<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.4</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">7s4p1d 7s4p1d 10s7p1d 7s6p5d1f 7s4p1d 4s1p</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">3s2p1d 3s2p1d 4s3p1d 6s3p2d1f 3s2p1d 2s1p</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C N C C C C P Ir P C C C C C C C O O H H H C C H H H H C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="53">1 1 2 1 1 1 1 3 4 3 1 1 1 1 1 1 1 5 5 6 6 6 1 1 6 6 6 6 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</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">8</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="3.873481"
                        y3="-0.95103"
                        z3="-1.180234"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.566171"
                        y3="-1.021282"
                        z3="-0.681925"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.905101"
                        y3="0.113608"
                        z3="-0.366124"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.518613"
                        y3="1.312002"
                        z3="-0.40589"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.81746"
                        y3="1.433904"
                        z3="-0.890924"/>
                  <atom elementType="C"
                        id="a6"
                        x3="4.490208"
                        y3="0.28494"
                        z3="-1.303246"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.909047"
                        y3="-2.293272"
                        z3="-0.324591"/>
                  <atom elementType="P"
                        id="a8"
                        x3="0.086795"
                        y3="-2.232882"
                        z3="-0.413042"/>
                  <atom elementType="Ir"
                        id="a9"
                        x3="-0.253847"
                        y3="0.029172"
                        z3="-0.13206"/>
                  <atom elementType="P"
                        id="a10"
                        x3="-0.044802"
                        y3="2.311402"
                        z3="-0.024094"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.778461"
                        y3="2.465641"
                        z3="0.202114"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.304439"
                        y3="-0.002697"
                        z3="-0.174914"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.019085"
                        y3="-0.075881"
                        z3="-1.389289"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.413712"
                        y3="-0.083103"
                        z3="-1.433669"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.160376"
                        y3="-0.014392"
                        z3="-0.25867"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.485686"
                        y3="0.060636"
                        z3="0.958074"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.090418"
                        y3="0.065619"
                        z3="0.99361"/>
                  <atom elementType="O"
                        id="a18"
                        x3="1.849906"
                        y3="-1.812189"
                        z3="2.354874"/>
                  <atom elementType="O"
                        id="a19"
                        x3="1.640541"
                        y3="0.607299"
                        z3="2.653987"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.392789"
                        y3="-1.871136"
                        z3="-1.451618"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.294471"
                        y3="2.414091"
                        z3="-0.927801"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.506235"
                        y3="0.355613"
                        z3="-1.699242"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.468061"
                        y3="-2.979414"
