2.6323;1.6135,-2.3289,2.4001;2.4659,-2.2642,2.844;-.6422,-3.4211,.3581;-1.7305,-3.3302,.2314;-.3121,-4.4216,.0391;-.3786,-3.2806,1.4149;-.0654,-2.6717,-2.3447;.3127,-3.6949,-2.4939;-1.1385,-2.6372,-2.5863;.4677,-1.9855,-3.0177;.0311,2.8475,1.9831;.4312,3.8655,2.1048;-1.0002,2.8111,2.365;.6218,2.1194,2.5564;-1.0064,3.6151,-.5756;-2.049,3.4874,-.2493;-.6633,4.6314,-.3279;-.9754,3.4693,-1.6648;/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>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.043956"
                              y3="0.609458"
                              z3="-1.077067"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.234203"
                              y3="-0.011178"
                              z3="-0.100023"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.93037"
                              y3="-0.7141"
                              z3="0.906445"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.323158"
                              y3="-0.786839"
                              z3="0.945582"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.089724"
                              y3="-0.164607"
                              z3="-0.03932"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-4.436985"
                              y3="0.53188"
                              z3="-1.056309"/>
                        <atom elementType="Ir"
                              id="a7"
                              x3="-0.208883"
                              y3="0.105972"
                              z3="-0.208736"/>
                        <atom elementType="P"
                              id="a8"
                              x3="0.182801"
                              y3="-2.117821"
                              z3="-0.61483"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.934607"
                              y3="-2.21313"
                              z3="-0.197471"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.647783"
                              y3="-0.959583"
                              z3="-0.35966"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.935954"
                              y3="0.206938"
                              z3="-0.34591"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.570431"
                              y3="1.401492"
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                        <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:-3.0434,.6169,-1.0686;-2.2327,-.0119,-.0973;-2.929,-.7227,.9037;-4.3218,-.7949,.9437;-5.0889,-.1643,-.0354;-4.4364,.5399,-1.0473;-.2073,.1052,-.2069;.1843,-2.1177,-.6149;1.9351,-2.2136,-.1982;2.6487,-.9608,-.3586;1.937,.2062,-.3448;2.5717,1.4006,-.3599;3.9576,1.4931,-.3795;4.7067,.3137,-.4233;4.0577,-.9057,-.4231;1.7157,2.6379,-.4181;.0054,2.3226,.2281;4.619,-1.8412,-.4522;4.4388,2.472,-.3844;5.7982,.3563,-.4591;2.2139,3.4918,.0672;1.5757,2.9115,-1.4792;1.8213,-2.3044,1.2093;2.4917,-3.1025,-.5268;-2.5662,1.1863,-1.8747;-5.0194,1.0393,-1.8273;-6.18,-.2219,-.011;-4.8134,-1.355,1.7451;-2.3608,-1.2482,1.6792;.0285,-.1281,1.4677;.2476,-.3535,2.7148;-.616,-.6211,3.052;.9099,-1.2831,2.6364;1.6197,-2.3082,2.4113;2.4755,-2.2182,2.8443;-.6395,-3.4295,.3509;-1.7267,-3.3533,.2066;-.2919,-4.4268,.0405;-.3973,-3.2838,1.4122;-.061,-2.671,-2.3458;.3183,-3.6935,-2.4966;-1.1338,-2.6367,-2.5889;.4725,-1.9828,-3.0163;.0417,2.8552,1.9746;.4346,3.8771,2.0872;-.9859,2.8127,2.3655;.6439,2.1372,2.5484;-1.006,3.6133,-.5803;-2.0474,3.4891,-.2489;-.659,4.6292,-.3367;-.9802,3.4646,-1.6693;/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>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.044065"
                              y3="0.613056"
                              z3="-1.07535"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.235527"
                              y3="-0.011215"
                              z3="-0.099356"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.934228"
                              y3="-0.716526"
                              z3="0.903864"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.327183"
                              y3="-0.787769"
                              z3="0.941576"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.092016"
                              y3="-0.16153"
                              z3="-0.042055"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-4.437148"
                              y3="0.537092"
                              z3="-1.056284"/>
                        <atom elementType="Ir"
                              id="a7"
                              x3="-0.209817"
                              y3="0.104811"
                              z3="-0.205788"/>
                        <atom elementType="P"
                              id="a8"
                              x3="0.181495"
                              y3="-2.118226"
                              z3="-0.615146"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.933466"
                              y3="-2.215438"
                              z3="-0.202164"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.646416"
                              y3="-0.962631"
                              z3="-0.359632"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.934708"
                              y3="0.204567"
                              z3="-0.342655"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.570223"
                              y3="1.398684"
                              z3="-0.354654"/>
                        <atom elementType="C"
                              id="a13"
                              x3="3.956207"
                              y3="1.490815"
                              z3="-0.373872"/>
                        <atom elementType="C"
                              id="a14"
                              x3="4.704878"
                              y3="0.311286"
                              z3="-0.421218"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.055527"
                              y3="-0.907726"
                              z3="-0.424448"/>
                        <atom elementType="C"
                              id="a16"
                              x3="1.715322"
                              y3="2.636545"
                              z3="-0.410098"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.002943"
                              y3="2.321463"
                              z3="0.230817"/>
                        <atom elementType="H"
                              id="a18"
                              x3="4.616478"
                              y3="-1.843319"
                              z3="-0.456348"/>
                        <atom elementType="H"
                              id="a19"
                              x3="4.437659"
                              y3="2.469582"
                              z3="-0.376155"/>
                        <atom elementType="H"
                              id="a20"
                              x3="5.796397"
                              y3="0.353684"
                              z3="-0.457084"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.213347"
                              y3="3.488419"
                              z3="0.078946"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.577949"
                              y3="2.913612"
                              z3="-1.470664"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.82972"
                              y3="-2.303986"
                              z3="1.209009"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.48931"
                              y3="-3.104162"
                              z3="-0.532457"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.564943"
                              y3="1.178044"
                              z3="-1.883444"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-5.018378"
                              y3="1.032958"
                              z3="-1.839878"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-6.183218"
                              y3="-0.218271"
                              z3="-0.019331"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.820604"
                              y3="-1.343618"
                              z3="1.744851"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.36799"
                              y3="-1.238931"
                              z3="1.682932"/>
                        <atom elementType="H"
                              id="a30"
                              x3="0.020919"
                              y3="-0.128912"
                              z3="1.475317"/>
                        <atom elementType="O"
                              id="a31"
                              x3="0.268114"
