<?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">6.1.0</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="6">1 2 3 4 5 6</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="6">7s7p5d2f1g 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="6">6s4p3d2f1g 5s5p3d1f 5s3p2d1f 5s3p2d1f 3s2p1d 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="85">Ru P O O P C C C C C H H H H H H H H C C H C H C H C C H H C C H C H C C H C H H C C H C C H C H C H C C H C H C H C H C H H C C H C H C H C H C H C C C H C H C H C H Cl Cl</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="85">1 2 3 3 2 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 5 4 5 4 5 4 4 5 5 4 4 5 4 5 4 4 5 4 5 5 4 4 5 4 4 5 4 5 4 5 4 4 5 4 5 4 5 4 5 4 5 5 4 4 5 4 5 4 5 4 5 4 5 4 4 4 5 4 5 4 5 4 5 6 6</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">0</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ru</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="Ru"
                        id="a1"
                        x3="0.241655"
                        y3="2.56245"
                        z3="1.588193"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-2.112855"
                        y3="2.250222"
                        z3="2.004153"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.381045"
                        y3="3.211658"
                        z3="-0.2642"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.155505"
                        y3="3.141072"
                        z3="1.139155"/>
                  <atom elementType="P"
                        id="a5"
                        x3="1.267815"
                        y3="1.730198"
                        z3="3.592849"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.371974"
                        y3="3.666148"
                        z3="-1.175967"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.53737"
                        y3="3.65582"
                        z3="0.046656"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.743033"
                        y3="3.900249"
                        z3="-1.073654"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.322536"
                        y3="3.961037"
                        z3="-2.470218"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.987973"
                        y3="4.027298"
                        z3="0.00818"/>
                  <atom elementType="H"
                        id="a11"
                        x3="2.23449"
                        y3="4.318888"
                        z3="-1.940112"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.32479"
                        y3="4.474873"
                        z3="-3.177025"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.211957"
                        y3="4.56205"
                        z3="-2.277075"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.657033"
                        y3="3.020411"
                        z3="-2.913445"/>
                  <atom elementType="H"
                        id="a15"
                        x3="4.307945"
                        y3="4.334496"
                        z3="-0.984796"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.586486"
                        y3="3.181338"
                        z3="0.348211"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.160174"
                        y3="4.848145"
                        z3="0.707865"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.143228"
                        y3="-2.604384"
                        z3="3.58397"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.446667"
                        y3="-1.97105"
                        z3="4.120105"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.117386"
                        y3="-2.403552"
                        z3="5.307633"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.136614"
                        y3="-3.377149"
                        z3="5.709227"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.018186"
                        y3="-1.58774"
                        z3="5.977647"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.470939"
                        y3="-1.920868"
                        z3="6.903684"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.348896"
                        y3="-0.348103"
                        z3="5.46166"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.063311"
                        y3="0.270631"
                        z3="5.990242"/>
                  <atom elementType="C"
                        id="a26"
                        x3="0.771361"
                        y3="0.104223"
                        z3="4.274619"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-0.121025"
                        y3="-0.723741"
                        z3="3.606245"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.55358"
                        y3="-0.405688"
                        z3="2.667784"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.996304"
                        y3="5.423846"
                        z3="7.913815"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.042869"
                        y3="4.709808"
                        z3="7.100305"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.828511"
                        y3="4.973128"
                        z3="5.987213"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.394488"
                        y3="5.894624"
                        z3="5.925614"/>
                  <atom elementType="C"
                        id="a33"
                        x3="1.885202"
                        y3="4.064546"
                        z3="4.94678"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.489495"