                        z3="-1.979693"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.461794"
                        y3="-3.346302"
                        z3="0.91238"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.909442"
                        y3="2.319428"
                        z3="1.294747"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.18846"
                        y3="3.440184"
                        z3="-0.099801"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.03291"
                        y3="-2.261936"
                        z3="0.857686"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.378851"
                        y3="-3.18265"
                        z3="-0.766019"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.494652"
                        y3="3.289091"
                        z3="-1.492102"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.756224"
                        y3="3.211001"
                        z3="1.388656"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.465818"
                        y3="-0.128174"
                        z3="-2.330699"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.921474"
                        y3="-0.142341"
                        z3="-2.401042"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.252696"
                        y3="-0.02017"
                        z3="-0.290823"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.048911"
                        y3="0.113274"
                        z3="1.89449"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.600414"
                        y3="0.124002"
                        z3="1.970934"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.54945"
                        y3="-0.306847"
                        z3="1.596394"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.348181"
                        y3="0.678734"
                        z3="3.568671"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.821204"
                        y3="-0.479676"
                        z3="2.537318"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.519826"
                        y3="-2.211268"
                        z3="2.919421"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-0.290293"
                        y3="0.162653"
                        z3="-1.716438"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.195717"
                        y3="0.093558"
                        z3="1.731015"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.160525"
                        y3="-4.033158"
                        z3="-2.055734"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.565169"
                        y3="-2.910996"
                        z3="-2.03107"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.04523"
                        y3="-2.405218"
                        z3="-2.815662"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.225082"
                        y3="-4.397396"
                        z3="0.687024"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.102021"
                        y3="-3.008627"
                        z3="1.802404"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.544321"
                        y3="-3.229947"
                        z3="1.064776"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.486628"
                        y3="4.277819"
                        z3="1.386733"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.850336"
                        y3="3.102437"
                        z3="1.357576"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.379333"
                        y3="2.731432"
                        z3="2.303492"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-0.259593"
                        y3="4.356792"
                        z3="-1.36779"/>
                  <atom elementType="H"
                        id="a52"
                        x3="0.045165"