                              y3="-0.354452"
                              z3="2.713513"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-0.588486"
                              y3="-0.625526"
                              z3="3.065648"/>
                        <atom elementType="H"
                              id="a33"
                              x3="0.934663"
                              y3="-1.282242"
                              z3="2.631107"/>
                        <atom elementType="O"
                              id="a34"
                              x3="1.645657"
                              y3="-2.302356"
                              z3="2.40829"/>
                        <atom elementType="H"
                              id="a35"
                              x3="2.508075"
                              y3="-2.200757"
                              z3="2.825463"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.643824"
                              y3="-3.42798"
                              z3="0.352551"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.73088"
                              y3="-3.35108"
                              z3="0.207217"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-0.296819"
                              y3="-4.426236"
                              z3="0.044627"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.403309"
                              y3="-3.280577"
                              z3="1.413985"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-0.065884"
                              y3="-2.673613"
                              z3="-2.345118"/>
                        <atom elementType="H"
                              id="a41"
                              x3="0.312319"
                              y3="-3.696669"
                              z3="-2.495038"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.13885"
                              y3="-2.638397"
                              z3="-2.587408"/>
                        <atom elementType="H"
                              id="a43"
                              x3="0.467806"
                              y3="-1.98666"
                              z3="-3.01686"/>
                        <atom elementType="C"
                              id="a44"
                              x3="0.033181"
                              y3="2.853959"
                              z3="1.977574"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.423959"
                              y3="3.876532"
                              z3="2.09155"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-0.995507"
                              y3="2.809551"
                              z3="2.365613"/>
                        <atom elementType="H"
                              id="a47"
                              x3="0.635272"
                              y3="2.13713"
                              z3="2.553074"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-1.005045"
                              y3="3.612752"
                              z3="-0.580788"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-2.047645"
                              y3="3.488958"
                              z3="-0.252859"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-0.658546"
                              y3="4.628549"
                              z3="-0.336024"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-0.975664"
                              y3="3.464025"
                              z3="-1.669653"/>
                     </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:-3.0441,.6131,-1.0754;-2.2355,-.0112,-.0994;-2.9342,-.7165,.9039;-4.3272,-.7878,.9416;-5.092,-.1615,-.0421;-4.4371,.5371,-1.0563;-.2098,.1048,-.2058;.1815,-2.1182,-.6151;1.9335,-2.2154,-.2022;2.6464,-.9626,-.3596;1.9347,.2046,-.3427;2.5702,1.3987,-.3547;3.9562,1.4908,-.3739;4.7049,.3113,-.4212;4.0555,-.9077,-.4244;1.7153,2.6365,-.4101;.0029,2.3215,.2308;4.6165,-1.8433,-.4563;4.4377,2.4696,-.3762;5.7964,.3537,-.4571;2.2133,3.4884,.0789;1.5779,2.9136,-1.4707;1.8297,-2.304,1.209;2.4893,-3.1042,-.5325;-2.5649,1.178,-1.8834;-5.0184,1.033,-1.8399;-6.1832,-.2183,-.0193;-4.8206,-1.3436,1.7449;-2.368,-1.2389,1.6829;.0209,-.1289,1.4753;.2681,-.3545,2.7135;-.5885,-.6255,3.0656;.9347,-1.2822,2.6311;1.6457,-2.3024,2.4083;2.5081,-2.2008,2.8255;-.6438,-3.428,.3526;-1.7309,-3.3511,.2072;-.2968,-4.4262,.0446;-.4033,-3.2806,1.414;-.0659,-2.6736,-2.3451;.3123,-3.6967,-2.495;-1.1388,-2.6384,-2.5874;.4678,-1.9867,-3.0169;.0332,2.854,1.9776;.424,3.8765,2.0915;-.9955,2.8096,2.3656;.6353,2.1371,2.5531;-1.005,3.6128,-.5808;-2.0476,3.489,-.2529;-.6585,4.6285,-.336;-.9757,3.464,-1.6697;/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>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.041701"
                              y3="0.609989"
                              z3="-1.075227"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.231926"
                              y3="-0.012211"
                              z3="-0.098953"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.92924"
                              y3="-0.716454"
                              z3="0.905973"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.322103"
                              y3="-0.788727"
                              z3="0.944903"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.088227"
                              y3="-0.164508"
                              z3="-0.039011"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-4.434725"
                              y3="0.533121"
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                        <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:-3.0439,.6177,-1.071;-2.2348,-.0119,-.0987;-2.9336,-.7221,.901;-4.3266,-.7929,.9393;-5.0917,-.1612,-.0406;-4.437,.5422,-1.0515;-.2089,.1041,-.2055;.1818,-2.1182,-.6161;1.9332,-2.2164,-.2046;2.6466,-.9642,-.3595;1.9351,.2036,-.342;2.5711,1.3975,-.3535;3.9571,1.4894,-.3716;4.7056,.3096,-.4186;4.056,-.9093,-.423;1.7164,2.6355,-.41;.0039,2.3203,.2305;4.6168,-1.8449,-.4554;4.4388,2.4681,-.3736;5.7971,.3517,-.4537;2.2143,3.4877,.0786;1.5793,2.9118,-1.4708;1.8273,-2.3027,1.2175;2.4894,-3.1058,-.5322;-2.5649,1.1864,-1.8765;-5.0184,1.0423,-1.8323;-6.183,-.2176,-.0175;-4.8198,-1.3528,1.7399;-2.3676,-1.2495,1.6769;.025,-.1319,1.483;.2547,-.3601,2.7084;-.6057,-.6329,3.0499;.9322,-1.2864,2.6294;1.6554,-2.2908,2.4103;2.5209,-2.1639,2.814;-.6436,-3.4284,.3519;-1.7302,-3.3551,.2018;-.2925,-4.4265,.0481;-.41,-3.2786,1.4145;-.0692,-2.6752,-2.3452;.3083,-3.6985,-2.4951;-1.1426,-2.6394,-2.5857;.4637,-1.9888,-3.0181;.0346,2.8556,1.9767;.4235,3.8792,2.0887;-.9935,2.8098,2.3661;.6391,2.1416,2.5531;-1.0042,3.6115,-.5813;-2.0467,3.4883,-.2529;-.6572,4.6274,-.3374;-.9753,3.462,-1.6701;/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>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="C"
                              id="a1"
                              x3="-3.043998"
                              y3="0.617353"
                              z3="-1.069916"/>
                        <atom elementType="C"
                              id="a2"
                              x3="-2.233762"
                              y3="-0.012289"
                              z3="-0.09872"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.93119"
                              y3="-0.723112"
                              z3="0.901601"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-4.324092"
                              y3="-0.794396"
                              z3="0.941288"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.090452"
                              y3="-0.162623"
                              z3="-0.037583"/>
                        <atom elementType="C"
                              id="a6"
                              x3="-4.437046"
                              y3="0.541434"
                              z3="-1.049014"/>
                        <atom elementType="Ir"
                              id="a7"
                              x3="-0.20806"
                              y3="0.104149"
                              z3="-0.206692"/>
                        <atom elementType="P"
                              id="a8"
                              x3="0.182438"
                              y3="-2.118267"
                              z3="-0.616832"/>
                        <atom elementType="C"
                              id="a9"
                              x3="1.93354"
                              y3="-2.216189"
                              z3="-0.20456"/>
                        <atom elementType="C"
                              id="a10"
                              x3="2.647316"