                        y3="4.284774"
                        z3="4.075751"/>
                  <atom elementType="C"
                        id="a35"
                        x3="1.173258"
                        y3="2.866988"
                        z3="5.01358"/>
                  <atom elementType="C"
                        id="a36"
                        x3="0.383065"
                        y3="2.615118"
                        z3="6.127301"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.186852"
                        y3="1.699638"
                        z3="6.196156"/>
                  <atom elementType="C"
                        id="a38"
                        x3="0.3162"
                        y3="3.533685"
                        z3="7.16435"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.306107"
                        y3="3.3224"
                        z3="8.025465"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.267146"
                        y3="-0.007624"
                        z3="1.286819"/>
                  <atom elementType="C"
                        id="a41"
                        x3="4.907055"
                        y3="0.489967"
                        z3="2.179492"/>
                  <atom elementType="C"
                        id="a42"
                        x3="3.563463"
                        y3="0.804182"
                        z3="2.289677"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.884886"
                        y3="0.552207"
                        z3="1.486234"/>
                  <atom elementType="C"
                        id="a44"
                        x3="3.07698"
                        y3="1.444759"
                        z3="3.42633"/>
                  <atom elementType="C"
                        id="a45"
                        x3="3.966107"
                        y3="1.753674"
                        z3="4.451898"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.619201"
                        y3="2.245164"
                        z3="5.350808"/>
                  <atom elementType="C"
                        id="a47"
                        x3="5.312604"
                        y3="1.441271"
                        z3="4.337925"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.988141"
                        y3="1.693484"
                        z3="5.14646"/>
                  <atom elementType="C"
                        id="a49"
                        x3="5.788225"
                        y3="0.810385"
                        z3="3.20114"/>
                  <atom elementType="H"
                        id="a50"
                        x3="6.840218"
                        y3="0.566907"
                        z3="3.112027"/>
                  <atom elementType="C"
                        id="a51"
                        x3="-3.234029"
                        y3="3.417535"
                        z3="1.127242"/>
                  <atom elementType="C"
                        id="a52"
                        x3="-4.584691"
                        y3="3.076555"
                        z3="1.046694"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.93626"
                        y3="2.140467"
                        z3="1.461894"/>
                  <atom elementType="C"
                        id="a54"
                        x3="-5.493541"
                        y3="3.92147"
                        z3="0.43487"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.537552"
                        y3="3.637451"
                        z3="0.383046"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-5.066222"
                        y3="5.12214"
                        z3="-0.112077"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.774972"
                        y3="5.782792"
                        z3="-0.596986"/>
                  <atom elementType="C"
                        id="a58"
                        x3="-3.729078"
                        y3="5.470386"
                        z3="-0.032728"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.385873"
                        y3="6.408651"
                        z3="-0.452227"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-2.81689"
                        y3="4.626853"
                        z3="0.585301"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-1.7804"
                        y3="4.915649"
                        z3="0.654353"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-3.298199"
                        y3="4.48616"
                        z3="3.429579"/>
                  <atom elementType="C"
                        id="a63"
                        x3="-3.21546"
                        y3="3.67027"
                        z3="4.134941"/>
                  <atom elementType="C"
                        id="a64"
                        x3="-3.646072"
                        y3="3.853909"
                        z3="5.437783"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-4.055444"
                        y3="4.812245"
                        z3="5.733717"/>
                  <atom elementType="C"
                        id="a66"
                        x3="-3.564921"
                        y3="2.817957"
                        z3="6.354059"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-3.916591"
                        y3="2.958183"
                        z3="7.369047"/>
                  <atom elementType="C"
                        id="a68"
                        x3="-3.0264"
                        y3="1.603387"
                        z3="5.964083"/>
                  <atom elementType="H"
                        id="a69"
                        x3="-2.950864"
                        y3="0.787069"
                        z3="6.672702"/>