                        y3="2.884206"
                        z3="-2.359497"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.572685"
                        y3="3.163449"
                        z3="-1.672678"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a20" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a9 a36" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a41" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a39" order="S"/>
                  <bond atomRefs2="a19 a37" order="S"/>
                  <bond atomRefs2="a19 a38" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a29 a51" order="S"/>
                  <bond atomRefs2="a29 a53" order="S"/>
                  <bond atomRefs2="a29 a52" order="S"/>
                  <bond atomRefs2="a30 a49" order="S"/>
                  <bond atomRefs2="a30 a48" order="S"/>
                  <bond atomRefs2="a30 a50" order="S"/>
               </bondArray>
               <formula concise="C17H30IrNO2P2">
                  <atomArray count="17 30 1 1 2 2" elementType="C H Ir N O P"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">504.35192199999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C11H19NP2.C6H5.Ir.H2O.HO.3H/c1-13(2)8-10-6-5-7-11(12-10)9-14(3)4;1-2-4-6-5-3-1;;;;;;/h5-7H,8-9H2,1-4H3;1-5H;;1H2;1H;;;/q-1;;+1;;;;;/rC17H27IrNP2.H2O.HO/c1-20(2)13-16-11-8-12-17-14-21(3,4)18(20,19(16)17)15-9-6-5-7-10-15;;/h5-12H,13-14H2,1-4,18H3;1H2;1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,24,29,30,6,1,5,7,11,2,4,3,8,10;15,14,16,13,17,12;9;19;18;36;40;41/E:(1,2,3,4)(6,7)(8,9)(10,11)(13,14);(2,3)(4,5);;;;;;/CRV:5.3,6.3,7.3,10.3,11.3,12-1;1.3,2.3,3.3,4.3,5.3,6.2;;;1.1;;;/rA:53nC3C3NC3C3C3CP4IrP4CC3C3C3C3C3C3O1OHHHCCHHHHCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s2;s7;s3s8;s9;s4s10;s9;s12;s13;s14;s15;s12s16;;;s1;s5;s6;s8;s8;s11;s11;s7;s7;s10;s10;s13;s14;s15;s16;s17;s9;s19;s19;s18;s9;s9;s23;s23;s23;s24;s24;s24;s30;s30;s30;s29;s29;s29;/rC:3.8735,-.951,-1.1802;2.5662,-1.0213,-.6819;1.9051,.1136,-.3661;2.5186,1.312,-.4059;3.8175,1.4339,-.8909;4.4902,.2849,-1.3032;1.909,-2.2933,-.3246;.0868,-2.2329,-.413;-.2538,.0292,-.1321;-.0448,2.3114,-.0241;1.7785,2.4656,.2021;-2.3044,-.0027,-.1749;-3.0191,-.0759,-1.3893;-4.4137,-.0831,-1.4337;-5.1604,-.0144,-.2587;-4.4857,.0606,.9581;-3.0904,.0656,.9936;1.8499,-1.8122,2.3549;1.6405,.6073,2.654;4.3928,-1.8711,-1.4516;4.2945,2.4141,-.9278;5.5062,.3556,-1.6992;-.4681,-2.9794,-1.9797;-.4618,-3.3463,.9124;1.9094,2.3194,1.2947;2.1885,3.4402,-.0998;2.0329,-2.2619,.8577;2.3789,-3.1827,-.766;-.4947,3.2891,-1.4921;-.7562,3.211,1.3887;-2.4658,-.1282,-2.3307;-4.9215,-.1423,-2.401;-6.2527,-.0202,-.2908;-5.0489,.1133,1.8945;-2.6004,.124,1.9709;-.5494,-.3068,1.5964;1.3482,.6787,3.5687;1.8212,-.4797,2.5373;2.5198,-2.2113,2.9194;-.2903,.1627,-1.7164;.1957,.0936,1.731;-.1605,-4.0332,-2.0557;-1.5652,-2.911,-2.0311;-.0452,-2.4052,-2.8157;-.2251,-4.3974,.687;.102,-3.0086,1.8024;-1.5443,-3.2299,1.0648;-.4866,4.2778,1.3867;-1.8503,3.1024,1.3576;-.3793,2.7314,2.3035;-.2596,4.3568,-1.3678;.0452,2.8842,-2.3595;-1.5727,3.1634,-1.6727;/R:/0/N:23,24,29,30,15,14,16,6,13,17,1,5,7,11,12,2,4,9,3,8,10;19;18/E:(1,2,3,4)(6,7)(9,10)(11,12)(13,14)(16,17)(20,21);;/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.7,20.4,21.4;;1.1</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">1501</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-21_idppts_freq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">202</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">498</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2781.6378657821 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">2.699e-04</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.042 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">0.064 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4000</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="vibrations" dictRef="cc:vibrations">