                              y3="-0.963869"
                              z3="-0.359829"/>
                        <atom elementType="N"
                              id="a11"
                              x3="1.936048"
                              y3="0.203877"
                              z3="-0.343029"/>
                        <atom elementType="C"
                              id="a12"
                              x3="2.57188"
                              y3="1.397837"
                              z3="-0.354905"/>
                        <atom elementType="C"
                              id="a13"
                              x3="3.957894"
                              y3="1.489677"
                              z3="-0.372493"/>
                        <atom elementType="C"
                              id="a14"
                              x3="4.706331"
                              y3="0.309806"
                              z3="-0.41853"/>
                        <atom elementType="C"
                              id="a15"
                              x3="4.056739"
                              y3="-0.909063"
                              z3="-0.422604"/>
                        <atom elementType="C"
                              id="a16"
                              x3="1.717032"
                              y3="2.635801"
                              z3="-0.412223"/>
                        <atom elementType="P"
                              id="a17"
                              x3="0.004886"
                              y3="2.320654"
                              z3="0.229167"/>
                        <atom elementType="H"
                              id="a18"
                              x3="4.617546"
                              y3="-1.844768"
                              z3="-0.454262"/>
                        <atom elementType="H"
                              id="a19"
                              x3="4.439579"
                              y3="2.468325"
                              z3="-0.374683"/>
                        <atom elementType="H"
                              id="a20"
                              x3="5.79791"
                              y3="0.35191"
                              z3="-0.4531"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.214857"
                              y3="3.488424"
                              z3="0.075719"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.579661"
                              y3="2.911428"
                              z3="-1.473168"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.824784"
                              y3="-2.304075"
                              z3="1.214951"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.490005"
                              y3="-3.105378"
                              z3="-0.532432"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.566091"
                              y3="1.18653"
                              z3="-1.87574"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-5.019463"
                              y3="1.041633"
                              z3="-1.828971"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-6.181626"
                              y3="-0.219319"
                              z3="-0.013397"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.816246"
                              y3="-1.354675"
                              z3="1.74227"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.363907"
                              y3="-1.250138"
                              z3="1.67681"/>
                        <atom elementType="H"
                              id="a30"
                              x3="0.02229"
                              y3="-0.131251"
                              z3="1.478813"/>
                        <atom elementType="O"
                              id="a31"
                              x3="0.247217"
                              y3="-0.358392"
                              z3="2.711702"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-0.613394"
                              y3="-0.628927"
                              z3="3.054462"/>
                        <atom elementType="H"
                              id="a33"
                              x3="0.921252"
                              y3="-1.285042"
                              z3="2.632288"/>
                        <atom elementType="O"
                              id="a34"
                              x3="1.647256"
                              y3="-2.29151"
                              z3="2.411343"/>
                        <atom elementType="H"
                              id="a35"
                              x3="2.510415"
                              y3="-2.165717"
                              z3="2.820461"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.641693"
                              y3="-3.429443"
                              z3="0.350477"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.728464"
                              y3="-3.35715"
                              z3="0.200707"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-0.289634"
                              y3="-4.426984"
                              z3="0.04597"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.407336"
                              y3="-3.279581"
                              z3="1.412961"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-0.068289"
                              y3="-2.67335"
                              z3="-2.346525"/>
                        <atom elementType="H"
                              id="a41"
                              x3="0.309332"
                              y3="-3.696477"
                              z3="-2.497461"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.14163"
                              y3="-2.637546"
                              z3="-2.587059"/>
                        <atom elementType="H"
                              id="a43"
                              x3="0.464581"
                              y3="-1.986312"
                              z3="-3.018819"/>
                        <atom elementType="C"
                              id="a44"
                              x3="0.03696"
                              y3="2.854966"
                              z3="1.975536"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.425963"
                              y3="3.878418"
                              z3="2.087796"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-0.990933"
                              y3="2.808971"
                              z3="2.365475"/>
                        <atom elementType="H"
                              id="a47"
                              x3="0.641565"
                              y3="2.140281"
                              z3="2.550996"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-1.003655"
                              y3="3.612059"
                              z3="-0.581721"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-2.04595"
                              y3="3.488814"
                              z3="-0.252633"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-0.656467"
                              y3="4.627789"
                              z3="-0.33763"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-0.975467"
                              y3="3.462984"
                              z3="-1.670566"/>
                     </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:-3.044,.6174,-1.0699;-2.2338,-.0123,-.0987;-2.9312,-.7231,.9016;-4.3241,-.7944,.9413;-5.0905,-.1626,-.0376;-4.437,.5414,-1.049;-.2081,.1041,-.2067;.1824,-2.1183,-.6168;1.9335,-2.2162,-.2046;2.6473,-.9639,-.3598;1.936,.2039,-.343;2.5719,1.3978,-.3549;3.9579,1.4897,-.3725;4.7063,.3098,-.4185;4.0567,-.9091,-.4226;1.717,2.6358,-.4122;.0049,2.3207,.2292;4.6175,-1.8448,-.4543;4.4396,2.4683,-.3747;5.7979,.3519,-.4531;2.2149,3.4884,.0757;1.5797,2.9114,-1.4732;1.8248,-2.3041,1.215;2.49,-3.1054,-.5324;-2.5661,1.1865,-1.8757;-5.0195,1.0416,-1.829;-6.1816,-.2193,-.0134;-4.8162,-1.3547,1.7423;-2.3639,-1.2501,1.6768;.0223,-.1313,1.4788;.2472,-.3584,2.7117;-.6134,-.6289,3.0545;.9213,-1.285,2.6323;1.6473,-2.2915,2.4113;2.5104,-2.1657,2.8205;-.6417,-3.4294,.3505;-1.7285,-3.3571,.2007;-.2896,-4.427,.046;-.4073,-3.2796,1.413;-.0683,-2.6734,-2.3465;.3093,-3.6965,-2.4975;-1.1416,-2.6375,-2.5871;.4646,-1.9863,-3.0188;.037,2.855,1.9755;.426,3.8784,2.0878;-.9909,2.809,2.3655;.6416,2.1403,2.551;-1.0037,3.6121,-.5817;-2.0459,3.4888,-.2526;-.6565,4.6278,-.3376;-.9755,3.463,-1.6706;/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>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="2.135316"
                              z3="2.551185"/>
