<?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">6.0.1</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">7s4p1d 4s 24s23p14d7f 7s4p1d</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">3s2p1d 2s 11s7p7d2f 3s2p1d</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="86">C H C C C H C C C H C C C H C C H C H C H C H C C C H C H C H C H C C H C H C H C H C C C H C H C H C H Ir N N N N H H C C C H H H C H H H C H H H C H H H C H H H C H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="86">1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 2 3 4 4 4 4 2 2 1 1 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 1 2 2 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
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                        x3="-1.534915"
                        y3="2.771118"
                        z3="-0.137921"/>
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                        x3="-0.52513"
                        y3="3.192529"
                        z3="-0.158724"/>
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                        id="a3"
                        x3="-2.642684"
                        y3="3.590976"
                        z3="-0.217992"/>
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                        id="a4"
                        x3="-3.945847"
                        y3="3.006387"
                        z3="-0.182078"/>
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                        id="a5"
                        x3="-4.012738"
                        y3="1.634976"
                        z3="-0.076513"/>
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                        id="a6"
                        x3="-4.980867"
                        y3="1.135726"
                        z3="-0.048464"/>
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                        id="a7"
                        x3="-2.84074"
                        y3="0.828537"
                        z3="-0.00132"/>
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                        id="a8"
                        x3="-2.849825"
                        y3="-0.590512"
                        z3="0.107807"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.024746"
                        y3="-1.388428"
                        z3="0.160651"/>
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                        id="a10"
                        x3="-4.993203"
                        y3="-0.886962"
                        z3="0.109678"/>
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                        id="a11"
                        x3="-3.971891"
                        y3="-2.763534"
                        z3="0.27654"/>
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                        id="a12"
                        x3="-2.681386"
                        y3="-3.357111"
                        z3="0.343682"/>
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                        id="a13"
                        x3="-1.563849"
                        y3="-2.542612"
                        z3="0.281222"/>
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                        id="a14"
                        x3="-0.558612"
                        y3="-2.972968"
                        z3="0.325153"/>
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                        id="a15"
                        x3="1.475088"
                        y3="1.482762"
                        z3="-0.117322"/>
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                        id="a16"
                        x3="2.180472"
                        y3="2.170595"
                        z3="0.884844"/>
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                        id="a17"
                        x3="1.971277"
                        y3="1.956858"
                        z3="1.938232"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.145492"
                        y3="3.127763"
                        z3="0.570334"/>
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                        id="a19"
                        x3="3.676825"
                        y3="3.648489"
                        z3="1.374555"/>
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                        id="a20"
                        x3="3.442344"
                        y3="3.429115"
                        z3="-0.76429"/>
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                        x3="4.199075"
                        y3="4.180814"
                        z3="-1.007598"/>
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                        y3="2.762605"
                        z3="-1.781304"/>
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                        z3="-2.824192"/>
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                        z3="-1.463177"/>
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                        z3="-4.262919"/>
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                        x3="0.493531"
                        y3="0.490771"
                        z3="-5.779925"/>
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                        z3="-4.138785"/>
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                        z3="-4.760674"/>
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                        z3="-0.659513"/>
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                        y3="-1.76528"
                        z3="-1.717803"/>
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                        id="a37"
                        x3="3.129033"
                        y3="-2.947315"
                        z3="-0.320996"/>
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                        id="a38"
                        x3="3.676009"
                        y3="-3.47266"
                        z3="-1.111614"/>
                  <atom elementType="C"
                        id="a39"
                        x3="3.388749"
                        y3="-3.251836"
                        z3="1.020614"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.13203"
                        y3="-4.010572"
                        z3="1.282799"/>
                  <atom elementType="C"
                        id="a41"
                        x3="2.693699"
                        y3="-2.57958"
                        z3="2.020464"/>
                  <atom elementType="H"
                        id="a42"
                        x3="2.898201"
                        y3="-2.817572"
                        z3="3.068779"/>
                  <atom elementType="C"
                        id="a43"
                        x3="1.741223"
                        y3="-1.608266"
                        z3="1.678118"/>
                  <atom elementType="C"
                        id="a44"
                        x3="0.965691"
                        y3="-0.853392"
                        z3="2.659014"/>
                  <atom elementType="C"
                        id="a45"
                        x3="1.061028"
                        y3="-0.978807"
                        z3="4.049621"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.763675"
                        y3="-1.694615"
                        z3="4.479308"/>
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                        id="a47"
                        x3="0.265643"
                        y3="-0.195119"
                        z3="4.873912"/>
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                        id="a48"
                        x3="0.338525"
                        y3="-0.289585"
                        z3="5.961006"/>
                  <atom elementType="C"
                        id="a49"
                        x3="-0.6251"
                        y3="0.71022"
                        z3="4.295162"/>
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                        id="a50"
                        x3="-1.272897"
                        y3="1.347372"
                        z3="4.901032"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-0.678952"
                        y3="0.792397"
                        z3="2.912413"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.354342"
                        y3="1.482723"
                        z3="2.403978"/>
                  <atom elementType="Ir"
                        id="a53"
                        x3="0.035515"
                        y3="0.104913"
                        z3="0.085854"/>
                  <atom elementType="N"
                        id="a54"
                        x3="-1.600374"
                        y3="1.438687"
                        z3="-0.024699"/>
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                        x3="-1.615957"
                        y3="-1.213422"
                        z3="0.159934"/>