                     <array dataType="xsd:double" dictRef="cc:frequency" size="159">0.00 0.00 0.00 0.00 0.00 0.00 -300.28 20.18 34.61 39.17 45.65 66.96 75.12 91.38 102.89 122.24 138.31 147.56 158.84 182.94 187.40 192.35 194.78 199.11 209.56 215.56 225.13 234.91 238.98 246.52 251.55 267.73 271.64 280.17 285.43 298.52 334.94 347.10 373.03 378.73 394.09 399.65 414.96 438.48 483.39 487.84 508.90 532.60 560.28 595.28 624.45 630.30 636.77 644.34 670.28 690.26 719.56 725.11 731.26 756.99 761.64 765.77 770.76 774.25 778.18 787.50 805.46 812.92 832.45 850.60 863.43 864.51 883.54 885.89 893.30 904.34 919.04 923.33 925.28 931.14 947.52 964.67 985.14 997.13 1011.13 1013.27 1015.97 1026.80 1046.46 1058.90 1097.57 1107.04 1114.55 1150.47 1163.82 1168.24 1176.64 1200.68 1237.47 1250.20 1290.22 1291.08 1298.93 1302.45 1306.07 1312.07 1344.85 1352.61 1370.28 1372.28 1391.02 1404.24 1422.10 1422.94 1426.50 1428.45 1432.90 1434.89 1443.72 1466.10 1469.52 1470.84 1504.89 1509.08 1517.91 1635.15 1640.77 1662.17 1665.87 1682.73 1704.91 2083.27 2254.27 2921.13 3004.59 3010.36 3059.21 3059.53 3060.50 3137.25 3142.55 3143.53 3172.06 3172.98 3174.57 3174.89 3176.26 3183.64 3185.08 3185.73 3185.81 3195.39 3202.46 3212.37 3217.01 3233.88 3238.67 3890.70 3894.61</array>
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                     <scalar dataType="xsd:double" dictRef="cc:betae">101.000057338605</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">202.000114677210</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-132.064594252116</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.086195940064</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-139.150790192180</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="498">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="498">2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000</array>
                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="498"
                            units="nonsi:electronvolt">-2101.7917 -2101.4479 -520.7480 -519.7589 -392.7131 -280.1984 -280.1050 -279.2752 -278.9131 -278.8948 -278.8598 -278.8588 -278.8012 -278.5585 -278.0882 -278.0767 -277.9265 -277.8964 -277.8832 -277.7997 -277.7220 -277.6758 -180.8442 -180.4918 -130.2337 -130.2244 -130.1810 -129.8804 -129.8691 -129.8388 -101.1536 -55.7509 -55.6485 -55.5552 -26.9600 -25.5817 -23.8880 -22.8595 -22.8436 -22.6472 -21.7678 -21.1779 -20.0209 -19.8571 -19.7355 -19.6534 -19.3075 -19.1084 -17.5814 -17.2186 -15.9300 -15.7955 -15.6799 -15.3033 -14.5726 -14.0122 -13.9199 -13.5106 -13.0997 -12.9503 -12.6917 -12.5170 -12.4584 -12.3699 -12.2452 -12.0422 -11.9406 -11.8714 -11.7469 -11.7158 -11.6349 -11.5939 -11.2506 -11.1921 -10.9294 -10.7199 -10.6478 -10.4895 -10.2527 -10.1764 -10.0872 -9.9562 -9.8137 -9.7321 -9.6147 -9.3589 -9.1433 -8.7562 -8.6439 -8.2550 -7.7650 -7.5740 -7.4135 -7.3440 -7.2375 -6.9504 -6.4915 -6.4763 -6.0990 -5.7091 -5.6150 -1.0752 -0.3808 0.5338 0.6703 0.8467 0.8590 1.3592 1.7173 1.9279 2.0865 2.2936 2.4372 2.5656 2.6487 2.6904 2.9055 2.9630 3.0658 3.2700 3.3685 3.4885 3.5679 3.6348 3.6813 3.8554 3.9097 3.9988 4.1951 4.2693 4.3411 4.4670 4.5244 4.6124 4.7463 4.7995 5.1496 5.2563 5.3688 5.4847 5.7071 5.9146 6.1209 6.2803 6.8626 7.1907 7.3700 7.6307 7.6988 8.1082 8.2432 8.3425 8.3906 8.9054 9.0152 9.2449 9.3848 9.5222 9.7270 10.0330 10.1476 10.5819 10.6312 10.7940 11.1651 11.3578 11.4594 11.8903 11.9671 12.4579 12.5721 12.6823 12.7225 12.8598 13.1058 13.3500 13.6127 13.6776 13.7680 13.8684 13.9014 14.0891 14.4245 14.4973 14.5754 14.8233 15.0545 15.1098 15.3286 15.4782 15.6512 15.7338 15.8225 15.9588 16.1595 16.3075 16.5630 16.6644 16.8201 17.0008 17.1207 17.3445 17.3896 17.5051 17.7799 17.8192 17.8553 17.9155 17.9944 18.1505 18.1653 18.3636 18.4115 18.5883 18.6926 18.7324 18.8433 18.9238 18.9264 19.1003 19.2379 19.3743 19.4510 19.5881 19.6368 19.7297 19.8588 19.9062 20.1294 20.1730 20.2841 20.3525 20.6131 20.6645 20.7644 20.8119 21.0179 21.1732 21.2163 21.3740 21.4980 21.5539 21.9065 22.0586 22.2941 22.3492 22.6270 22.9448 23.1813 23.2563 23.4200 23.7494 24.0183 24.2597 24.5780 24.7826 24.9096 25.3457 25.5863 25.7610 25.9514 26.2727 