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                              id="a48"
                              x3="-1.004594"
                              y3="3.613042"
                              z3="-0.580525"/>
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                              x3="-2.04686"
                              y3="3.48922"
                              z3="-0.251552"/>
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                              id="a50"
                              x3="-0.657738"
                              y3="4.628684"
                              z3="-0.335621"/>
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                              id="a51"
                              x3="-0.976353"
                              y3="3.464874"
                              z3="-1.669497"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
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                        <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:-3.0442,.6155,-1.0723;-2.2343,-.0118,-.0993;-2.9315,-.7203,.9027;-4.3244,-.7918,.942;-5.0906,-.1626,-.0386;-4.4372,.5393,-1.0516;-.2087,.1046,-.2074;.1826,-2.1183,-.6159;1.934,-2.2153,-.2022;2.6474,-.9626,-.3599;1.9358,.2047,-.344;2.5712,1.3989,-.3564;3.9572,1.491,-.3749;4.7059,.3114,-.4211;4.0565,-.9077,-.4239;1.7161,2.6366,-.4126;.0042,2.3214,.2295;4.6175,-1.8433,-.4549;4.4386,2.4697,-.3775;5.7974,.3537,-.4564;2.2141,3.489,.0756;1.5781,2.9129,-1.4734;1.8268,-2.3041,1.2099;2.4902,-3.1042,-.5313;-2.5662,1.183,-1.8792;-5.0196,1.0375,-1.8328;-6.1818,-.2195,-.0146;-4.8167,-1.3501,1.7443;-2.3641,-1.245,1.6793;.023,-.1294,1.4724;.257,-.3555,2.7141;-.6041,-.6193,3.0608;.9199,-1.2868,2.6333;1.6401,-2.3007,2.41;2.5004,-2.1879,2.8286;-.6422,-3.4285,.3517;-1.7292,-3.3523,.2061;-.2944,-4.4265,.0438;-.4021,-3.2811,1.4132;-.065,-2.6738,-2.3459;.3135,-3.6967,-2.4959;-1.138,-2.6389,-2.588;.4684,-1.9867,-3.0177;.0363,2.8531,1.9764;.4282,3.8752,2.0905;-.9922,2.8096,2.3652;.638,2.1353,2.5512;-1.0046,3.613,-.5805;-2.0469,3.4892,-.2516;-.6577,4.6287,-.3356;-.9764,3.4649,-1.6695;/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>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="-3.043356"
                              y3="0.614236"
                              z3="-1.071383"/>
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                              x3="-2.233015"
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                              y3="-0.72016"
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                        <atom elementType="C"
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                        <atom elementType="C"
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                              x3="-4.436379"
                              y3="0.537565"
                              z3="-1.050341"/>
                        <atom elementType="Ir"
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                              x3="2.214433"
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                              x3="1.577723"
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                              z3="-1.475159"/>
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                              id="a23"
                              x3="1.824073"
                              y3="-2.303956"
                              z3="1.210893"/>
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                              x3="2.491118"
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                              x3="-2.565747"
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                              y3="-2.197978"
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                              x3="-0.640964"
                              y3="-3.428818"
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                              x3="0.039106"
                              y3="2.854555"
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                              x3="0.430756"
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                              id="a47"
                              x3="0.641772"
                              y3="2.137432"
                              z3="2.550356"/>
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                              y3="3.612788"
                              z3="-0.580167"/>
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                              id="a49"
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                              y3="3.488628"
                              z3="-0.250091"/>
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                              id="a50"
                              x3="-0.658397"
                              y3="4.628681"
                              z3="-0.33603"/>
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                              id="a51"
                              x3="-0.97789"
                              y3="3.464201"
                              z3="-1.669108"/>
                     </atomArray>
                     <bondArray>
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                        <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"/>
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                        <bond atomRefs2="a7 a17" order="S"/>
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                        <bond atomRefs2="a12 a13" order="S"/>
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                        <bond atomRefs2="a13 a14" order="S"/>
                        <bond atomRefs2="a14 a20" order="S"/>
                        <bond atomRefs2="a14 a15" order="S"/>
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                        <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"/>
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                        <bond atomRefs2="a30 a31" order="S"/>
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                        <bond atomRefs2="a40 a41" order="S"/>
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                        <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">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              x3="-3.043664"
                              y3="0.613632"
                              z3="-1.072833"/>
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                              y3="-0.011737"
                              z3="-0.098695"/>
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                              x3="-2.930919"
                              y3="-0.718749"
                              z3="0.904406"/>
                        <atom elementType="C"
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                              x3="-4.32379"
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                              x3="-5.090038"
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                              x3="-4.4367"
                              y3="0.537019"
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                              x3="-0.208235"
                              y3="0.105087"
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                              z3="-0.344344"/>
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                              x3="2.571198"
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                              x3="4.438526"
                              y3="2.47087"
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                              x3="2.213925"
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                              x3="1.577179"
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                              z3="-1.474461"/>
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                              x3="1.825255"
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                              x3="-5.019082"
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                     <bondArray>
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                        <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">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="-0.718375"
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                              x3="-4.323379"
                              y3="-0.790378"
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                              x3="-5.089743"
                              y3="-0.163588"
                              z3="-0.038023"/>