                  <atom elementType="C"
                        id="a70"
                        x3="-2.574989"
                        y3="1.424509"
                        z3="4.666658"/>
                  <atom elementType="H"
                        id="a71"
                        x3="-2.135349"
                        y3="0.475332"
                        z3="4.395254"/>
                  <atom elementType="C"
                        id="a72"
                        x3="-2.684162"
                        y3="2.447901"
                        z3="3.728336"/>
                  <atom elementType="H"
                        id="a73"
                        x3="-3.867795"
                        y3="0.024125"
                        z3="3.154891"/>
                  <atom elementType="C"
                        id="a74"
                        x3="-3.623886"
                        y3="-0.187427"
                        z3="2.123244"/>
                  <atom elementType="C"
                        id="a75"
                        x3="-2.813549"
                        y3="0.67443"
                        z3="1.393425"/>
                  <atom elementType="C"
                        id="a76"
                        x3="-2.564461"
                        y3="0.392717"
                        z3="0.050191"/>
                  <atom elementType="H"
                        id="a77"
                        x3="-1.945948"
                        y3="1.064553"
                        z3="-0.531405"/>
                  <atom elementType="C"
                        id="a78"
                        x3="-3.10373"
                        y3="-0.733442"
                        z3="-0.543247"/>
                  <atom elementType="H"
                        id="a79"
                        x3="-2.902842"
                        y3="-0.937539"
                        z3="-1.588018"/>
                  <atom elementType="C"
                        id="a80"
                        x3="-3.89362"
                        y3="-1.600717"
                        z3="0.197369"/>
                  <atom elementType="H"
                        id="a81"
                        x3="-4.310675"
                        y3="-2.486892"
                        z3="-0.265751"/>
                  <atom elementType="C"
                        id="a82"
                        x3="-4.153393"
                        y3="-1.323811"
                        z3="1.52826"/>
                  <atom elementType="H"
                        id="a83"
                        x3="-4.78148"
                        y3="-1.986803"
                        z3="2.111029"/>
                  <atom elementType="Cl"
                        id="a84"
                        x3="-0.097792"
                        y3="4.668857"
                        z3="2.533418"/>
                  <atom elementType="Cl"
                        id="a85"
                        x3="0.605769"
                        y3="0.498288"
                        z3="0.539443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a84" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a85" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a75" order="S"/>
                  <bond atomRefs2="a2 a72" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a49" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a44 a45" 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 a50" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a82" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
               </bondArray>
               <formula concise="C41H37Cl2O2P2Ru">
                  <atomArray count="41 37 2 2 2 1" elementType="C H Cl O P Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">758.3610220000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C18H15P.C5H7O2.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(6)3-5(2)7;;;/h2*1-15H;3H,1-2H3;2*1H;/q;;-2;;;+4/p-2/rC41H37Cl2O2P2Ru/c1-34-33-35(2)45-48(42,43,44-34,46(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38)47(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-33H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:56,66,80,54,58,64,68,78,82,52,60,63,70,76,74,51,72,75,2;20,30,49,19,22,31,38,41,47,27,24,33,36,42,45,26,35,44,5;9,10,8,6,7,3,4;84;85;1/E:2*(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);(1,2)(4,5)(6,7);;;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;3.3,4.3,5.3,6-1,7-1;;;/rA:85nRuP4OOP4C3C3C3CCHHHHHHHHC3C3HC3HC3HC3C3HHC3C3HC3HC3C3HC3HHC3C3HC3C3HC3HC3HC3C3HC3HC3HC3HC3HHC3C3HC3HC3HC3HC3HC3C3C3HC3HC3HC3HClCl/rB:s1;s1;s1;s1;s3;s4;s6s7;s6;s7;s8;s9;s9;s9;s10;s10;s10;;s18;s19;s20;s20;s22;s22;s24;s5s24;s19s26;s27;;s29;s30;s31;s31;s33;s5s33;s35;s36;s30s36;s38;;s40;s41;s42;s5s42;s44;s45;s45;s47;s41s47;s49;s2;s51;s52;s52;s54;s54;s56;s56;s58;s51s58;s60;;s62;s63;s64;s64;s66;s66;s68;s68;s70;s2s63s70;;s73;s2s74;s75;s76;s76;s78;s78;s80;s74s80;s82;s1;s1;/rC:.2417,2.5625,1.5882;-2.1129,2.2502,2.0042;-.381,3.2117,-.2642;2.1555,3.1411,1.1392;1.2678,1.7302,3.5928;.372,3.6661,-1.176;2.5374,3.6558,.0467;1.743,3.9002,-1.0737;-.3225,3.961,-2.4702;3.988,4.0273,.0082;2.2345,4.3189,-1.9401;.3248,4.4749,-3.177;-1.212,4.5621,-2.2771;-.657,3.0204,-2.9134;4.3079,4.3345,-.9848;4.5865,3.1813,.3482;4.1602,4.8481,.7079;-1.1432,-2.6044,3.584;-.4467,-1.971,4.1201;.1174,-2.4036,5.3076;-.1366,-3.3771,5.7092;1.0182,-1.5877,5.9776;1.4709,-1.9209,6.9037;1.3489,-.3481,5.4617;2.0633,.2706,5.9902;.7714,.1042,4.2746;-.121,-.7237,3.6062;-.5536,-.4057,2.6678;.9963,5.4238,7.9138;1.0429,4.7098,7.1003;1.8285,4.9731,5.9872;2.3945,5.8946,5.9256;1.8852,4.0645,4.9468;2.4895,4.2848,4.0758;1.1733,2.867,5.0136;.3831,2.6151,6.1273;-.1869,1.6996,6.1962;.3162,3.5337,7.1643;-.3061,3.3224,8.0255;5.2671,-.0076,1.2868;4.9071,.49,2.1795;3.5635,.8042,2.2897;2.8849,.5522,1.4862;3.077