26.6475 26.8405 27.0735 27.4113 27.8556 28.1612 28.3438 28.4551 28.5841 28.9261 29.4064 29.8371 30.1441 30.2247 30.6083 30.7451 31.1184 31.3674 31.7443 32.1623 32.5971 32.9462 33.0029 33.1863 33.3956 33.6314 33.7262 34.0360 34.3227 34.5608 34.6178 34.9132 35.0133 35.1181 35.4699 35.7094 36.0748 36.1540 36.4724 36.5423 36.7632 36.9896 37.2060 37.4850 37.7744 37.9460 38.3416 38.9385 39.3658 39.9550 40.3696 40.4706 40.7670 40.8912 41.1408 41.3030 41.3838 41.6309 41.8420 42.1719 42.2562 42.6393 42.8677 43.4066 43.4919 44.1238 44.3264 44.3875 44.9733 45.6488 45.7434 46.1598 46.3399 46.5458 46.7171 46.9639 46.9772 47.1370 47.3668 47.5647 47.6817 47.7838 47.8452 48.0274 48.3472 48.3904 48.6339 48.7255 48.8030 48.9445 49.0144 49.1219 49.1976 49.2356 49.3064 49.4281 49.7170 49.8553 50.3229 50.3433 50.6791 50.8433 51.1135 51.4271 51.6734 51.8940 51.9981 52.0773 52.4705 52.7834 52.7995 52.9996 53.0524 53.2712 53.3785 53.5459 53.7953 53.8749 53.9422 54.0023 54.0360 54.2507 54.3781 54.6534 54.8247 55.0007 55.1951 55.2418 55.4000 55.4423 55.5121 55.7949 56.0902 56.4114 56.6938 57.0386 57.3152 58.0339 58.2454 58.5765 58.8665 59.1707 59.3623 59.6888 60.1943 60.4542 60.5277 60.9412 61.0646 61.3152 61.4986 61.6210 61.8953 62.5431 62.8688 63.3473 63.7009 63.7941 64.1891 64.4538 64.7203 64.8681 65.0683 65.4651 65.6572 65.8264 66.1854 66.2281 66.3766 66.5409 66.6388 66.7665 67.0029 67.0385 67.2784 67.4504 67.8046 68.7537 69.3805 69.9674 70.1797 71.3611 71.7468 72.0133 72.6489 73.0728 73.2590 73.5661 73.7955 74.0773 74.2021 74.6340 74.9744 75.0038 75.3704 75.6338 75.8020 77.2808 77.9964 78.3055 78.4285 79.0426 79.2377 79.4186 79.4722 79.7456 79.7944 79.8344 80.1285 80.2362 80.3294 80.4438 80.7757 80.9314 81.6651 82.5310 82.8430 83.1621 84.0210 84.1846 84.3028 85.5566 85.6660 85.9737 87.7189 88.5445 88.8118 90.3050 91.7171 98.6681 99.2833 100.4208 104.7577 110.7464 1564.9490 9791.4587</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="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C N C C C C P Ir P C C C C C C C O O H H H C C H H H H C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="53">-0.050568 0.081607 -0.244706 0.064719 -0.055906 0.055673 -0.130914 0.095969 0.065731 0.063636 -0.048689 -0.133215 -0.060069 -0.012984 -0.039461 -0.011211 -0.073006 -0.533995 -0.399642 0.017002 0.014872 0.030521 -0.156143 -0.173456 0.123899 0.050534 0.167874 0.037722 -0.159299 -0.167749 0.010251 0.001946 0.004647 0.002631 0.010893 -0.028353 0.133568 0.224018 0.135473 -0.092171 0.162122 0.065539 0.095874 0.085549 0.059655 0.098591 0.086838 0.070923 0.101472 0.089317 0.067290 0.091982 0.103201</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C N C C C C P Ir P C C C C C C C O O H H H C C H H H H C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="53">-0.054874 0.063528 0.023284 0.052465 -0.064424 0.009756 -0.220822 0.819308 -0.691441 0.811790 -0.169846 -0.078320 -0.055252 -0.043970 -0.063195 -0.042703 -0.061954 -0.359609 -0.228825 0.038447 0.036978 0.040248 -0.205497 -0.209746 0.065804 0.033976 0.069563 0.027315 -0.202331 -0.202357 0.027512 0.025819 0.025708 0.026423 0.025058 0.062030 0.046202 0.014997 0.026459 -0.057926 0.122852 0.033122 0.048758 0.045920 0.030983 0.044938 0.044031 0.034970 0.050930 0.048019 0.033294 0.049506 0.053099</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="53">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="53">C C N C C C C P Ir P C C C C C C C O O H H H C C H H H H C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="53">6.0506 5.9184 7.2447 5.9353 6.0559 5.9443 6.1309 14.9040 16.9343 14.9364 6.0487 6.1332 6.0601 6.0130 6.0395 6.0112 6.0730 8.5340 8.3996 0.9830 0.9851 0.9695 6.1561 6.1735 0.8761 0.9495 0.8321 0.9623 6.1593 6.1677 0.9897 0.9981 0.9954 0.9974 0.9891 1.0284 0.8664 0.7760 0.8645 1.0922 0.8379 0.9345 0.9041 0.9145 0.9403 0.9014 0.9132 0.9291 0.8985 0.9107 0.9327 0.9080 0.8968</array>