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                              id="a6"
                              x3="-4.43655"
                              y3="0.536439"
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                              y3="0.105169"
                              z3="-0.207229"/>
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                              y3="-2.11785"
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                              y3="-2.214255"
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                              y3="-0.961384"
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                              x3="2.571302"
                              y3="1.400054"
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                              y3="0.355342"
                              z3="-0.458752"/>
                        <atom elementType="H"
                              id="a21"
                              x3="2.213965"
                              y3="3.490254"
                              z3="0.073803"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.577198"
                              y3="2.91375"
                              z3="-1.474583"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.824803"
                              y3="-2.304401"
                              z3="1.20785"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.490842"
                              y3="-3.102983"
                              z3="-0.529938"/>
                        <atom elementType="H"
                              id="a25"
                              x3="-2.565699"
                              y3="1.179339"
                              z3="-1.881111"/>
                        <atom elementType="H"
                              id="a26"
                              x3="-5.01903"
                              y3="1.032817"
                              z3="-1.834682"/>
                        <atom elementType="H"
                              id="a27"
                              x3="-6.180885"
                              y3="-0.220935"
                              z3="-0.014004"/>
                        <atom elementType="H"
                              id="a28"
                              x3="-4.815535"
                              y3="-1.347236"
                              z3="1.747431"/>
                        <atom elementType="H"
                              id="a29"
                              x3="-2.362828"
                              y3="-1.240936"
                              z3="1.682631"/>
                        <atom elementType="H"
                              id="a30"
                              x3="0.026019"
                              y3="-0.128787"
                              z3="1.468739"/>
                        <atom elementType="O"
                              id="a31"
                              x3="0.256271"
                              y3="-0.353928"
                              z3="2.714432"/>
                        <atom elementType="H"
                              id="a32"
                              x3="-0.605428"
                              y3="-0.618294"
                              z3="3.05907"/>
                        <atom elementType="H"
                              id="a33"
                              x3="0.916659"
                              y3="-1.285166"
                              z3="2.634589"/>
                        <atom elementType="O"
                              id="a34"
                              x3="1.629556"
                              y3="-2.306762"
                              z3="2.409702"/>
                        <atom elementType="H"
                              id="a35"
                              x3="2.487423"
                              y3="-2.20893"
                              z3="2.836996"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-0.641414"
                              y3="-3.428245"
                              z3="0.351664"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-1.728689"
                              y3="-3.349896"
                              z3="0.208817"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-0.29613"
                              y3="-4.42627"
                              z3="0.041085"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.397818"
                              y3="-3.282764"
                              z3="1.412672"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-0.063159"
                              y3="-2.672423"
                              z3="-2.345818"/>
                        <atom elementType="H"
                              id="a41"
                              x3="0.315666"
                              y3="-3.695199"
                              z3="-2.496046"/>
                        <atom elementType="H"
                              id="a42"
                              x3="-1.136056"
                              y3="-2.637781"
                              z3="-2.588499"/>
                        <atom elementType="H"
                              id="a43"
                              x3="0.470367"
                              y3="-1.984918"
                              z3="-3.017136"/>
                        <atom elementType="C"
                              id="a44"
                              x3="0.037879"
                              y3="2.853514"
                              z3="1.976455"/>
                        <atom elementType="H"
                              id="a45"
                              x3="0.430821"
                              y3="3.875239"
                              z3="2.090527"/>
                        <atom elementType="H"
                              id="a46"
                              x3="-0.9905"
                              y3="2.811016"
                              z3="2.365541"/>
                        <atom elementType="H"
                              id="a47"
                              x3="0.638925"
                              y3="2.134871"
                              z3="2.550803"/>
                        <atom elementType="C"
                              id="a48"
                              x3="-1.005453"
                              y3="3.613238"
                              z3="-0.579811"/>
                        <atom elementType="H"
                              id="a49"
                              x3="-2.047419"
                              y3="3.488892"
                              z3="-0.250086"/>
                        <atom elementType="H"
                              id="a50"
                              x3="-0.658946"
                              y3="4.629071"
                              z3="-0.335214"/>
                        <atom elementType="H"
                              id="a51"
                              x3="-0.977943"
                              y3="3.465044"
                              z3="-1.668799"/>
                     </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:-3.0435,.6132,-1.0731;-2.2336,-.0117,-.0987;-2.9305,-.7184,.9048;-4.3234,-.7904,.9441;-5.0897,-.1636,-.038;-4.4366,.5364,-1.0523;-.208,.1052,-.2072;.1832,-2.1178,-.6155;1.9346,-2.2143,-.2004;2.6479,-.9614,-.3598;1.9363,.2057,-.3445;2.5713,1.4001,-.3577;3.9573,1.4923,-.3771;4.7061,.3128,-.4229;4.057,-.9064,-.4244;1.7159,2.6377,-.4139;.0045,2.3221,.2295;4.6181,-1.8419,-.4549;4.4386,2.4711,-.3805;5.7976,.3553,-.4588;2.214,3.4903,.0738;1.5772,2.9137,-1.4746;1.8248,-2.3044,1.2079;2.4908,-3.103,-.5299;-2.5657,1.1793,-1.8811;-5.019,1.0328,-1.8347;-6.1809,-.2209,-.014;-4.8155,-1.3472,1.7474;-2.3628,-1.2409,1.6826;.026,-.1288,1.4687;.2563,-.3539,2.7144;-.6054,-.6183,3.0591;.9167,-1.2852,2.6346;1.6296,-2.3068,2.4097;2.4874,-2.2089,2.837;-.6414,-3.4282,.3517;-1.7287,-3.3499,.2088;-.2961,-4.4263,.0411;-.3978,-3.2828,1.4127;-.0632,-2.6724,-2.3458;.3157,-3.6952,-2.496;-1.1361,-2.6378,-2.5885;.4704,-1.9849,-3.0171;.0379,2.8535,1.9765;.4308,3.8752,2.0905;-.9905,2.811,2.3655;.6389,2.1349,2.5508;-1.0055,3.6132,-.5798;-2.0474,3.4889,-.2501;-.6589,4.6291,-.3352;-.9779,3.465,-1.6688;/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>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.978429837100</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981331795270</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981452044961</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981502418993</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981538043523</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981559601052</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981574643663</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981585818074</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981592525656</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981596465133</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981594285961</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981612898894</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981609573390</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981601289747</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981599792155</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981605100815</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981609018866</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981609009127</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981611673467</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981613367936</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981614345837</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981614555683</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <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">-0.063185 -0.095623 -0.056632 -0.043387 -0.065944 -0.044610 -0.649551 0.789899 -0.284878 0.058210 -0.012016 0.037179 -0.078886 0.002004 -0.059122 -0.169300 0.788419 0.037970 0.035263 0.039772 0.039504 0.055115 0.075124 0.025576 0.023724 0.025329 0.025701 0.026235 0.020680 0.091632 -0.116803 0.072874 0.032829 -0.281772 0.048860 -0.208020 0.042802 0.033070 0.043781 -0.209381 0.033677 0.045345 0.042267 -0.203550 0.030320 0.048091 0.051687 -0.209184 0.051556 0.035351 0.041998</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <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">6.0797 6.1265 6.0828 6.0123 6.0452 6.0137 16.9567 14.8938 6.3021 5.8744 7.2939 5.9277 6.0665 5.9506 6.0524 6.0970 14.9193 0.9818 0.9854 0.9690 0.9338 0.9058 0.7373 0.9596 1.0045 0.9971 0.9931 0.9958 1.0092 0.8270 8.3566 0.8293 0.7713 8.4946 0.8479 6.1839 0.9094 0.9373 0.9042 6.1794 0.9310 0.9067 0.9199 6.1808 0.9365 0.9103 0.8780 6.1881 0.8963 0.9265 0.9178</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">-0.0797 -0.1265 -0.0828 -0.0123 -0.0452 -0.0137 0.0433 0.1062 -0.3021 0.1256 -0.2939 0.0723 -0.0665 0.0494 -0.0524 -0.0970 0.0807 0.0182 0.0146 0.0310 0.0662 0.0942 0.2627 0.0404 -0.0045 0.0029 0.0069 0.0042 -0.0092 0.1730 -0.3566 0.1707 0.2287 -0.4946 0.1521 -0.1839 0.0906 0.0627 0.0958 -0.1794 0.0690 0.0933 0.0801 -0.1808 0.0635 0.0897 0.1220 -0.1881 0.1037 0.0735 0.0822</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">3.9173 3.7284 3.9456 3.8379 3.8403 3.8488 3.8126 4.1180 3.4710 3.9654 3.2850 3.9715 3.9019 3.8638 3.8933 3.7859 4.0537 0.9941 0.9943 0.9819 0.9901 0.9815 0.9727 0.9918 0.9841 0.9791 0.9805 0.9791 0.9994 1.0179 2.1603 1.0119 1.0661 2.0103 1.0178 3.8604 0.9927 0.9860 1.0729 3.8841 0.9866 0.9831 0.9888 3.8687 0.9846 0.9869 1.0269 3.9002 0.9905 0.9829 0.9898</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">3.9173 3.7284 3.9456 3.8379 3.8403 3.8488 3.8126 4.1180 3.4710 3.9654 3.2850 3.9715 3.9019 3.8638 3.8933 3.7859 4.0537 0.9941 0.9943 0.9819 0.9901 0.9815 0.9727 0.9918 0.9841 0.9791 0.9805 0.9791 0.9994 1.0179 2.1603 1.0119 1.0661 2.0103 1.0178 3.8604 0.9927 0.9860 1.0729 3.8841 0.9866 0.9831 0.9888 3.8687 0.9846 0.9869 1.0269 3.9002 0.9905 0.9829 0.9898</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="51">-0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="58">1.3659 1.4091 0.9714 1.3935 0.7499 1.4070 0.9710 1.3799 0.9813 1.3857 0.9837 0.9809 0.6907 0.4035 0.6882 0.7758 0.1662 0.9934 0.1537 1.0399 0.9946 1.1420 0.4212 0.9100 1.2775 1.3496 1.3343 1.4515 1.0202 1.3447 0.9723 1.4515 0.9721 0.9721 0.9434 0.9236 0.9210 1.0200 1.0215 0.5088 0.2103 0.9825 0.6913 0.3614 0.9815 0.1036 0.9515 0.9493 0.9235 0.9498 0.9585 0.9602 0.9468 0.9596 0.9391 0.9564 0.9520 0.9572</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="58">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 33 38 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="mullikenpopulation">
                  <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">-0.079662 -0.126533 -0.082777 -0.012289 -0.045194 -0.013692 0.043263 0.106217 -0.302116 0.125642 -0.293892 0.072259 -0.066536 0.049393 -0.052388 -0.097032 0.080715 0.018212 0.014583 0.031018 0.066247 0.094232 0.262654 0.040363 -0.004511 0.002882 0.006864 0.004194 -0.009248 0.173021 -0.356624 0.170749 0.228703 -0.494647 0.152060 -0.183852 0.090606 0.062733 0.095770 -0.179438 0.068967 0.093343 0.080098 -0.180787 0.063463 0.089661 0.122000 -0.188093 0.103741 0.073503 0.082152</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="146">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="146">54.82 59.72 76.66 84.17 91.41 93.28 100.10 109.17 130.06 139.91 162.09 174.07 184.35 188.29 206.31 211.06 225.68 226.06 235.55 247.97 251.94 254.93 259.08 262.17 269.96 279.57 280.31 296.04 318.87 341.84 375.50 391.23 404.12 425.27 446.26 496.14 519.78 534.83 567.34 583.72 586.42 617.91 629.00 638.35 669.02 671.42 686.25 696.91 717.41 722.96 733.32 734.53 735.06 752.65 772.03 776.98 784.03 808.89 814.48 846.93 850.98 864.37 873.35 886.93 900.39 914.67 920.24 923.83 940.65 941.63 973.45 980.12 992.13 999.05 1002.68 1006.58 1013.34 1018.24 1025.95 1039.55 1081.33 1086.48 1103.68 1142.31 1159.92 1164.59 1172.72 1184.42 1190.48 1264.21 1286.85 1291.58 1294.13 1296.57 1302.00 1310.27 1329.46 1339.62 1377.30 1404.66 1420.92 1423.42 1429.97 1431.62 1434.21 1435.35 1438.28 1443.19 1448.21 1448.93 1461.34 1486.76 1493.30 1499.83 1565.26 1599.89 1607.70 1627.99 1647.74 1679.57 1968.71 3023.23 3026.74 3027.38 3028.90 3031.77 3102.08 3102.54 3127.82 3137.16 3138.64 3142.05 3144.29 3148.64 3151.59 3155.16 3157.19 3159.24 3164.41 3170.91 3189.85 3190.79 3206.48 3212.90 3736.95 3741.86</array>
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                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               </module>
               <module cmlx:templateRef="irspectrum">
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                  <array dataType="xsd:double" dictRef="cc:frequency" size="146">26.42 36.88 40.75 46.19 59.63 65.63 73.82 96.79 109.14 129.94 147.76 165.21 172.75 182.21 187.99 197.47 200.82 201.44 216.08 218.86 219.47 227.38 240.50 250.58 260.54 269.12 274.00 291.29 306.63 343.80 373.98 378.08 393.83 403.73 410.97 476.60 489.51 509.53 522.23 557.86 580.42 592.83 621.50 629.08 630.78 649.11 672.63 702.82 712.31 724.31 733.69 743.71 747.81 753.29 765.88 769.53 782.46 790.99 818.11 824.21 833.66 850.91 863.84 874.26 891.81 893.96 907.57 915.22 919.72 939.29 962.29 972.24 993.39 1007.17 1009.04 1012.04 1023.59 1034.15 1047.80 1058.09 1090.89 1102.50 1113.98 1142.94 1161.76 1166.52 1176.40 1181.60 1190.17 1190.92 1285.54 1289.99 1291.95 1300.36 1304.92 1306.41 1325.74 1349.15 1370.17 1390.34 1406.70 1417.50 1424.01 1426.44 1429.02 1431.85 1435.08 1440.94 1445.04 1456.45 1463.07 1500.97 1510.34 1534.64 1574.06 1608.72 1635.55 1637.38 1657.83 1676.78 1699.05 3054.79 3056.85 3057.36 3058.42 3061.32 3127.36 3133.24 3154.97 3161.67 3166.50 3170.22 3171.75 3171.93 3180.45 3180.48 3186.09 3188.57 3192.25 3196.24 3208.14 3214.08 3228.26 3234.80 3878.95 3893.23</array>
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                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               </module>
               <module cmlx:templateRef="irspectrum">
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                  <array dataType="xsd:double" dictRef="cc:frequency" size="146">26.53 35.99 40.92 45.65 59.83 64.95 74.80 96.15 109.19 131.24 147.55 166.40 172.59 184.16 187.36 198.62 200.52 202.88 215.79 220.15 220.45 227.23 241.48 250.54 260.80 272.83 276.42 295.87 306.42 344.24 377.68 379.96 393.83 403.90 411.47 477.88 494.56 509.51 513.72 563.74 579.40 592.94 622.07 626.29 630.81 643.91 672.38 702.69 709.64 724.39 732.06 742.96 746.30 752.51 762.25 767.76 777.10 784.47 810.44 824.03 832.95 850.28 863.76 869.62 879.17 892.54 905.65 914.91 917.23 935.51 960.88 970.26 993.29 1006.46 1009.12 1012.07 1024.61 1037.18 1048.84 1057.74 1090.82 1101.33 1113.68 1142.66 1161.68 1166.00 1176.20 1188.00 1190.61 1221.18 1285.02 1289.79 1291.58 1299.56 1304.70 1305.82 1319.25 1346.98 1369.82 1389.29 1406.74 1417.43 1423.88 1425.88 1428.77 1432.04 1434.98 1440.03 1444.09 1456.19 1462.96 1500.60 1510.80 1541.40 1577.57 1596.46 1635.01 1636.69 1657.61 1674.93 1686.83 3054.64 3056.80 3057.60 3058.32 3061.40 3127.25 3132.96 3156.47 3159.26 3166.34 3170.18 3171.55 3171.76 3180.58 3180.77 3185.77 3188.88 3191.87 3195.26 3207.65 3213.94 3227.71 3234.62 3876.57 3892.12</array>
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                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="488"