,1.4448,3.4263;3.9661,1.7537,4.4519;3.6192,2.2452,5.3508;5.3126,1.4413,4.3379;5.9881,1.6935,5.1465;5.7882,.8104,3.2011;6.8402,.5669,3.112;-3.234,3.4175,1.1272;-4.5847,3.0766,1.0467;-4.9363,2.1405,1.4619;-5.4935,3.9215,.4349;-6.5376,3.6375,.383;-5.0662,5.1221,-.1121;-5.775,5.7828,-.597;-3.7291,5.4704,-.0327;-3.3859,6.4087,-.4522;-2.8169,4.6269,.5853;-1.7804,4.9156,.6544;-3.2982,4.4862,3.4296;-3.2155,3.6703,4.1349;-3.6461,3.8539,5.4378;-4.0554,4.8122,5.7337;-3.5649,2.818,6.3541;-3.9166,2.9582,7.369;-3.0264,1.6034,5.9641;-2.9509,.7871,6.6727;-2.575,1.4245,4.6667;-2.1353,.4753,4.3953;-2.6842,2.4479,3.7283;-3.8678,.0241,3.1549;-3.6239,-.1874,2.1232;-2.8135,.6744,1.3934;-2.5645,.3927,.0502;-1.9459,1.0646,-.5314;-3.1037,-.7334,-.5432;-2.9028,-.9375,-1.588;-3.8936,-1.6007,.1974;-4.3107,-2.4869,-.2658;-4.1534,-1.3238,1.5283;-4.7815,-1.9868,2.111;-.0978,4.6689,2.5334;.6058,.4983,.5394;/R:/0/N:9,10,20,30,49,56,66,80,19,22,31,38,41,47,54,58,64,68,78,82,27,24,33,36,42,45,52,60,63,70,76,74,8,6,7,26,35,44,51,72,75,84,85,3,4,5,2,1/E:(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)(34,35)(36,37,38,39,40,41)(42,43)(44,45)(46,47)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,46.4,47.4</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE kappa parameter   XKappa</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.804000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">XMuePBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.219520</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PBE</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PBE beta parameter  CBetaPBE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.066725</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LDAOpt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">PW91-LDA</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.250000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.750000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">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">2807</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">inp_epr.orca</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">0</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">379</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2075</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8028.3973540003 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">50</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">SOSCF                 CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Start iteration     SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Startup grad/error  SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Hessian update      SOSCFHessUp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">L-BFGS</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Autom. constraints  SOSCFAutoConstrain</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-12 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</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">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="Ru"
                                 id="a1"
                                 x3="0.24165492"
                                 y3="2.56244998"
                                 z3="1.58819278">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">44</scalar>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-2.1128548"
                                 y3="2.25022248"
                                 z3="2.00415302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">15</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.38104518"
                                 y3="3.21165785"
                                 z3="-0.26419981">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.15550504"
                                 y3="3.14107242"
                                 z3="1.13915461">
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                           <atom elementType="C"
                                 id="a80"
                                 x3="-3.89361954"
                                 y3="-1.60071698"
                                 z3="0.19736925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a81"
                                 x3="-4.31067527"
                                 y3="-2.48689192"
                                 z3="-0.26575071">
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                           </atom>
                           <atom elementType="C"
                                 id="a82"
                                 x3="-4.153393"
                                 y3="-1.32381116"
                                 z3="1.52825996">
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                           </atom>
                           <atom elementType="H"
                                 id="a83"
                                 x3="-4.78148026"
                                 y3="-1.98680348"
                                 z3="2.11102929">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                           <atom elementType="Cl"
                                 id="a84"
                                 x3="-0.09779206"
                                 y3="4.66885699"
                                 z3="2.53341796">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">17</scalar>
                           </atom>
                           <atom elementType="Cl"
                                 id="a85"
                                 x3="0.60576879"
                                 y3="0.49828831"
                                 z3="0.53944292">
                              <scalar dataType="" dictRef="cc:basis"/>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a84" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a85" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a75" order="S"/>