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                        x3="0.144199"
                        y3="0.169762"
                        z3="-1.942963"/>
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                        z3="2.116844"/>
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                        x3="-2.498392"
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                        z3="-0.304514"/>
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                        y3="-4.433265"
                        z3="0.44031"/>
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                        id="a60"
                        x3="-5.17973"
                        y3="3.899672"
                        z3="-0.254511"/>
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                        id="a61"
                        x3="-4.714593"
                        y3="-3.267033"
                        z3="1.515721"/>
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                        id="a62"
                        x3="-4.13095"
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                        x3="-4.69621"
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               <bondArray>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a8 a55" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a86" order="S"/>
                  <bond atomRefs2="a11 a61" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
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                  <bond atomRefs2="a15 a16" order="S"/>
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                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
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                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
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                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a60 a74" order="S"/>
                  <bond atomRefs2="a60 a70" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a82" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a73" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
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                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
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                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
               </bondArray>
               <formula concise="C40H41IrN4">
                  <atomArray count="40 41 1 4" elementType="C H Ir N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">728.6718000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H25N2.2C11H8N.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-13H,1-6H3;2*1-6,8-9H;/q-2;2*-1;+4/rC40H41IrN4/c1-39(2,3)29-21-25-44-37(27-29)38-28-30(40(4,5)6)22-26-45(38)41(44,33-17-9-7-15-31(33)35-19-11-13-23-42(35)41)34-18-10-8-16-32(34)36-20-12-14-24-43(36)41/h7-29H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:62,66,82,70,74,78,12,3,13,1,9,5,11,4,8,7,61,60,55,54;18,20,16,28,30,22,15,26,32,24,25,56;37,39,35,47,49,41,34,45,51,43,44,57;53/E:(1,2,3)(4,5,6);;;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19-1,20-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12-1;/rA:86nC3HC3C3C3HC3C3C3HCC3C3HC3C3HC3HC3HC3HC3C3C3HC3HC3HC3HC3C3HC3HC3HC3HC3C3C3HC3HC3HC3HIrNNNNHHCCCHHHCHHHCHHHCHHHCHHHCHHHH/rB:s1;s1;s3;s4;s5;s5;s7;s8;s9;s9;s11;s12;s13;;s15;s16;s16;s18;s18;s20;s20;s22;s15s22;s24;s25;s26;s26;s28;s28;s30;s30;s32;;s34;s35;s35;s37;s37;s39;s39;s41;s34s41;s43;s44;s45;s45;s47;s47;s49;s49;s51;s15s34;s1s7s53;s8s13s53;s25s32s53;s44s51s53;s3;s12;s4;s11;s61;s62;s62;s62;s61;s66;s66;s66;s60;s70;s70;s70;s60;s74;s74;s74;s60;s78;s78;s78;s61;s82;s82;s82;s11;/rC:-1.5349,2.7711,-.1379;-.5251,3.1925,-.1587;-2.6427,3.591,-.218;-3.9458,3.0064,-.1821;-4.0127,1.635,-.0765;-4.9809,1.1357,-.0485;-2.8407,.8285,-.0013;-2.8498,-.5905,.1078;-4.0247,-1.3884,.1607;-4.9932,-.887,.1097;-3.9719,-2.7635,.2765;-2.6814,-3.3571,.3437;-1.5638,-2.5426,.2812;-.5586,-2.973,.3252;1.4751,1.4828,-.1173;2.1805,2.1706,.8848;1.9713,1.9569,1.9382;3.1455,3.1278,.5703;3.6768,3.6485,1.3746;3.4423,3.4291,-.7643;4.1991,4.1808,-1.0076;2.767,2.7626,-1.7813;3.0004,2.9979,-2.8242;1.7972,1.8003,-1.4632;1.0401,1.0521,-2.4632;1.1729,1.1749,-3.851;1.8938,1.883,-4.2629;.3915,.3984,-4.695;.4935,.4908,-5.7799;-.5231,-.4974,-4.1388;-1.1613,-1.1288,-4.7607;-.6135,-.5776,-2.7578;-1.3086,-1.261,-2.2669;1.4567,-1.2872,.3246;2.1811,-1.9813,-.6595;2.0009,-1.7653,-1.7178;3.129,-2.9473,-.321;3.676,-3.4727,-1.1116;3.3887,-3.2518,1.0206;4.132,-4.0106,1.2828;2.6937,-2.5796,2.0205;2.8982,-2.8176,3.0688;1.7412,-1.6083,1.6781;.9657,-.8534,2.659;1.061,-.9788,4.0496;1.7637,-1.6946,4.4793;.2656,-.1951,4.8739;.3385,-.2896,5.961;-.6251,.7102,4.2952;-1.2729,1.3474,4.901;-.679,.7924,2.9124;-1.3543,1.4827,2.404;.0355,.1049,.0859;-1.6004,1.4387,-.0247;-1.616,-1.2134,.1599;.1442,.1698,-1.943;.0923,.0381,2.1168;-2.4984,4.6696,-.3045;-2.5413,-4.4333,.4403;-5.1797,3.8997,-.2545;-4.7146,-3.267,1.5157;-4.131,-4.5811,2.0404;-4.6962,-4.9063,2.9312;-4.1966,-5.3869,1.2889;-3.0732,-4.4703,2.3359;-6.1911,-3.5,1.159;-6.2873,-4.254,.3575;-6.7451,-3.8659,2.0427;-6.6774,-2.5715,.8142;-5.1402,4.7102,-1.5601;-4.2376,5.3417,-1.6228;-5.1509,4.0402,-2.4383;-6.0219,5.3733,-1.6227;-6.4813,3.097,-.2209;-7.3429,3.7853,-.2739;-6.5537,2.4015,-1.075;-6.576,2.5118,.7102;-5.1687,4.8623,.9438;-6.0478,5.5308,.9046;-5.2043,4.3032,1.8959;-4.264,5.4943,.9525;-4.6181,-2.2137,2.6303;-5.0692,-1.2543,2.3244;-5.1488,-2.5652,3.5337;-3.5644,-2.0249,2.9025;-4.4066,-3.3625,-.51;/R:/0/N:62,66,82,70,74,78,20,39,18,37,28,47,30,49,22,41,16,35,26,45,12,3,32,51,13,1,9,5,11,4,24,43,15,34,25,44,8,7,61,60,53,56,57,55,54/E:(1,2,3)(4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(31,32)(33,34)(35,36)(42,43)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3</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">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">3681</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">Irppy2dtbbpy-2redH</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">385</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">779</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8682.5959807205 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">100</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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">300</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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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>
               <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">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">3681</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">Irppy2dtbbpy-2redH</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">UHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">385</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">779</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8721.1438244982 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">CNVKDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</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">24</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    (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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">1.000e-02</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-04</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">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</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">Pseudo random numbers</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Inactive MOs</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">canonical</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">Preconditioner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Diag</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Full preconditioner red. dimension</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">250</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</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>
                  </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">300</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">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <array dataType="xsd:string" dictRef="cc:keywords" size="10">PBE0 D4 DLU-X2C x2c-SV(P)all x2c/J Opt Freq UNO NormalPrint CPCM(acetonitrile)</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs=16 end</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%maxcore 1000</scalar>
                     </module>
                     <module cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="5">%basis newgto Ir "x2c-TZVPall" end</array>
                        <array dataType="xsd:string" dictRef="o:basisparameter" size="1">end</array>
                     </module>
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.534915"
                                 y3="2.771118"
                                 z3="-0.137921">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-0.52513"