                            units="nonsi:electronvolt">-2101.7327 -2101.2929 -521.8186 -520.7286 -392.7078 -280.2378 -280.0874 -279.2875 -279.2431 -278.9324 -278.8696 -278.8196 -278.6271 -278.5578 -278.1414 -277.9295 -277.9021 -277.8093 -277.8072 -277.7589 -277.7421 -277.6948 -180.7727 -180.3252 -130.1679 -130.1523 -130.1018 -129.7141 -129.7041 -129.6700 -100.2814 -55.0347 -54.8445 -54.5888 -26.5689 -26.4780 -24.8886 -22.6656 -22.6578 -22.4575 -21.5417 -20.9549 -19.9269 -19.7480 -19.5694 -19.4570 -19.1060 -18.9700 -17.4453 -17.0074 -15.8214 -15.6688 -15.5850 -15.1645 -14.3739 -13.7653 -13.5710 -13.5200 -13.0304 -12.9307 -12.6532 -12.3757 -12.2762 -12.1671 -11.9925 -11.8985 -11.8116 -11.7008 -11.6566 -11.5460 -11.3878 -11.2680 -11.1321 -11.0235 -10.8628 -10.8305 -10.6361 -10.4715 -10.2144 -10.0722 -9.9437 -9.7863 -9.7717 -9.5992 -9.5312 -9.2724 -8.8979 -8.7488 -8.6205 -7.6361 -7.3523 -7.2329 -7.2032 -7.0210 -6.7154 -6.6003 -6.4018 -6.0203 -5.5689 -5.3599 -1.1707 -0.4667 -0.2771 0.5831 0.9347 1.1079 1.2817 1.3899 1.8726 2.1172 2.1679 2.3211 2.5649 2.5850 2.7563 2.8694 2.9548 3.1387 3.1732 3.2961 3.3867 3.4698 3.5379 3.6131 3.7619 3.8645 3.9790 4.0885 4.1933 4.3475 4.5599 4.6302 4.6725 4.7328 4.8444 5.0297 5.1516 5.5015 5.7470 5.8054 6.1420 6.3347 6.7056 6.9961 7.2087 7.5885 7.6660 8.0042 8.2409 8.3928 8.5349 8.7717 8.7972 8.9521 9.2675 9.4311 9.6507 9.9146 10.1156 10.5670 10.6742 10.7321 11.1413 11.3438 11.5448 11.6995 12.0899 12.1808 12.3435 12.4929 12.7590 12.9438 13.0762 13.1990 13.5368 13.5777 13.7453 13.9179 14.0175 14.1412 14.2203 14.3311 14.5706 14.6967 14.8833 15.1644 15.2587 15.3580 15.6190 15.7811 15.8874 15.9787 16.1477 16.3798 16.4923 16.6663 16.7099 17.0044 17.1516 17.1637 17.3326 17.4958 17.5772 17.7543 17.7996 17.8950 17.9295 17.9650 18.1462 18.1833 18.2366 18.4324 18.5348 18.6268 18.7013 18.8058 18.9138 18.9554 19.0988 19.2323 19.2834 19.5986 19.6029 19.6475 19.7503 19.8902 20.0881 20.1055 20.1821 20.2000 20.3296 20.5219 20.5978 20.8347 20.9881 21.1084 21.3318 21.5983 21.6621 21.8139 22.0248 22.1247 22.3030 22.4304 22.6837 22.8414 23.1044 23.2442 23.5835 23.8759 24.2431 24.7029 24.7962 25.0885 25.1237 25.5394 25.7601 26.0961 26.2831 26.6594 26.8165 27.1728 27.2025 27.5309 27.8097 28.3466 28.5414 28.7061 28.8428 29.1049 29.2455 29.6263 30.0348 30.2098 30.6873 30.8196 30.9149 31.5137 31.9885 32.3059 32.7095 33.1392 33.2591 33.5357 33.7185 33.8819 34.3536 34.4281 34.5794 34.8679 35.0012 35.3378 35.3807 35.5563 35.9958 36.0967 36.2683 36.3447 36.7675 36.8893 37.1590 37.7125 37.8657 38.2957 38.5305 39.1148 39.3551 39.8937 40.0828 40.4755 40.7766 41.0130 41.0879 41.2600 41.4960 41.5188 41.9307 42.0026 42.1647 42.5342 43.0124 43.1248 43.3194 43.9683 44.7222 45.0617 45.2791 45.5448 45.9834 46.3615 46.4009 46.5304 46.6492 46.7267 46.9162 47.1740 47.3801 47.5399 47.7487 47.7913 47.9945 48.2286 48.3481 48.4609 48.6061 48.6705 48.7927 48.8868 48.9388 49.0891 49.2990 49.3129 49.4429 49.5900 49.6737 49.9894 50.2641 50.5253 50.8453 50.8728 51.4323 51.5581 51.9348 52.0344 52.3775 52.4175 52.6088 52.7618 52.9200 53.0908 53.1454 53.2645 53.4418 53.5035 53.7467 53.9573 53.9984 54.0332 54.3039 54.4463 54.6634 54.7858 54.8218 55.0465 55.1300 55.1755 55.2566 55.5360 55.9149 56.1420 56.7323 57.6673 58.2153 58.3347 58.5015 58.6172 59.0291 59.4065 59.5808 59.9438 60.3655 60.6021 60.8049 60.8574 60.9964 61.0859 61.3684 61.5879 62.4365 63.2084 63.2915 63.6261 63.6745 64.2022 64.6865 64.7848 64.9693 65.0546 65.5060 65.6473 66.0798 66.2809 66.3587 66.4028 66.5616 66.6777 66.9114 67.0884 67.2405 67.5680 67.7066 69.3015 69.6588 69.8986 70.9361 71.2956 71.8773 72.3438 72.6573 72.7066 73.0569 73.2705 73.6023 74.1515 74.2888 74.3407 74.7243 75.2159 75.2929 75.4924 76.0133 76.6533 77.7360 78.3290 78.4186 78.7672 79.1126 79.2038 79.3141 79.5519 79.7671 79.9503 80.0561 80.1590 80.4741 80.5491 80.7862 81.1987 81.8115 82.2815 82.3915 83.5234 83.8651 84.0047 84.8434 85.3910 85.8161 87.7706 88.1652 90.5491 93.8783 97.5131 98.5835 100.5350 105.0746 108.4616 1564.9925 9791.7801</array>
                  </list>
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               <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:-3.0436,.6131,-1.0732;-2.2337,-.0117,-.0988;-2.9306,-.7182,.9048;-4.3235,-.7902,.9441;-5.0898,-.1636,-.0382;-4.4366,.5363,-1.0525;-.2081,.1052,-.2072;.1831,-2.1179,-.6154;1.9345,-2.2143,-.2003;2.6479,-.9614,-.3597;1.9362,.2057,-.3445;2.5712,1.4001,-.3577;3.9572,1.4923,-.3771;4.706,.3128,-.4229;4.0569,-.9064,-.4244;1.7158,2.6377,-.4139;.0044,2.3221,.2296;4.618,-1.8419,-.4548;4.4385,2.4711,-.3805;5.7975,.3554,-.4588;2.2139,3.4902,.0739;1.5771,2.9138,-1.4745;1.825,-2.3045,1.2076;2.4908,-3.103,-.5299;-2.5657,1.1792,-1.8813;-5.0191,1.0326,-1.835;-6.181,-.2209,-.0142;-4.8157,-1.347,1.7475;-2.3629,-1.2407,1.6827;.0258,-.1287,1.4685;.2572,-.3537,2.7146;-.6043,-.618,3.0598;.9172,-1.285,2.6346;1.6296,-2.3071,2.4096;2.4875,-2.21,2.837;-.6415,-3.4282,.3517;-1.7288,-3.3497,.209;-.2964,-4.4263,.041;-.3977,-3.2828,1.4127;-.0631,-2.6724,-2.3458;.3158,-3.6952,-2.496;-1.1359,-2.6378,-2.5886;.4705,-1.9849,-3.0171;.0377,2.8535,1.9765;.4308,3.8751,2.0907;-.9907,2.8111,2.3655;.6386,2.1347,2.5509;-1.0055,3.6133,-.5798;-2.0475,3.4889,-.2501;-.659,4.6291,-.3352;-.9779,3.4651,-1.6688;/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">-1654.90381915</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">2703.66994317</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-4358.57376232</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-7689.05957812</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">3330.48581580</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3229.38899440</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1574.48517526</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05107615</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">99.999985278056</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">99.999985278056</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">199.999970556112</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-131.467239744191</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.011347156119</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-138.478586900310</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.074610689</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="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1654.54161930</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1654.54067509</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">0.04039565</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01668715</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02124006</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.07832286</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1654.54067509</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.07832286</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1654.61899795</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.35943189</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075332813</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075384662</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075400223</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075436248</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075448944</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075484489</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075499580</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075543254</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075551063</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075636084</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="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1654.54427818</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1654.54333397</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">0.04337808</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01665939</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02124006</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08127753</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075649097</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075708125</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075694802</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075737894</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075761214</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075749929</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075763051</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075711794</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075721337</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075703303</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="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1654.54442071</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1654.54347651</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">0.04333082</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01665950</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02124006</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08123037</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.075700235</scalar>