                           <bond atomRefs2="a2 a72" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a44" order="S"/>
                           <bond atomRefs2="a5 a35" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a27" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a30 a38" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a35 a36" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                           <bond atomRefs2="a36 a38" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                           <bond atomRefs2="a40 a41" order="S"/>
                           <bond atomRefs2="a41 a42" order="S"/>
                           <bond atomRefs2="a41 a49" order="S"/>
                           <bond atomRefs2="a42 a43" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a44 a45" 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 a50" order="S"/>
                           <bond atomRefs2="a51 a60" order="S"/>
                           <bond atomRefs2="a51 a52" order="S"/>
                           <bond atomRefs2="a52 a54" order="S"/>
                           <bond atomRefs2="a52 a53" order="S"/>
                           <bond atomRefs2="a54 a56" order="S"/>
                           <bond atomRefs2="a54 a55" order="S"/>
                           <bond atomRefs2="a56 a58" order="S"/>
                           <bond atomRefs2="a56 a57" order="S"/>
                           <bond atomRefs2="a58 a60" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a62 a63" order="S"/>
                           <bond atomRefs2="a63 a64" order="S"/>
                           <bond atomRefs2="a63 a72" order="S"/>
                           <bond atomRefs2="a64 a66" order="S"/>
                           <bond atomRefs2="a64 a65" order="S"/>
                           <bond atomRefs2="a66 a67" order="S"/>
                           <bond atomRefs2="a66 a68" order="S"/>
                           <bond atomRefs2="a68 a70" order="S"/>
                           <bond atomRefs2="a68 a69" order="S"/>
                           <bond atomRefs2="a70 a71" order="S"/>
                           <bond atomRefs2="a70 a72" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a74 a82" order="S"/>
                           <bond atomRefs2="a74 a75" order="S"/>
                           <bond atomRefs2="a75 a76" order="S"/>
                           <bond atomRefs2="a76 a77" order="S"/>
                           <bond atomRefs2="a76 a78" order="S"/>
                           <bond atomRefs2="a78 a79" order="S"/>
                           <bond atomRefs2="a78 a80" order="S"/>
                           <bond atomRefs2="a80 a82" order="S"/>
                           <bond atomRefs2="a80 a81" order="S"/>
                           <bond atomRefs2="a82 a83" order="S"/>
                        </bondArray>
                        <formula concise="C41H37Cl2O2P2Ru">
                           <atomArray count="41 37 2 2 2 1" elementType="C H Cl O P Ru"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">758.3610220000002</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/2C18H15P.C5H7O2.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(6)3-5(2)7;;;/h2*1-15H;3H,1-2H3;2*1H;/q;;-2;;;+4/p-2/rC41H37Cl2O2P2Ru/c1-34-33-35(2)45-48(42,43,44-34,46(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38)47(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-33H,1-2H3">
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                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">2</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="5">UKS PBE0 def2-TZVPP TightSCF CPCM(chloroform)</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">10240</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">%pal nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">tddft</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">nroots 50</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation"/>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList/>
            <molecule id="finalization.0">
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                        x3="0.241655"
                        y3="2.56245"
                        z3="1.588193"/>
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                        y3="2.250222"
                        z3="2.004153"/>
                  <atom elementType="O"
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                        y3="3.211658"
                        z3="-0.2642"/>
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                        x3="2.155505"
                        y3="3.141072"
                        z3="1.139155"/>
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                        x3="1.267815"
                        y3="1.730198"
                        z3="3.592849"/>
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                        x3="0.371974"
                        y3="3.666148"
                        z3="-1.175967"/>
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                        x3="2.53737"
                        y3="3.65582"
                        z3="0.046656"/>
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                        x3="1.743033"
                        y3="3.900249"
                        z3="-1.073654"/>
                  <atom elementType="C"
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                        x3="-0.322536"
                        y3="3.961037"
                        z3="-2.470218"/>
                  <atom elementType="C"
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                        x3="3.987973"