                     <array dataType="xsd:double" dictRef="o:za" size="53">6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 15.0000 17.0000 15.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 8.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="53">-0.0506 0.0816 -0.2447 0.0647 -0.0559 0.0557 -0.1309 0.0960 0.0657 0.0636 -0.0487 -0.1332 -0.0601 -0.0130 -0.0395 -0.0112 -0.0730 -0.5340 -0.3996 0.0170 0.0149 0.0305 -0.1561 -0.1735 0.1239 0.0505 0.1679 0.0377 -0.1593 -0.1677 0.0103 0.0019 0.0046 0.0026 0.0109 -0.0284 0.1336 0.2240 0.1355 -0.0922 0.1621 0.0655 0.0959 0.0855 0.0597 0.0986 0.0868 0.0709 0.1015 0.0893 0.0673 0.0920 0.1032</array>
                     <array dataType="xsd:double" dictRef="o:va" size="53">3.8971 4.0250 3.3121 4.0229 3.9026 3.8653 3.5101 4.1606 4.1278 4.1076 3.7084 3.7715 3.9189 3.8384 3.8329 3.8575 3.9185 1.9532 2.0768 0.9947 0.9946 0.9821 3.8852 3.8280 1.0537 0.9907 1.0886 0.9932 3.8845 3.8866 0.9807 0.9789 0.9804 0.9793 0.9773 0.9717 1.0279 1.0589 1.0186 1.0208 1.0449 0.9864 0.9915 0.9897 0.9854 1.0963 0.9908 0.9839 0.9898 1.0144 0.9855 0.9912 0.9892</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="53">3.8971 4.0250 3.3121 4.0229 3.9026 3.8653 3.5101 4.1606 4.1278 4.1076 3.7084 3.7715 3.9189 3.8384 3.8329 3.8575 3.9185 1.9532 2.0768 0.9947 0.9946 0.9821 3.8852 3.8280 1.0537 0.9907 1.0886 0.9932 3.8845 3.8866 0.9807 0.9789 0.9804 0.9793 0.9773 0.9717 1.0279 1.0589 1.0186 1.0208 1.0449 0.9864 0.9915 0.9897 0.9854 1.0963 0.9908 0.9839 0.9898 1.0144 0.9855 0.9912 0.9892</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="53">0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -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="62">1.3855 1.4245 0.9727 1.3392 1.0748 1.3545 0.3673 0.1061 1.4360 1.0336 1.3755 0.9716 0.9725 0.9640 0.6391 0.9138 0.6517 0.1749 1.0178 1.0394 0.6384 0.7413 0.3459 0.8001 0.2567 0.9505 1.0189 1.0343 0.8698 0.9202 1.3802 1.3782 1.4102 0.9744 1.3787 0.9837 1.3848 0.9857 1.4180 0.9820 0.9676 0.3853 0.4031 0.9860 0.1508 0.1065 0.9959 0.6499 0.2232 0.9481 0.9551 0.9585 0.9466 0.9036 0.9568 0.9482 0.9565 0.9562 0.9493 0.9545 0.9503 0.5281</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="62">0 1 0 5 0 19 1 2 1 6 2 3 2 8 2 11 3 4 3 10 4 5 4 20 5 21 6 7 6 26 6 27 7 8 7 9 7 22 7 23 8 9 8 11 8 35 8 39 8 40 9 10 9 28 9 29 10 24 10 25 11 12 11 16 12 13 12 30 13 14 13 31 14 15 14 32 15 16 15 33 16 34 17 26 17 37 17 38 17 45 18 24 18 36 18 37 18 40 22 41 22 42 22 43 23 44 23 45 23 46 28 50 28 51 28 52 29 47 29 48 29 49 35 40</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.079789722</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-1656.169892930654</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">34.03107 -32.89341 1.13766 -3.35309 4.23718 0.88409 12.47454 -13.36106 -0.88652</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.69169</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.29993</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">534.60</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1656.16989293</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.43130422</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.02501875</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">-1655.71073742</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02785129</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.43130422</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.45915551</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1655.71073742</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1655.70979321</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">0.04390596</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01667276</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02124541</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.08182413</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1655.70979321</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.08182413</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1655.79161734</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.37827559</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