                                 y3="3.192529"
                                 z3="-0.158724">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.642684"
                                 y3="3.590976"
                                 z3="-0.217992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.945847"
                                 y3="3.006387"
                                 z3="-0.182078">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.012738"
                                 y3="1.634976"
                                 z3="-0.076513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-4.980867"
                                 y3="1.135726"
                                 z3="-0.048464">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.84074"
                                 y3="0.828537"
                                 z3="-0.00132">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.849825"
                                 y3="-0.590512"
                                 z3="0.107807">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.024746"
                                 y3="-1.388428"
                                 z3="0.160651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-4.993203"
                                 y3="-0.886962"
                                 z3="0.109678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.971891"
                                 y3="-2.763534"
                                 z3="0.27654">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.681386"
                                 y3="-3.357111"
                                 z3="0.343682">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.563849"
                                 y3="-2.542612"
                                 z3="0.281222">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.558612"
                                 y3="-2.972968"
                                 z3="0.325153">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.475088"
                                 y3="1.482762"
                                 z3="-0.117322">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.180472"
                                 y3="2.170595"
                                 z3="0.884844">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.971277"
                                 y3="1.956858"
                                 z3="1.938232">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.145492"
                                 y3="3.127763"
                                 z3="0.570334">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.676825"
                                 y3="3.648489"
                                 z3="1.374555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.442344"
                                 y3="3.429115"
                                 z3="-0.76429">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.199075"
                                 y3="4.180814"
                                 z3="-1.007598">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.766971"
                                 y3="2.762605"
                                 z3="-1.781304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.000362"
                                 y3="2.997862"
                                 z3="-2.824192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.797169"
                                 y3="1.800294"
                                 z3="-1.463177">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.040062"
                                 y3="1.052109"
                                 z3="-2.4632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="1.172926"
                                 y3="1.174918"
                                 z3="-3.850977">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.893796"
                                 y3="1.883041"
                                 z3="-4.262919">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.391458"
                                 y3="0.398357"
                                 z3="-4.695013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.493531"
                                 y3="0.490771"
                                 z3="-5.779925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.523082"
                                 y3="-0.497411"
                                 z3="-4.138785">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.161306"
                                 y3="-1.128776"
                                 z3="-4.760674">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-0.613541"
                                 y3="-0.577595"
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                           <bond atomRefs2="a35 a37" order="S"/>
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                           <bond atomRefs2="a37 a38" order="S"/>
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                           <bond atomRefs2="a39 a40" order="S"/>
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                           <bond atomRefs2="a41 a42" order="S"/>
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                           <bond atomRefs2="a45 a46" order="S"/>
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                           <bond atomRefs2="a53 a57" order="S"/>
                           <bond atomRefs2="a53 a54" order="S"/>
                           <bond atomRefs2="a53 a55" order="S"/>
                           <bond atomRefs2="a60 a74" order="S"/>
                           <bond atomRefs2="a60 a70" order="S"/>
                           <bond atomRefs2="a60 a78" order="S"/>
                           <bond atomRefs2="a61 a66" order="S"/>
                           <bond atomRefs2="a61 a82" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a62 a65" order="S"/>
                           <bond atomRefs2="a62 a64" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a66 a68" order="S"/>
                           <bond atomRefs2="a66 a69" order="S"/>
                           <bond atomRefs2="a66 a67" order="S"/>
                           <bond atomRefs2="a70 a72" order="S"/>
                           <bond atomRefs2="a70 a71" order="S"/>
                           <bond atomRefs2="a70 a73" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a74 a76" order="S"/>
                           <bond atomRefs2="a74 a77" order="S"/>
                           <bond atomRefs2="a78 a81" order="S"/>
                           <bond atomRefs2="a78 a80" order="S"/>
                           <bond atomRefs2="a78 a79" order="S"/>
                           <bond atomRefs2="a82 a85" order="S"/>
                           <bond atomRefs2="a82 a84" order="S"/>
                           <bond atomRefs2="a82 a83" order="S"/>
                        </bondArray>
                        <formula concise="C40H41IrN4">
                           <atomArray count="40 41 1 4" elementType="C H Ir N"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">728.6718000000002</scalar>
                        </property>
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                              y3="0.099024"
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                        <bond atomRefs2="a39 a40" order="S"/>
                        <bond atomRefs2="a41 a43" order="S"/>
                        <bond atomRefs2="a41 a42" order="S"/>
                        <bond atomRefs2="a43 a44" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
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                        <bond atomRefs2="a45 a46" order="S"/>
                        <bond atomRefs2="a45 a47" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a49 a51" order="S"/>
                        <bond atomRefs2="a49 a50" order="S"/>
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                        <bond atomRefs2="a51 a57" order="S"/>
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                        <bond atomRefs2="a53 a57" order="S"/>
                        <bond atomRefs2="a53 a55" order="S"/>
                        <bond atomRefs2="a53 a54" order="S"/>
                        <bond atomRefs2="a60 a70" order="S"/>
                        <bond atomRefs2="a60 a74" order="S"/>
                        <bond atomRefs2="a60 a78" order="S"/>
                        <bond atomRefs2="a61 a62" order="S"/>
                        <bond atomRefs2="a61 a66" order="S"/>
                        <bond atomRefs2="a61 a82" order="S"/>
                        <bond atomRefs2="a62 a63" order="S"/>
                        <bond atomRefs2="a62 a65" order="S"/>
                        <bond atomRefs2="a62 a64" order="S"/>
                        <bond atomRefs2="a66 a68" order="S"/>
                        <bond atomRefs2="a66 a69" order="S"/>
                        <bond atomRefs2="a66 a67" order="S"/>
                        <bond atomRefs2="a70 a72" order="S"/>
                        <bond atomRefs2="a70 a71" order="S"/>