                        y3="4.027298"
                        z3="0.00818"/>
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                        x3="2.23449"
                        y3="4.318888"
                        z3="-1.940112"/>
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                        x3="0.32479"
                        y3="4.474873"
                        z3="-3.177025"/>
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                        z3="-2.277075"/>
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                        z3="-2.913445"/>
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                        z3="-0.984796"/>
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                        x3="1.018186"
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                        x3="1.348896"
                        y3="-0.348103"
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                        x3="2.063311"
                        y3="0.270631"
                        z3="5.990242"/>
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                        id="a26"
                        x3="0.771361"
                        y3="0.104223"
                        z3="4.274619"/>
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                        id="a27"
                        x3="-0.121025"
                        y3="-0.723741"
                        z3="3.606245"/>
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                        id="a28"
                        x3="-0.55358"
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                        id="a29"
                        x3="0.996304"
                        y3="5.423846"
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                        x3="1.885202"
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                        id="a52"
                        x3="-4.584691"
                        y3="3.076555"
                        z3="1.046694"/>
                  <atom elementType="H"
                        id="a53"
                        x3="-4.93626"
                        y3="2.140467"
                        z3="1.461894"/>
                  <atom elementType="C"
                        id="a54"
                        x3="-5.493541"
                        y3="3.92147"
                        z3="0.43487"/>
                  <atom elementType="H"
                        id="a55"
                        x3="-6.537552"
                        y3="3.637451"
                        z3="0.383046"/>
                  <atom elementType="C"
                        id="a56"
                        x3="-5.066222"
                        y3="5.12214"
                        z3="-0.112077"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.774972"
                        y3="5.782792"
                        z3="-0.596986"/>
                  <atom elementType="C"
                        id="a58"
                        x3="-3.729078"
                        y3="5.470386"
                        z3="-0.032728"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-3.385873"
                        y3="6.408651"
                        z3="-0.452227"/>
                  <atom elementType="C"
                        id="a60"
                        x3="-2.81689"
                        y3="4.626853"
                        z3="0.585301"/>
                  <atom elementType="H"
                        id="a61"
                        x3="-1.7804"
                        y3="4.915649"
                        z3="0.654353"/>
                  <atom elementType="H"
                        id="a62"
                        x3="-3.298199"
                        y3="4.48616"
                        z3="3.429579"/>
                  <atom elementType="C"
                        id="a63"
                        x3="-3.21546"
                        y3="3.67027"
                        z3="4.134941"/>
                  <atom elementType="C"
                        id="a64"
                        x3="-3.646072"
                        y3="3.853909"
                        z3="5.437783"/>
                  <atom elementType="H"
                        id="a65"
                        x3="-4.055444"
                        y3="4.812245"
                        z3="5.733717"/>
                  <atom elementType="C"
                        id="a66"
                        x3="-3.564921"
                        y3="2.817957"
                        z3="6.354059"/>
                  <atom elementType="H"
                        id="a67"
                        x3="-3.916591"
                        y3="2.958183"
                        z3="7.369047"/>
                  <atom elementType="C"
                        id="a68"
                        x3="-3.0264"
                        y3="1.603387"
                        z3="5.964083"/>
                  <atom elementType="H"
                        id="a69"
                        x3="-2.950864"
                        y3="0.787069"
                        z3="6.672702"/>
                  <atom elementType="C"
                        id="a70"
                        x3="-2.574989"
                        y3="1.424509"
                        z3="4.666658"/>
                  <atom elementType="H"
                        id="a71"
                        x3="-2.135349"
                        y3="0.475332"
                        z3="4.395254"/>
                  <atom elementType="C"
                        id="a72"
                        x3="-2.684162"
                        y3="2.447901"
                        z3="3.728336"/>
                  <atom elementType="H"
                        id="a73"