               </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">-2101.4757 -2101.0704 -522.5166 -521.9025 -392.4608 -279.9823 -279.8519 -279.0393 -279.0142 -278.7125 -278.6166 -278.5923 -278.5557 -278.3335 -278.2016 -277.7354 -277.7282 -277.6161 -277.5585 -277.5353 -277.5135 -277.4813 -180.5324 -180.1154 -129.9271 -129.9118 -129.8600 -129.5021 -129.4964 -129.4592 -99.7661 -54.5921 -54.3977 -53.9759 -27.5638 -26.5862 -26.3665 -22.6447 -22.6181 -22.3892 -21.5184 -20.9502 -19.8578 -19.6773 -19.5008 -19.4183 -19.0543 -18.9424 -17.3436 -16.9407 -15.7245 -15.5764 -15.4829 -15.1034 -14.7038 -14.3007 -13.7475 -13.4998 -13.3002 -13.1432 -12.9119 -12.7843 -12.2994 -12.1932 -12.0677 -11.8892 -11.8574 -11.6619 -11.6028 -11.5363 -11.4725 -11.3667 -11.2221 -11.1426 -11.0375 -10.7951 -10.6932 -10.4978 -10.3567 -10.0081 -9.9309 -9.7750 -9.6617 -9.5715 -9.4872 -9.3558 -9.1239 -8.6516 -8.5347 -8.1839 -7.7782 -7.1514 -7.0366 -6.9926 -6.3898 -6.2064 -5.9952 -5.7433 -5.3895 -5.1068 -0.8951 -0.2315 0.1352 0.7415 1.1313 1.2837 1.4595 1.6342 1.8142 2.2282 2.2674 2.4593 2.5658 2.7369 2.8871 2.9878 3.0511 3.2289 3.3141 3.3993 3.5025 3.6306 3.7104 3.7843 3.9268 3.9887 4.0878 4.1456 4.3718 4.4892 4.5697 4.7064 4.7731 4.9172 4.9978 5.1723 5.2252 5.4406 5.7962 5.9945 6.1306 6.5291 6.8328 7.1415 7.4985 7.6701 7.9322 8.1945 8.5170 8.5516 8.7152 8.7515 8.9398 9.0786 9.4961 9.6209 9.8722 10.0460 10.2395 10.7492 10.7750 10.8529 11.1897 11.4250 11.6102 11.8524 12.1848 12.3151 12.5218 12.6379 12.8905 13.1004 13.2731 13.3094 13.4805 13.6986 13.8327 14.0024 14.1322 14.2451 14.3193 14.5319 14.6333 14.8604 15.0622 15.1307 15.3122 15.5263 15.7908 15.9429 16.0877 16.1261 16.2547 16.4589 16.6892 16.7387 16.9443 17.1952 17.3217 17.3719 17.3979 17.6250 17.6683 17.8752 17.9416 18.0889 18.1088 18.1404 18.1856 18.3547 18.4457 18.5609 18.7073 18.7797 18.8170 18.9218 19.0529 19.0706 19.2276 19.3306 19.4487 19.5676 19.6800 19.7778 19.8551 20.1505 20.1855 20.3073 20.3809 20.4524 20.5926 20.6927 20.7530 20.9431 21.1487 21.3580 21.4969 21.7246 21.8875 22.0445 22.2687 22.3256 22.5335 22.7091 22.9876 23.0668 23.3503 23.3846 23.8252 24.1139 24.5486 24.9278 25.0385 25.1210 25.4049 26.0201 26.1054 26.3664 26.6217 26.7273 27.1120 27.3975 27.5012 27.7161 27.8707 28.1260 28.7145 28.8495 29.1742 29.2467 29.3521 29.4976 29.7856 30.2884 30.8597 30.9886 31.0921 31.5163 31.9069 32.3630 33.1425 33.2888 33.5255 33.6690 33.8682 34.0113 34.5202 34.5705 34.8237 35.0890 35.1479 35.3006 35.7409 35.8502 36.1990 36.2920 36.4447 36.5881 36.9756 37.0039 37.1622 37.4344 37.9397 38.2854 38.5338 39.1008 39.5029 39.9512 40.2166 40.4212 41.0762 41.3277 41.3696 41.6197 41.6778 41.8376 41.9315 42.2458 42.2866 42.4484 42.9861 43.2261 43.4434 44.0590 44.6462 44.7787 45.3759 45.5494 45.8457 46.6426 46.6717 46.7540 46.9187 47.0207 47.1822 47.5056 47.6167 47.7979 48.0116 48.0601 48.2860 48.4419 48.6114 48.7954 48.9463 49.0304 49.1629 49.2145 49.3245 49.4058 49.5068 49.5977 49.6877 49.7530 49.9718 50.2434 50.6008 50.7070 51.0460 51.3000 51.7860 51.8724 51.9970 52.2914 52.5965 52.6903 52.9152 53.0383 53.2078 53.2984 53.4094 53.5682 53.7034 53.7941 54.0466 54.1652 54.1880 54.3114 54.5582 54.5971 54.8150 54.8948 55.0915 55.2320 55.3636 55.5965 55.7207 55.8235 56.3910 56.9849 57.2786 58.1100 58.3808 58.6856 58.7657 58.8905 59.0981 59.6983 59.8746 60.1874 60.5884 60.7611 61.2074 61.3044 61.3439 61.4245 61.7126 62.3126 62.7165 63.3147 63.6519 63.8720 63.9481 64.6654 64.9815 65.1185 65.3416 65.4994 65.7897 65.9500 66.3239 66.5705 66.6042 66.6824 66.8395 66.9195 67.1722 67.3181 67.5345 67.6647 67.9972 69.3051 70.1286 70.3995 71.1874 71.6026 72.0634 72.3680 72.7841 73.2331 73.2922 73.5120 73.7455 74.0113 74.4812 74.6039 74.7366 74.9407 75.5049 75.8063 75.9744 77.0594 78.4406 78.6504 78.9647 79.5333 79.5823 79.6470 79.8438 80.0441 80.1779 80.3113 80.4204 80.5835 80.6971 80.8058 81.0935 81.7558 82.6022 83.0459 83.1874 84.1391 84.5499 85.0925 85.6253 85.9623 86.2332 88.7875 89.8982 91.3154 96.5144 98.5710 99.4488 103.3635 104.8436 109.1206 1566.0193 9792.6618</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">-0.080072 -0.114776 -0.092241 -0.007031 -0.045145 -0.008742 -0.045117 0.097636 -0.352607 0.124688 -0.279881 0.064825 -0.072638 0.053012 -0.059526 -0.082501 0.065425 0.010666 0.008139 0.023980 0.059817 0.091317 0.276558 0.033696 -0.006699 -0.002308 0.001382 -0.003348 -0.030976 0.238373 -0.339287 0.178365 0.246273 -0.397858 0.163024 -0.169648 0.090640 0.063672 0.075498 -0.164187 0.061753 0.089185 0.079443 -0.168333 0.060914 0.088374 0.104464 -0.176957 0.099536 0.067719 0.081504</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">-0.060543 -0.098132 -0.063691 -0.045483 -0.068845 -0.044981 -0.731844 0.778151 -0.320966 0.047389 -0.007078 0.032470 -0.085081 -0.003105 -0.066316 -0.168824 0.783326 0.035065 0.033087 0.037351 0.037259 0.055501 0.065303 0.020634 0.023540 0.023879 0.024014 0.023851 0.012490 0.082018 -0.035667 0.073987 0.017387 -0.125201 0.064200 -0.206232 0.043612 0.032802 0.038268 -0.207376 0.030616 0.044294 0.042861 -0.204612 0.028979 0.047355 0.047098 -0.208172 0.050375 0.032646 0.042339</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 6.1148 6.0922 6.0070 6.0451 6.0087 17.0451 14.9024 6.3526 5.8753 7.2799 5.9352 6.0726 5.9470 6.0595 6.0825 14.9346 0.9893 0.9919 0.9760 0.9402 0.9087 0.7234 0.9663 1.0067 1.0023 0.9986 1.0033 1.0310 0.7616 8.3393 0.8216 0.7537 8.3979 0.8370 6.1696 0.9094 0.9363 0.9245 6.1642 0.9382 0.9108 0.9206 6.1683 0.9391 0.9116 0.8955 6.1770 0.9005 0.9323 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 -0.1148 -0.0922 -0.0070 -0.0451 -0.0087 -0.0451 0.0976 -0.3526 0.1247 -0.2799 0.0648 -0.0726 0.0530 -0.0595 -0.0825 0.0654 0.0107 0.0081 0.0240 0.0598 0.0913 0.2766 0.0337 -0.0067 -0.0023 0.0014 -0.0033 -0.0310 0.2384 -0.3393 0.1784 0.2463 -0.3979 0.1630 -0.1696 0.0906 0.0637 0.0755 -0.1642 0.0618 0.0892 0.0794 -0.1683 0.0609 0.0884 0.1045 -0.1770 0.0995 0.0677 0.0815</array>
                     <array dataType="xsd:double" dictRef="o:va" size="51">3.9268 3.7108 3.9442 3.8362 3.8372 3.8370 3.7641 4.1470 3.4400 3.9675 3.2959 3.9818 3.8956 3.8586 3.8821 3.7773 4.0967 0.9940 0.9943 0.9816 0.9911 0.9839 0.9646 0.9935 0.9845 0.9785 0.9801 0.9783 0.9977 1.0052 2.1787 1.0188 1.0620 2.1099 1.0198 3.8823 0.9924 0.9857 1.0406 3.8829 0.9872 0.9856 0.9908 3.8782 0.9856 0.9882 1.0137 3.8995 0.9927 0.9838 0.9915</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="51">3.9268 3.7108 3.9442 3.8362 3.8372 3.8370 3.7641 4.1470 3.4400 3.9675 3.2959 3.9818 3.8956 3.8586 3.8821 3.7773 4.0967 0.9940 0.9943 0.9816 0.9911 0.9839 0.9646 0.9935 0.9845 0.9785 0.9801 0.9783 0.9977 1.0052 2.1787 1.0188 1.0620 2.1099 1.0198 3.8823 0.9924 0.9857 1.0406 3.8829 0.9872 0.9856 0.9908 3.8782 0.9856 0.9882 1.0137 3.8995 0.9927 0.9838 0.9915</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 0.9736 1.3852 0.7468 1.4074 0.9682 1.3808 0.9824 1.3801 0.9855 0.9827 0.7094 0.4155 0.7231 0.6342 0.1604 1.0028 0.1478 1.0360 1.0000 1.1528 0.3533 0.9108 1.2817 1.3353 1.3408 1.4510 1.0210 1.3379 0.9743 1.4556 0.9735 0.9749 0.9448 0.9219 0.9193 1.0191 1.0280 0.5646 0.3517 0.9771 0.5910 0.4544 0.9822 0.9527 0.9492 0.9442 0.9493 0.9579 0.9596 0.9463 0.9606 0.9492 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">-0.075697869</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1654.981614574917</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">28.53941 -26.92632 1.61309 -16.67369 17.51906 0.84537 34.31073 -34.33403 -0.02330</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.82133</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.62947</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">-1654.98161457</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.40973616</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02462485</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">-1654.54442102</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02745739</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.40973616</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.43719356</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1654.54442102</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1654.54347681</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">0.04334544</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01665950</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02124006</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08124500</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