                        <bond atomRefs2="a70 a73" order="S"/>
                        <bond atomRefs2="a74 a75" order="S"/>
                        <bond atomRefs2="a74 a76" order="S"/>
                        <bond atomRefs2="a74 a77" order="S"/>
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                        <bond atomRefs2="a78 a80" order="S"/>
                        <bond atomRefs2="a78 a79" order="S"/>
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                        <bond atomRefs2="a82 a83" order="S"/>
                        <bond atomRefs2="a82 a85" order="S"/>
                     </bondArray>
                     <formula concise="C40H41IrN4">
                        <atomArray count="40 41 1 4" elementType="C H Ir N"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">728.6718000000002</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1/C18H25N2.2C11H8N.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-13H,1-6H3;2*1-6,8-9H;/q-2;2*-1;+4/rC40H41IrN4/c1-39(2,3)29-21-25-44-37(27-29)38-28-30(40(4,5)6)22-26-45(38)41(44,33-17-9-7-15-31(33)35-19-11-13-23-42(35)41)34-18-10-8-16-32(34)36-20-12-14-24-43(36)41/h7-29H,1-6H3">
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                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.371694178764</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.397904251909</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.405701757874</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.408396807041</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.409437377886</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.409865347610</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.410161214182</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.410408936015</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.410602546763</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.410870620817</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.411124608570</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.411187028778</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.411214017106</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.411241715206</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.411247570213</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.411253313319</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.411257378444</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.411257964399</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="86">C H C C C H C C C H C C C H C C H C H C H C H C C C H C H C H C H C C H C H C H C H C C C H C H C H C H Ir N N N N H H C C C H H H C H H H C H H H C H H H C H H H C H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="86">-0.008771 0.170841 -0.114523 0.024034 -0.108548 0.156083 0.067106 0.031416 -0.045292 0.158792 -0.148322 -0.074696 -0.044319 0.164994 0.048084 -0.116940 0.147472 -0.120069 0.136799 -0.156556 0.136872 -0.112979 0.139696 -0.042256 0.082760 -0.119687 0.155989 -0.079014 0.154587 -0.135996 0.157104 -0.001740 0.172332 0.049837 -0.117105 0.147316 -0.120220 0.136693 -0.156797 0.136766 -0.113176 0.139623 -0.042363 0.083121 -0.119695 0.156039 -0.078870 0.154643 -0.136030 0.157130 -0.001904 0.172052 -1.248699 0.091574 0.090567 0.131843 0.131871 0.157919 0.164381 -0.099972 -0.088559 -0.326322 0.129673 0.128916 0.130691 -0.323631 0.124816 0.126853 0.125615 -0.317406 0.125591 0.126827 0.129553 -0.327299 0.131726 0.127374 0.127278 -0.317133 0.129549 0.126723 0.125572 -0.324447 0.127476 0.129209 0.126371 0.183188</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="86">0.013104 -0.000455 -0.035363 0.014160 -0.033558 0.000952 0.029240 -0.117039 0.339582 -0.010835 0.001129 0.358266 -0.093302 0.003205 -0.003878 0.001421 -0.000144 -0.000389 0.000040 0.000315 -0.000010 -0.000310 0.000096 0.001513 -0.000239 0.000002 -0.000016 -0.000075 -0.000005 -0.000077 0.000141 0.000752 -0.000336 -0.000538 -0.000341 -0.000002 -0.000081 -0.000001 -0.000415 0.000014 -0.000066 -0.000001 -0.000300 -0.000390 0.000136 -0.000008 -0.000199 0.000009 0.000197 0.000003 -0.000254 0.000003 0.067014 -0.030310 0.345611 0.001205 0.001942 0.001131 -0.011432 -0.000319 0.075527 0.005138 0.000654 0.000249 0.000651 0.000213 0.000502 0.001042 0.000323 0.000443 -0.000035 0.000006 0.000093 -0.000020 -0.000006 -0.000013 -0.000012 0.000457 0.000103 0.000007 -0.000039 0.006257 0.000488 -0.000071 0.000107 0.067439</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="86">C H C C C H C C C H C C C H C C H C H C H C H C C C H C H C H C H C C H C H C H C H C C C H C H C H C H Ir N N N N H H C C C H H H C H H H C H H H C H H H C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="86">5.9683 0.7762 6.1487 5.8154 6.2484 0.8529 5.7871 5.8566 6.1974 0.8354 5.8268 6.1865 5.9865 0.7863 5.8347 6.2128 0.8626 6.0868 0.8888 6.1140 0.8883 6.1903 0.8888 5.9856 5.8267 6.1698 0.8642 6.0301 0.8561 6.1125 0.8595 5.9775 0.7633 5.8295 6.2142 0.8630 6.0864 0.8890 6.1143 0.8885 6.1905 0.8890 5.9865 5.8276 6.1698 0.8641 6.0307 0.8560 6.1111 0.8598 5.9778 0.7629 77.3304 7.2947 7.2814 7.2755 7.2758 0.8536 0.8453 6.3342 6.4508 6.2823 0.8594 0.8525 0.8442 6.2770 0.8653 0.8636 0.8582 6.2942 0.8559 0.8619 0.8588 6.2732 0.8578 0.8582 0.8575 6.2926 0.8585 0.8623 0.8565 6.2586 0.8548 0.8594 0.8574 0.8425</array>
                     <array dataType="xsd:double" dictRef="o:za" size="86">6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 77.0000 7.0000 7.0000 7.0000 7.0000 1.0000 1.0000 6.0000 6.0000 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 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="86">0.0317 0.2238 -0.1487 0.1846 -0.2484 0.1471 0.2129 0.1434 -0.1974 0.1646 0.1732 -0.1865 0.0135 0.2137 0.1653 -0.2128 0.1374 -0.0868 0.1112 -0.1140 0.1117 -0.1903 0.1112 0.0144 0.1733 -0.1698 0.1358 -0.0301 0.1439 -0.1125 0.1405 0.0225 0.2367 0.1705 -0.2142 0.1370 -0.0864 0.1110 -0.1143 0.1115 -0.1905 0.1110 0.0135 0.1724 -0.1698 0.1359 -0.0307 0.1440 -0.1111 0.1402 0.0222 0.2371 -0.3304 -0.2947 -0.2814 -0.2755 -0.2758 0.1464 0.1547 -0.3342 -0.4508 -0.2823 0.1406 0.1475 0.1558 -0.2770 0.1347 0.1364 0.1418 -0.2942 0.1441 0.1381 0.1412 -0.2732 0.1422 0.1418 0.1425 -0.2926 0.1415 0.1377 0.1435 -0.2586 0.1452 0.1406 0.1426 0.1575</array>
                     <array dataType="xsd:double" dictRef="o:va" size="86">3.9040 0.9224 3.8318 3.7112 3.8898 0.9790 3.8297 3.9403 3.9529 0.9613 3.6069 3.9619 3.9129 0.9265 3.7885 3.8592 0.9394 3.7402 0.9500 3.7879 0.9501 3.7896 0.9549 3.8396 3.8675 3.8602 0.9556 3.8066 0.9473 3.8232 0.9517 3.8841 0.9103 3.7886 3.8593 0.9396 3.7395 0.9500 3.7881 0.9501 3.7888 0.9550 3.8403 3.8693 3.8599 0.9556 3.8054 0.9473 3.8243 0.9517 3.8867 0.9092 5.3643 3.2975 3.2960 3.3875 3.3884 0.9611 0.9635 4.1696 4.2467 3.8768 0.9546 0.9437 0.9475 3.8241 0.9572 0.9554 0.9542 3.8236 0.9556 0.9515 0.9554 3.8933 0.9537 0.9484 0.9482 3.8229 0.9551 0.9516 0.9557 3.8222 0.9524 0.9538 0.9565 0.9443</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="86">3.9038 0.9224 3.8304 3.7109 3.8885 0.9789 3.8284 3.9199 3.8201 0.9608 3.6022 3.8146 3.8979 0.9264 3.7884 3.8592 0.9394 3.7402 0.9500 3.7879 0.9501 3.7896 0.9549 3.8396 3.8675 3.8602 0.9556 3.8066 0.9473 3.8232 0.9517 3.8841 0.9103 3.7886 3.8593 0.9396 3.7395 0.9500 3.7881 0.9501 3.7888 0.9550 3.8403 3.8693 3.8599 0.9556 3.8054 0.9473 3.8243 0.9517 3.8867 0.9092 5.3576 3.2966 3.1777 3.3875 3.3884 0.9611 0.9630 4.1696 4.2415 3.8767 0.9546 0.9437 0.9475 3.8241 0.9572 0.9554 0.9542 3.8236 0.9556 0.9515 0.9554 3.8933 0.9537 0.9484 0.9482 3.8229 0.9551 0.9516 0.9557 3.8221 0.9524 0.9538 0.9565 0.9381</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="86">0.0002 0.0000 0.0014 0.0003 0.0012 0.0000 0.0013 0.0203 0.1329 0.0005 0.0047 0.1473 0.0149 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 0.0009 0.1183 0.0000 0.0000 0.0000 0.0006 0.0000 0.0052 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0062</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="98">0.8690 1.4468 0.1118 1.3410 1.3057 0.9427 1.4557 0.9231 0.8985 1.3682 1.0621 1.2799 1.5810 1.1711 0.9093 1.0114 1.0689 0.8770 0.7851 1.5317 0.9182 0.8725 0.1131 1.2801 1.3788 1.3444 0.9256 0.9148 1.3506 0.9627 1.3417 0.9627 1.3918 0.9505 1.3501 1.0506 1.4171 1.2678 0.9316 1.4053 0.9522 1.3508 0.9529 1.4239 0.8600 0.1256 1.3482 1.3787 1.3452 0.9265 0.9150 1.3505 0.9627 1.3416 0.9627 1.3917 0.9506 1.3495 1.0513 1.4167 1.2694 0.9316 1.4054 0.9522 1.3494 0.9530 1.4265 0.8581 0.1230 1.3504 0.4831 0.5185 0.6361 0.6329 1.0427 1.1121 1.0420 1.0978 1.0419 1.0615 0.9347 0.9294 0.9196 0.9430 0.9457 0.9434 0.9413 0.9476 0.9459 0.9397 0.9301 0.9286 0.9458 0.9473 0.9418 0.9175 0.9418 0.9386</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="98">0 1 0 2 0 52 0 53 2 3 2 57 3 4 3 59 4 5 4 6 6 7 6 53 7 8 7 54 8 9 8 10 10 11 10 60 10 85 11 12 11 58 12 13 12 52 12 54 14 15 14 23 14 52 15 16 15 17 17 18 17 19 19 20 19 21 21 22 21 23 23 24 24 25 24 55 25 26 25 27 27 28 27 29 29 30 29 31 31 32 31 52 31 55 33 34 33 42 33 52 34 35 34 36 36 37 36 38 38 39 38 40 40 41 40 42 42 43 43 44 43 56 44 45 44 46 46 47 46 48 48 49 48 50 50 51 50 52 50 56 52 53 52 54 52 55 52 56 59 69 59 73 59 77 60 61 60 65 60 81 61 62 61 63 61 64 