                        x3="-3.867795"
                        y3="0.024125"
                        z3="3.154891"/>
                  <atom elementType="C"
                        id="a74"
                        x3="-3.623886"
                        y3="-0.187427"
                        z3="2.123244"/>
                  <atom elementType="C"
                        id="a75"
                        x3="-2.813549"
                        y3="0.67443"
                        z3="1.393425"/>
                  <atom elementType="C"
                        id="a76"
                        x3="-2.564461"
                        y3="0.392717"
                        z3="0.050191"/>
                  <atom elementType="H"
                        id="a77"
                        x3="-1.945948"
                        y3="1.064553"
                        z3="-0.531405"/>
                  <atom elementType="C"
                        id="a78"
                        x3="-3.10373"
                        y3="-0.733442"
                        z3="-0.543247"/>
                  <atom elementType="H"
                        id="a79"
                        x3="-2.902842"
                        y3="-0.937539"
                        z3="-1.588018"/>
                  <atom elementType="C"
                        id="a80"
                        x3="-3.89362"
                        y3="-1.600717"
                        z3="0.197369"/>
                  <atom elementType="H"
                        id="a81"
                        x3="-4.310675"
                        y3="-2.486892"
                        z3="-0.265751"/>
                  <atom elementType="C"
                        id="a82"
                        x3="-4.153393"
                        y3="-1.323811"
                        z3="1.52826"/>
                  <atom elementType="H"
                        id="a83"
                        x3="-4.78148"
                        y3="-1.986803"
                        z3="2.111029"/>
                  <atom elementType="Cl"
                        id="a84"
                        x3="-0.097792"
                        y3="4.668857"
                        z3="2.533418"/>
                  <atom elementType="Cl"
                        id="a85"
                        x3="0.605769"
                        y3="0.498288"
                        z3="0.539443"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a84" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a85" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a75" order="S"/>
                  <bond atomRefs2="a2 a72" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a44" order="S"/>
                  <bond atomRefs2="a5 a35" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a30 a38" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a41 a49" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a44 a45" 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 a50" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a52 a54" order="S"/>
                  <bond atomRefs2="a52 a53" order="S"/>
                  <bond atomRefs2="a54 a56" order="S"/>
                  <bond atomRefs2="a54 a55" order="S"/>
                  <bond atomRefs2="a56 a58" order="S"/>
                  <bond atomRefs2="a56 a57" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a72" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a66 a67" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a68 a70" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a74 a82" order="S"/>
                  <bond atomRefs2="a74 a75" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a78 a79" order="S"/>
                  <bond atomRefs2="a78 a80" order="S"/>
                  <bond atomRefs2="a80 a82" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
               </bondArray>
               <formula concise="C41H37Cl2O2P2Ru">
                  <atomArray count="41 37 2 2 2 1" elementType="C H Cl O P Ru"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">758.3610220000002</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/2C18H15P.C5H7O2.2ClH.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(6)3-5(2)7;;;/h2*1-15H;3H,1-2H3;2*1H;/q;;-2;;;+4/p-2/rC41H37Cl2O2P2Ru/c1-34-33-35(2)45-48(42,43,44-34,46(36-21-9-3-10-22-36,37-23-11-4-12-24-37)38-25-13-5-14-26-38)47(39-27-15-6-16-28-39,40-29-17-7-18-30-40)41-31-19-8-20-32-41/h3-33H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/1/N:56,66,80,54,58,64,68,78,82,52,60,63,70,76,74,51,72,75,2;20,30,49,19,22,31,38,41,47,27,24,33,36,42,45,26,35,44,5;9,10,8,6,7,3,4;84;85;1/E:2*(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17,18);(1,2)(4,5)(6,7);;;/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3;3.3,4.3,5.3,6-1,7-1;;;/rA:85nRuP4OOP4C3C3C3CCHHHHHHHHC3C3HC3HC3HC3C3HHC3C3HC3HC3C3HC3HHC3C3HC3C3HC3HC3HC3C3HC3HC3HC3HC3HHC3C3HC3HC3HC3HC3HC3C3C3HC3HC3HC3HClCl/rB:s1;s1;s1;s1;s3;s4;s6s7;s6;s7;s8;s9;s9;s9;s10;s10;s10;;s18;s19;s20;s20;s22;s22;s24;s5s24;s19s26;s27;;s29;s30;s31;s31;s33;s5s33;s35;s36;s30s36;s38;;s40;s41;s42;s5s42;s44;s45;s45;s47;s41s47;s49;s2;s51;s52;s52;s54;s54;s56;s56;s58;s51s58;s60;;s62;s63;s64;s64;s66;s66;s68;s68;s70;s2s63s70;;s73;s2s74;s75;s76;s76;s78;s78;s80;s74s80;s82;s1;s1;/rC:.2417,2.5625,1.5882;-2.1129,2.2502,2.0042;-.381,3.2117,-.2642;2.1555,3.1411,1.1392;1.2678,1.7302,3.5928;.372,3.6661,-1.176;2.5374,3.6558,.0467;1.743,3.9002,-1.0737;-.3225,3.961,-2.4702;3.988,4.0273,.0082;2.2345,4.3189,-1.9401;.3248,4.4749,-3.177;-1.212,4.5621,-2.2771;-.657,3.0204,-2.9134;4.3079,4.3345,-.9848;4.5865,3.1813,.3482;4.1602,4.8481,.7079;-1.1432,-2.6044,3.584;-.4467,-1.971,4.1201;.1174,-2.4036,5.3076;-.1366,-3.3771,5.7092;1.0182,-1.5877,5.9776;1.4709,-1.9209,6.9037;1.3489,-.3481,5.4617;2.0633,.2706,5.9902;.7714,.1042,4.2746;-.121,-.7237,3.6062;-.5536,-.4057,2.6678