65 66 65 67 65 68 69 70 69 71 69 72 73 74 73 75 73 76 77 78 77 79 77 80 81 82 81 83 81 84</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="86">C H C C C H C C C H C C C H C C H C H C H C H C C C H C H C H C H C C H C H C H C H C C C H C H C H C H Ir N N N N H H C C C H H H C H H H C H H H C H H H C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="86">0.031740 0.223793 -0.148673 0.184642 -0.248359 0.147052 0.212905 0.143413 -0.197379 0.164600 0.173224 -0.186536 0.013461 0.213714 0.165304 -0.212788 0.137448 -0.086845 0.111219 -0.113950 0.111689 -0.190273 0.111164 0.014384 0.173310 -0.169813 0.135838 -0.030052 0.143873 -0.112515 0.140465 0.022547 0.236716 0.170469 -0.214157 0.136964 -0.086354 0.111024 -0.114350 0.111508 -0.190489 0.111007 0.013488 0.172387 -0.169830 0.135921 -0.030663 0.144015 -0.111115 0.140224 0.022177 0.237058 -0.330427 -0.294656 -0.281449 -0.275499 -0.275830 0.146413 0.154666 -0.334218 -0.450841 -0.282291 0.140628 0.147452 0.155776 -0.276975 0.134709 0.136403 0.141783 -0.294205 0.144111 0.138060 0.141205 -0.273211 0.142193 0.141843 0.142494 -0.292631 0.141525 0.137736 0.143471 -0.258636 0.145195 0.140558 0.142579 0.157467</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="86">0.021436 -0.000808 -0.047515 0.026994 -0.047550 0.002484 0.053238 -0.213430 0.461410 -0.022582 -0.108812 0.481883 -0.177314 0.005600 -0.009791 0.002170 -0.000177 -0.000568 0.000057 0.000453 -0.000019 -0.000523 0.000137 0.002523 -0.000221 0.000058 -0.000018 -0.000101 -0.000003 -0.000321 0.000150 0.000718 -0.001273 -0.000146 -0.000500 0.000017 -0.000011 0.000001 -0.000508 0.000030 -0.000000 -0.000002 -0.000569 -0.000340 0.000201 -0.000014 -0.000268 0.000017 0.000298 0.000002 -0.000335 -0.000143 0.071095 -0.035729 0.400415 0.000946 0.000695 0.002360 -0.023279 -0.001725 0.070760 0.000994 0.000474 0.000789 -0.000177 0.000963 0.000316 0.001088 0.000460 0.000318 -0.000020 0.000011 0.000144 0.000093 -0.000003 -0.000013 -0.000018 0.000318 0.000158 0.000013 -0.000017 0.006358 -0.001109 -0.000420 -0.000164 0.077894</array>
                  </module>
               </module>
               <module cmlx:templateRef="natural">
                  <array dataType="xsd:double" dictRef="cc:occup" size="212">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99999 1.99999 1.99998 1.99997 1.99996 1.99996 1.99994 1.99993 1.99991 1.99990 1.99988 1.99982 1.99979 1.99978 1.99974 1.99972 1.99951 1.99425 1.97738 1.00000 0.02262 0.00575 0.00049 0.00028 0.00026 0.00022 0.00021 0.00018 0.00012 0.00010 0.00009 0.00007 0.00006 0.00004 0.00004 0.00003 0.00002 0.00001 0.00001</array>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="204">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 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 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 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 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 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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"
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                        z3="2.832242"/>
                  <atom elementType="H"
                        id="a86"
                        x3="-4.770568"
                        y3="-3.336937"
                        z3="-0.058665"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a54" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a58" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a60" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a54" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a55" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a11 a61" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a86" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a59" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a55" order="S"/>
                  <bond atomRefs2="a15 a53" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a56" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a56" order="S"/>
                  <bond atomRefs2="a34 a53" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a35 a37" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a41 a43" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a44 a57" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a49 a51" order="S"/>
                  <bond atomRefs2="a49 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a57" order="S"/>
                  <bond atomRefs2="a53 a56" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a53 a55" order="S"/>
                  <bond atomRefs2="a53 a54" order="S"/>
                  <bond atomRefs2="a60 a70" order="S"/>
                  <bond atomRefs2="a60 a74" order="S"/>
                  <bond atomRefs2="a60 a78" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a66" order="S"/>
                  <bond atomRefs2="a61 a82" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a66 a69" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a73" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a74 a76" order="S"/>
                  <bond atomRefs2="a74 a77" order="S"/>
                  <bond atomRefs2="a78 a81" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
               </bondArray>
               <formula concise="C40H41IrN4">
                  <atomArray count="40 41 1 4" elementType="C H Ir N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">728.6718000000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C18H25N2.2C11H8N.Ir/c1-17(2,3)13-7-9-19-15(11-13)16-12-14(8-10-20-16)18(4,5)6;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h7-13H,1-6H3;2*1-6,8-9H;/q-2;2*-1;+4/rC40H41IrN4/c1-39(2,3)29-21-25-44-37(27-29)38-28-30(40(4,5)6)22-26-45(38)41(44,33-17-9-7-15-31(33)35-19-11-13-23-42(35)41)34-18-10-8-16-32(34)36-20-12-14-24-43(36)41/h7-29H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:62,66,82,70,74,78,12,3,13,1,9,5,11,4,8,7,61,60,55,54;18,20,16,28,30,22,15,26,32,24,25,56;37,39,35,47,49,41,34,45,51,43,44,57;53/E:(1,2,3)(4,5,6);;;/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,19-1,20-1;2*1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12-1;/rA:86nC3HC3C3C3HC3C3C3HCC3C3HC3C3HC3HC3HC3HC3C3C3HC3HC3HC3HC3C3HC3HC3HC3HC3C3C3HC3HC3HC3HIrNNNNHHCCCHHHCHHHCHHHCHHHCHHHCHHHH/rB:s1;s1;s3;s4;s5;s5;s7;s8;s9;s9;s11;s12;s13;;s15;s16;s16;s18;s18;s20;s20;s22;s15s22;s24;s25;s26;s26;s28;s28;s30;s30;s32;;s34;s35;s35;s37;s37;s39;s39;s41;s34s41;s43;s44;s45;s45;s47;s47;s49;s49;s51;s15s34;s1s7s53;s8s13s53;s25s32s53;s44s51s53;s3;s12;s4;s11;s61;s62;s62;s62;s61;s66;s66;s66;s60;s70;s70;s70;s60;s74;s74;s74;s60;s78;s78;s78;s61;s82;s82;s82;s11;/rC:-1.6366,2.7455,-.3448;-.6302,3.171,-.3611;-2.7589,3.545,-.4705;-4.0387,2.9694,-.4424;-4.0945,1.584,-.2892;-5.0545,1.0706,-.2722;-2.9263,.8316,-.166;-2.9175,-.6356,.0031;-4.0379,-1.3726,.2645;-5.0047,-.8723,.3322;-3.9838,-2.8306,.539;-2.6542,-3.3835,.1736;-1.5883,-2.5719,-.0792;-.5945,-2.9815,-.276;1.3948,1.4886,-.0105;2.0014,2.0997,1.0971;1.7008,1.814,2.1099;2.9886,3.0728,.9364;3.4441,3.5342,1.8191;3.4031,3.4633,-.3417;4.1771,4.2265,-.4637;2.8239,2.8721,-1.4594;3.1492,3.1775,-2.4582;1.8317,1.8944,-1.2972;1.166,1.2233,-2.4107;1.4217,1.4421,-3.7684;2.1769,2.1718,-4.0646;.7175,.7314,-4.7302;.9159,.8982,-5.7925;-.2437,-.1947,-4.3227;-.8238,-.777,-5.0415;-.4579,-.3704,-2.965;-1.1973,-1.0818,-2.5923;1.3558,-1.303,.2019;2.1495,-1.9112,-.7821;2.0571,-1.6002,-1.8272;3.0615,-2.9161,-.4558;3.6681,-3.3742,-1.2442;3.2084,-3.3429,.8685;3.9236,-4.1315,1.1198;2.4384,-2.7553,1.8665;2.5553,-3.0887,2.9017;1.5233,-1.7447,1.5387;.6782,-1.0689,2.5194;.6558,-1.3252,3.8944;1.3044,-2.0979,4.3096;-.1867,-.5962,4.7222;-.2067,-.7939,5.7975;-1.0008,.3904,4.1648;-1.6759,.9936,4.7751;-.9426,.5978,2.7959;-1.558,1.3575,2.3112;-.053,.099,-.0315;-1.7137,1.418,-.1901;-1.6745,-1.2165,-.0987;.2257,.3142,-2.0369;-.134,-.1115,1.9966;-2.6196,4.6215,-.5897;-2.507,-4.4656,.1497;-5.2835,3.839,-.5684;-4.3796,-3.16,2.0459;-4.3773,-4.6777,2.2375;-4.7436,-4.9223,3.25;-5.0405,-5.1747,1.5069;-3.3668,-5.1088,2.1385;-5.7883,-2.6292,2.3189;-6.5142,-3.0271,1.5872;-6.1141,-2.9432,3.3262;-5.8332,-1.5274,2.2875;-5.2178,4.6162,-1.8929;-4.3313,5.271,-1.9426;-5.1867,3.9258,-2.7541;-6.1139,5.2533,-1.9942;-6.569,3.0104,-.547;-7.4385,3.683,-.6424;-6.6068,2.2926,-1.3845;-6.6811,2.4513,.398;-5.309,4.8247,.6112;-6.2033,5.4686,.5397;-5.3485,4.2856,1.5741;-4.4205,5.479,.6181;-3.3811,-2.51,3.0046;-3.3729,-1.4108,2.8992;-3.6535,-2.7462,4.0485;-2.3542,-2.8784,2.8322;-4.7706,-3.3369,-.0587;/R:/0/N:62,66,82,70,74,78,20,39,18,37,28,47,30,49,22,41,16,35,26,45,12,3,32,51,13,1,9,5,11,4,24,43,15,34,25,44,8,7,61,60,53,56,57,55,54/E:(1,2,3)(4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(23,24)(31,32)(33,34)(35,36)(42,43)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6780</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4914.9256</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2255.3907</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-19597.23307627491886</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8682.59598072049084</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-28279.75780951089109</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-44120.50502190468251</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">15840.74721239378960</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.07101527898124</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-46924.31542702375737</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">27327.08235074883851</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">1.71713594685083</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">193.000045530291</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">192.000038649472</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">385.000084179763</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-446.669161385641</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-15.081808413957</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-461.750969799598</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.810767</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.060767</scalar>
               </module>
               <module cmlx:templateRef="quasirestrictedmo" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="missingID">
                     <scalar dataType="xsd:string" dictRef="cc:dummy">QR-MO GENERATION</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">Dim     =  779</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">Mult    =    2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">NEl     =  385</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(DOMO) =  192</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(SOMO) =    1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:dummy">N(VMO)  =  586</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.138617904</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6820</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4936.0265</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2269.1630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.6s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.802512</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.052512</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.138032770</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6823</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4942.2517</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2270.2220</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.2s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.796266</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.046266</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.138010670</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6812</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4947.3702</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2267.8114</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.795816</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.045816</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.138204749</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6815</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4950.3393</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2267.9850</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.796518</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.046518</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.138344290</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6798</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4947.5046</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2266.4120</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.3s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797088</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047088</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.138452496</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6790</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4944.5310</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2265.2937</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797448</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047448</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.138635118</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6787</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4942.9000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2264.3154</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797568</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047568</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.138792057</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6793</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4942.9731</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2263.6920</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797546</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047546</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.138969455</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6793</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4946.6061</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2264.7340</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797393</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047393</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.139408590</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4944.0632</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2253.1177</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.9s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797254</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047254</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.140105798</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6783</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4937.2340</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2242.9433</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.7s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.7s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797220</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047220</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.140408199</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6788</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4941.8004</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2254.6776</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797349</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047349</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.140047318</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6782</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4939.9559</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2250.3174</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  4.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797224</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047224</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.140189300</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6787</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4939.0245</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2248.6079</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.5s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797154</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047154</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.140229725</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6791</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4939.1006</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2248.6896</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  4.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.5s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797087</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047087</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.140224214</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6793</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4939.5684</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2249.5315</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.9s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.1s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797032</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047032</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.140199453</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6795</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4939.7300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2249.7721</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  3.8s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.8s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797029</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047029</scalar>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.140190886</scalar>
               </module>
               <module cmlx:templateRef="cpcm" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="technical">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">36.7630</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3442</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Rsolv</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.3000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Surface type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GAUSSIAN VDW</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Discretization scheme</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Constant charge density</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for non-H atoms</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.0000 (charges/Ang^2)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Epsilon function type</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">CPCM</scalar>
                     </list>
                  </list>
                  <list cmlx:templateRef="radii">
                     <array dataType="xsd:string" dictRef="cc:elementType" size="4">C H Ir N</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="4"
                            units="nonsi:angstrom">2.0400 1.3200 2.4000 1.8600</array>
                     <scalar dataType="xsd:string" dictRef="o:radiusscheme">Element-dependent radii</scalar>
                  </list>
                  <list cmlx:templateRef="parameters" dictRef="parameters">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Solvent:</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">ACETONITRILE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.1s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6797</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4939.8378</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2249.7883</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  1.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  4.2s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.4s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.797030</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:sideal">0.5</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2ideal">0.750000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:s2deviation">0.047030</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="204">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="204">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 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 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 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 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 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="204"
                            units="nonsi:electronvolt">-76049.4524 -13337.7773 -11629.3563 -11629.3494 -11629.3432 -3135.3614 -2631.4057 -2631.3984 -2631.3765 -2055.2928 -2055.2820 -2055.2746 -2055.2691 -2055.2604 -676.2178 -509.4203 -509.3903 -509.3119 -393.7285 -393.7219 -393.5923 -393.5436 -298.3564 -298.3161 -298.2683 -298.2384 -298.1971 -280.7013 -280.4609 -280.4477 -280.4293 -280.2032 -280.1899 -280.1889 -279.8828 -279.8203 -279.6103 -279.4891 -279.4760 -279.4477 -279.4070 -279.3882 -279.3765 -279.3406 -279.2604 -279.2519 -279.2474 -279.2187 -279.2074 -278.8935 -278.8918 -278.8066 -278.8035 -278.7169 -278.7088 -278.6694 -278.6295 -278.5706 -278.5681 -278.4669 -278.4614 -278.2702 -278.2639 -278.2080 -278.1828 -278.1723 -278.1501 -100.9251 -65.6742 -65.6414 -65.6109 -65.5753 -65.5079 -65.4947 -65.4111 -57.2332 -57.0802 -56.8306 -27.8557 -27.5188 -27.4321 -27.0361 -23.9687 -23.9367 -23.9078 -23.8198 -23.0388 -22.9672 -22.9344 -22.3646 -22.3553 -22.1343 -21.8942 -21.3785 -20.7018 -20.6432 -20.5334 -20.4876 -19.4454 -19.1528 -19.1406 -19.1241 -18.9229 -18.6933 -18.5563 -18.5455 -18.2812 -18.1399 -18.0027 -17.6065 -16.7530 -16.7291 -16.5908 -16.4723 -16.2686 -15.5949 -15.2746 -15.2346 -15.1285 -14.7804 -14.6091 -14.4235 -14.4150 -14.1416 -14.0920 -13.9191 -13.8917 -13.6616 -13.5151 -13.3294 -13.2438 -13.1066 -13.0436 -13.0055 -12.8867 -12.8087 -12.7613 -12.7291 -12.5651 -12.5321 -12.5205 -12.3775 -12.2937 -12.2552 -12.1217 -12.0736 -12.0309 -12.0031 -11.8781 -11.5642 -11.4866 -11.2609 -11.0941 -11.0642 -10.9703 -10.9298 -10.8636 -10.8485 -10.6976 -10.6397 -10.5397 -10.5156 -10.4882 -10.4746 -10.3155 -10.3009 -10.2136 -9.8713 -9.7570 -9.7063 -9.6455 -9.5705 -9.4599 -9.3976 -9.3494 -9.3171 -9.2684 -9.1917 -9.0302 -8.7306 -8.6748 -8.5752 -8.4427 -8.2545 -8.0898 -7.7368 -7.3552 -7.1172 -7.0052 -6.8284 -6.7036 -6.0784 -6.0456 -2.0698 -1.7901 -1.7050 -1.3394 -1.0927 -1.0402 -0.0996 0.0403 0.1424 0.6414 0.7416</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="203">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="203">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 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 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 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 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 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 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="203"
                            units="nonsi:electronvolt">-76049.4527 -13337.7669 -11629.3493 -11629.3404 -11629.3313 -3135.3574 -2631.3997 -2631.3940 -2631.3730 -2055.2776 -2055.2733 -2055.2665 -2055.2624 -2055.2553 -676.2059 -509.4061 -509.3773 -509.3045 -393.7254 -393.7215 -393.5565 -393.3314 -298.3505 -298.3025 -298.2324 -298.2284 -298.1872 -280.6876 -280.5044 -280.4616 -280.4478 -280.2040 -280.1887 -280.1846 -279.9591 -279.8151 -279.4896 -279.4761 -279.4516 -279.4297 -279.3902 -279.3768 -279.3513 -279.2601 -279.2572 -279.2518 -279.2183 -279.2177 -279.2074 -278.8922 -278.8911 -278.8066 -278.8036 -278.7170 -278.7091 -278.6704 -278.6340 -278.5708 -278.5680 -278.4671 -278.4603 -278.2700 -278.2637 -278.2080 -278.1839 -278.1732 -278.1503 -100.8414 -65.6591 -65.6188 -65.5992 -65.5644 -65.4958 -65.4751 -65.3879 -57.0977 -56.9603 -56.7538 -27.7848 -27.5122 -27.4295 -26.7835 -23.9603 -23.9368 -23.9070 -23.6474 -23.0372 -22.9662 -22.8887 -22.3651 -22.3540 -22.1245 -21.6995 -21.2699 -20.7016 -20.6429 -20.5329 -20.4866 -19.4081 -19.1424 -19.1236 -19.1176 -18.8542 -18.6294 -18.5541 -18.5419 -18.2790 -18.1392 -17.9217 -17.5158 -16.7515 -16.7258 -16.5885 -16.4712 -16.2450 -15.5848 -15.2338 -15.1830 -15.0919 -14.7358 -14.5765 -14.4226 -14.4091 -14.1394 -14.0854 -13.8503 -13.7884 -13.5229 -13.5084 -13.2451 -13.1953 -13.0840 -13.0238 -12.9594 -12.8739 -12.7771 -12.7293 -12.7074 -12.5484 -12.5306 -12.5167 -12.3703 -12.2567 -12.2169 -12.1153 -12.0364 -12.0006 -11.9868 -11.8760 -11.4816 -11.2826 -11.1830 -11.0848 -10.9844 -10.9607 -10.8952 -10.8513 -10.8351 -10.6945 -10.6112 -10.5163 -10.5056 -10.4794 -10.4490 -10.3153 -10.2339 -10.1942 -9.8620 -9.7440 -9.6785 -9.5675 -9.4820 -9.4386 -9.3521 -9.3109 -9.2959 -9.2490 -9.1511 -8.8489 -8.7339 -8.6535 -8.5885 -8.4327 -8.2249 -8.0361 -7.3527 -7.1550 -7.0285 -6.8951 -6.7784 -6.6763 -6.0262 -3.4593 -1.8025 -1.7347 -1.6962 -1.3361 -1.0907 -1.0288 0.0127 0.0822 0.2388 0.6465</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">DOWN</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomicchargesspin">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="86">C H C C C H C C C H C C C H C C H C H C H C H C C C H C H C H C H C C H C H C H C H C C C H C H C H C H Ir N N N N H H C C C H H H C H H H C H H H C H H H C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="86">0.028514 0.222206 -0.162644 0.189708 -0.253102 0.144603 0.204781 0.181598 -0.208082 0.159209 -0.013014 -0.106807 0.021172 0.222330 0.159774 -0.213477 0.139408 -0.085565 0.111268 -0.112459 0.111873 -0.190999 0.111531 0.014706 0.173436 -0.169182 0.136357 -0.028593 0.144130 -0.110049 0.140919 0.017684 0.242161 0.168954 -0.211065 0.137020 -0.085102 0.111545 -0.113087 0.111977 -0.190652 0.111395 0.015986 0.176700 -0.170997 0.136192 -0.029683 0.144525 -0.108040 0.140327 0.022883 0.236696 -0.310222 -0.277330 -0.289503 -0.278915 -0.272723 0.143949 0.148507 -0.335355 -0.334141 -0.280955 0.139158 0.134271 0.142105 -0.283581 0.134909 0.139406 0.142680 -0.293608 0.144630 0.138760 0.140502 -0.271583 0.141875 0.142496 0.142541 -0.291322 0.140949 0.138453 0.143883 -0.321956 0.161795 0.137334 0.154846 0.159178</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="86">0.012651 -0.000461 -0.026419 0.015294 -0.029575 0.001728 0.033536 -0.191793 0.421733 -0.020813 -0.097385 0.455997 -0.196706 0.007629 -0.011036 0.002018 -0.000187 -0.000594 0.000022 0.000207 -0.000008 -0.000425 0.000282 0.003196 -0.000132 0.000327 -0.000022 -0.000461 0.000011 0.000012 0.000216 0.000246 -0.001101 -0.001029 -0.000555 -0.000003 -0.000180 0.000002 -0.000556 0.000035 -0.000141 0.000006 -0.000602 -0.001391 0.000872 -0.000038 -0.001434 0.000082 0.001014 -0.000021 -0.001774 0.000020 0.106648 -0.020472 0.426063 0.000584 0.001878 0.001329 -0.022714 -0.000955 0.071852 -0.000164 0.001857 0.001072 0.000481 -0.000226 0.001094 0.001963 0.000393 0.000183 -0.000012 0.000006 0.000081 0.000051 0.000001 -0.000009 -0.000008 0.000170 0.000089 0.000007 -0.000011 0.003757 0.000130 -0.000054 0.000231 0.052414</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="86">C H C C C H C C C H C C C H C C H C H C H C H C C C H C H C H C H C C H C H C H C H C C C H C H C H C H Ir N N N N H H C C C H H H C H H H C H H H C H H H C H H H C H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="86">-0.003325 0.171125 -0.117016 0.026692 -0.111391 0.156624 0.061603 0.023548 -0.058296 0.157024 -0.124358 -0.083035 -0.039405 0.169433 0.045571 -0.116631 0.147609 -0.119231 0.136904 -0.156152 0.137024 -0.112348 0.139948 -0.042778 0.082515 -0.119074 0.156361 -0.077995 0.154792 -0.135573 0.157429 -0.000121 0.174196 0.051445 -0.116511 0.148242 -0.118695 0.137053 -0.156094 0.137087 -0.111651 0.140013 -0.041511 0.084309 -0.118668 0.156516 -0.077046 0.154986 -0.133880 0.157462 -0.000946 0.173164 -1.246516 0.095071 0.099443 0.130855 0.130945 0.156578 0.155228 -0.099975 -0.084922 -0.325307 0.129733 0.126338 0.125356 -0.326238 0.126668 0.130109 0.125275 -0.317440 0.125996 0.127281 0.129400 -0.327155 0.131431 0.127865 0.127636 -0.316850 0.129417 0.127162 0.126017 -0.330821 0.125563 0.129750 0.125794 0.163367</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="86">0.007944 -0.000267 -0.019535 0.007872 -0.021150 0.000683 0.017970 -0.101745 0.318601 -0.009672 -0.008662 0.346225 -0.110467 0.004285 -0.003943 0.001183 -0.000130 -0.000467 0.000020 0.000125 -0.000006 -0.000188 0.000202 0.002288 -0.000233 0.000179 -0.000017 -0.000336 -0.000000 0.000146 0.000189 0.000716 -0.000093 -0.001191 -0.000393 -0.000009 -0.000228 -0.000001 -0.000478 0.000016 -0.000170 0.000005 -0.000288 -0.001170 0.000507 -0.000020 -0.001087 0.000040 0.000613 -0.000005 -0.001425 0.000025 0.100425 -0.017769 0.366491 0.001377 0.003203 0.000637 -0.010880 -0.000174 0.074455 0.000438 0.001702 0.000730 0.000379 0.000207 0.000758 0.001764 0.000339 0.000251 -0.000019 0.000003 0.000053 -0.000017 -0.000001 -0.000008 -0.000007 0.000248 0.000058 0.000004 -0.000023 0.002252 0.000483 0.000283 0.000493 0.045411</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="86">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="86">C H C C C H C C C H C C C H C C H C H C H C H C C C H C H C H C H C C H C H C H C H C C C H C H C H C H Ir N N N N H H C C C H H H C H H H C H H H C H H H C H H H C H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="86">5.9715 0.7778 6.1626 5.8103 6.2531 0.8554 5.7952 5.8184 6.2081 0.8408 6.0130 6.1068 5.9788 0.7777 5.8402 6.2135 0.8606 6.0856 0.8887 6.1125 0.8881 6.1910 0.8885 5.9853 5.8266 6.1692 0.8636 6.0286 0.8559 6.1100 0.8591 5.9823 0.7578 5.8310 6.2111 0.8630 6.0851 0.8885 6.1131 0.8880 6.1907 0.8886 5.9840 5.8233 6.1710 0.8638 6.0297 0.8555 6.1080 0.8597 5.9771 0.7633 77.3102 7.2773 7.2895 7.2789 7.2727 0.8561 0.8515 6.3354 6.3341 6.2810 0.8608 0.8657 0.8579 6.2836 0.8651 0.8606 0.8573 6.2936 0.8554 0.8612 0.8595 6.2716 0.8581 0.8575 0.8575 6.2913 0.8591 0.8615 0.8561 6.3220 0.8382 0.8627 0.8452 0.8408</array>
                     <array dataType="xsd:double" dictRef="o:za" size="86">6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 77.0000 7.0000 7.0000 7.0000 7.0000 1.0000 1.0000 6.0000 6.0000 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 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="86">0.0285 0.2222 -0.1626 0.1897 -0.2531 0.1446 0.2048 0.1816 -0.2081 0.1592 -0.0130 -0.1068 0.0212 0.2223 0.1598 -0.2135 0.1394 -0.0856 0.1113 -0.1125 0.1119 -0.1910 0.1115 0.0147 0.1734 -0.1692 0.1364 -0.0286 0.1441 -0.1100 0.1409 0.0177 0.2422 0.1690 -0.2111 0.1370 -0.0851 0.1115 -0.1131 0.1120 -0.1907 0.1114 0.0160 0.1767 -0.1710 0.1362 -0.0297 0.1445 -0.1080 0.1403 0.0229 0.2367 -0.3102 -0.2773 -0.2895 -0.2789 -0.2727 0.1439 0.1485 -0.3354 -0.3341 -0.2810 0.1392 0.1343 0.1421 -0.2836 0.1349 0.1394 0.1427 -0.2936 0.1446 0.1388 0.1405 -0.2716 0.1419 0.1425 0.1425 -0.2913 0.1409 0.1385 0.1439 -0.3220 0.1618 0.1373 0.1548 0.1592</array>
                     <array dataType="xsd:double" dictRef="o:va" size="86">3.9065 0.9224 3.8332 3.7064 3.8828 0.9807 3.8388 3.9174 3.9028 0.9669 3.7542 3.8750 3.9214 0.9222 3.7875 3.8631 0.9382 3.7406 0.9500 3.7868 0.9500 3.7906 0.9549 3.8402 3.8634 3.8611 0.9555 3.8067 0.9474 3.8204 0.9517 3.8807 0.9095 3.7929 3.8570 0.9391 3.7427 0.9499 3.7864 0.9500 3.7907 0.9549 3.8386 3.8655 3.8615 0.9556 3.8033 0.9472 3.8293 0.9519 3.8941 0.9130 5.3537 3.3078 3.2948 3.3874 3.3825 0.9610 0.9599 4.1683 4.1976 3.8344 0.9554 0.9552 0.9565 3.8379 0.9552 0.9553 0.9558 3.8248 0.9556 0.9514 0.9555 3.8942 0.9537 0.9483 0.9483 3.8234 0.9552 0.9515 0.9557 3.8063 0.9492 0.9544 0.9544 0.9433</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="86">3.9064 0.9224 3.8328 3.7063 3.8823 0.9807 3.8382 3.9008 3.7904 0.9664 3.7508 3.7425 3.9029 0.9221 3.7874 3.8631 0.9382 3.7406 0.9500 3.7868 0.9500 3.7906 0.9549 3.8402 3.8634 3.8611 0.9555 3.8067 0.9474 3.8204 0.9517 3.8807 0.9095 3.7929 3.8570 0.9391 3.7427 0.9499 3.7864 0.9500 3.7907 0.9549 3.8386 3.8655 3.8615 0.9556 3.8033 0.9472 3.8293 0.9519 3.8941 0.9130 5.3405 3.3075 3.1609 3.3874 3.3825 0.9610 0.9594 4.1683 4.1924 3.8344 0.9554 0.9552 0.9565 3.8379 0.9552 0.9553 0.9558 3.8248 0.9556 0.9514 0.9555 3.8942 0.9537 0.9483 0.9483 3.8234 0.9552 0.9515 0.9557 3.8063 0.9492 0.9544 0.9544 0.9406</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="86">0.0001 0.0000 0.0004 0.0001 0.0005 0.0000 0.0005 0.0166 0.1124 0.0004 0.0034 0.1324 0.0185 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0132 0.0003 0.1339 0.0000 0.0000 0.0000 0.0005 0.0000 0.0052 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0028</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="98">0.8738 1.4363 0.1044 1.3481 1.3378 0.9446 1.4173 0.9228 0.9040 1.3981 1.0053 1.3161 1.6490 1.1603 0.8994 1.0156 1.0360 0.9252 0.8479 1.5972 0.9347 0.8646 0.1072 1.2357 1.3861 1.3459 0.9156 0.9125 1.3496 0.9626 1.3426 0.9627 1.3914 0.9506 1.3498 1.0492 1.4171 1.2674 0.9317 1.4055 0.9524 1.3506 0.9528 1.4225 0.8579 0.1258 1.3485 1.3784 1.3467 0.9269 0.9151 1.3499 0.9627 1.3431 0.9629 1.3901 0.9508 1.3524 1.0526 1.4167 1.2699 0.9321 1.4024 0.9523 1.3502 0.9529 1.4249 0.8565 0.1256 1.3505 0.4619 0.5441 0.6332 0.6249 1.0437 1.1128 1.0418 1.0614 1.0631 1.0397 0.9431 0.9443 0.9381 0.9443 0.9425 0.9360 0.9410 0.9476 0.9460 0.9398 0.9297 0.9287 0.9459 0.9470 0.9419 0.9289 0.9429 0.9323</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="98">0 1 0 2 0 52 0 53 2 3 2 57 3 4 3 59 4 5 4 6 6 7 6 53 7 8 7 54 8 9 8 10 10 11 10 60 10 85 11 12 11 58 12 13 12 52 12 54 14 15 14 23 14 52 15 16 15 17 17 18 17 19 19 20 19 21 21 22 21 23 23 24 24 25 24 55 25 26 25 27 27 28 27 29 29 30 29 31 31 32 31 52 31 55 33 34 33 42 33 52 34 35 34 36 36 37 36 38 38 39 38 40 40 41 40 42 42 43 43 44 43 56 44 45 44 46 46 47 46 48 48 49 48 50 50 51 50 52 50 56 52 53 52 54 52 55 52 56 59 69 59 73 59 77 60 61 60 65 60 81 61 62 61 63 61 64 65 66 65 67 65 68 69 70 69 71 69 72 73 74 73 75 73 76 77 78 77 79 77 80 81 82 81 83 81 84</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="natural" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:occup" size="213">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99999 1.99999 1.99999 1.99999 1.99999 1.99999 1.99998 1.99997 1.99997 1.99996 1.99995 1.99992 1.99992 1.99991 1.99984 1.99981 1.99979 1.99978 1.99976 1.99960 1.99394 1.98434 1.00000 0.01566 0.00606 0.00040 0.00024 0.00022 0.00021 0.00019 0.00016 0.00009 0.00008 0.00008 0.00005 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001</array>
               </module>
               <module cmlx:templateRef="dispersion" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispersion" units="nonsi:hartree">-0.140189852</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-19597.411258430177</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-81.276233961 77.180349498 -4.095884463 2.490292221 -2.582192300 -0.091900079 18.472487403 -18.567771157 -0.095283754</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">4.098023200</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.416347175</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">770.02</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-19597.41125843</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.72013107</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.03720167</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">-19596.65109315</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.04003421</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.72013107</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.76016528</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-19596.65109315</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-19596.65014894</scalar>
               </module>
               <module cmlx:templateRef="entropy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:elect" units="nonsi:hartree">0.00065446</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:vibrat" units="nonsi:hartree">0.06552865</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rotat" units="nonsi:hartree">0.01810652</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:transl" units="nonsi:hartree">0.02176219</scalar>
                  <scalar dataType="xsd:double" dictRef="o:total" units="nonsi:hartree">0.10605182</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-19596.65014894</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.10605182</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-19596.75620076</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.65505767</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