;.9963,5.4238,7.9138;1.0429,4.7098,7.1003;1.8285,4.9731,5.9872;2.3945,5.8946,5.9256;1.8852,4.0645,4.9468;2.4895,4.2848,4.0758;1.1733,2.867,5.0136;.3831,2.6151,6.1273;-.1869,1.6996,6.1962;.3162,3.5337,7.1643;-.3061,3.3224,8.0255;5.2671,-.0076,1.2868;4.9071,.49,2.1795;3.5635,.8042,2.2897;2.8849,.5522,1.4862;3.077,1.4448,3.4263;3.9661,1.7537,4.4519;3.6192,2.2452,5.3508;5.3126,1.4413,4.3379;5.9881,1.6935,5.1465;5.7882,.8104,3.2011;6.8402,.5669,3.112;-3.234,3.4175,1.1272;-4.5847,3.0766,1.0467;-4.9363,2.1405,1.4619;-5.4935,3.9215,.4349;-6.5376,3.6375,.383;-5.0662,5.1221,-.1121;-5.775,5.7828,-.597;-3.7291,5.4704,-.0327;-3.3859,6.4087,-.4522;-2.8169,4.6269,.5853;-1.7804,4.9156,.6544;-3.2982,4.4862,3.4296;-3.2155,3.6703,4.1349;-3.6461,3.8539,5.4378;-4.0554,4.8122,5.7337;-3.5649,2.818,6.3541;-3.9166,2.9582,7.369;-3.0264,1.6034,5.9641;-2.9509,.7871,6.6727;-2.575,1.4245,4.6667;-2.1353,.4753,4.3953;-2.6842,2.4479,3.7283;-3.8678,.0241,3.1549;-3.6239,-.1874,2.1232;-2.8135,.6744,1.3934;-2.5645,.3927,.0502;-1.9459,1.0646,-.5314;-3.1037,-.7334,-.5432;-2.9028,-.9375,-1.588;-3.8936,-1.6007,.1974;-4.3107,-2.4869,-.2658;-4.1534,-1.3238,1.5283;-4.7815,-1.9868,2.111;-.0978,4.6689,2.5334;.6058,.4983,.5394;/R:/0/N:9,10,20,30,49,56,66,80,19,22,31,38,41,47,54,58,64,68,78,82,27,24,33,36,42,45,52,60,63,70,76,74,8,6,7,26,35,44,51,72,75,84,85,3,4,5,2,1/E:(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)(34,35)(36,37,38,39,40,41)(42,43)(44,45)(46,47)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,32.3,33.3,34.3,35.3,36.3,37.3,38.3,39.3,40.3,41.3,46.4,47.4</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">4.8030</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Refrac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.4459</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="6">Ru P O C H Cl</array>
                     <array dataType="xsd:double"
                            dictRef="o:radius"
                            size="6"
                            units="nonsi:angstrom">2.4000 2.1600 1.8240 2.0400 1.3200 2.1000</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">CHLOROFORM</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.0s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity surface points</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7252</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Volume</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5497.3993</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Cavity Surface-area</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2373.9808</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Calculating surface distance matrix</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  0.6s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Performing Cholesky decomposition &amp; store</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">done! (  2.3s)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Overall time for CPCM initialization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">3.0s</scalar>
                     </list>
                  </list>
               </module>
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-3431.36431544489551</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">8028.39735400029713</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-11459.73448304803787</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-20745.08710893089665</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">9285.35262588285877</scalar>
                  <scalar dataType="xsd:double" dictRef="o:cpcmener" units="nonsi:hartree">-0.02713772296719</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-6791.30323600453630</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">3359.93892055964079</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.02125794443708</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">190.000068184218</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">189.000064950844</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">379.000133135063</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-263.374435114077</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-13.200708102002</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-276.575143216079</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="spincontamination" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:s2">0.757441</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">0.007441</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="201">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="201">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="201"
                            units="nonsi:electronvolt">-2766.0385 -2766.0193 -2102.1514 -2102.0766 -522.8600 -522.8480 -280.4198 -280.4165 -278.8801 -278.8428 -278.8203 -278.7620 -278.7334 -278.7309 -278.5736 -278.5380 -278.5172 -278.5046 -278.4928 -278.4762 -278.4610 -278.4500 -278.4461 -278.4430 -278.4424 -278.4368 -278.4228 -278.4191 -278.4148 -278.4041 -278.3933 -278.3905 -278.3824 -278.3780 -278.3516 -278.3457 -278.3286 -278.3177 -278.3113 -278.3066 -278.3019 -278.2884 -278.2749 -278.2566 -277.9617 -277.9438 -277.7035 -257.8632 -257.8465 -196.1223 -196.1024 -196.0533 -196.0375 -196.0028 -195.9879 -180.8418 -180.7709 -130.1122 -130.1055 -130.0522 -130.0391 -130.0343 -129.9831 -84.4064 -52.9790 -52.9188 -52.0907 -29.3646 -29.0343 -24.5476 -24.5009 -24.2825 -24.2595 -24.2020 -24.1670 -22.1419 -22.0510 -22.0232 -21.4520 -21.3577 -21.2827 -21.2087 -21.2050 -21.1422 -21.0964 -21.0769 -21.0426 -21.0375 -20.9940 -20.9666 -20.9380 -19.6830 -18.6928 -18.6347 -17.3801 -17.2802 -17.2721 -17.1713 -17.1324 -17.0383 -16.9604 -16.9325 -16.8747 -16.8324 -16.5022 -16.0347 -15.9448 -15.2200 -14.7708 -14.7550 -14.7117 -14.6739 -14.3284 -14.1930 -14.1143 -13.6019 -13.1446 -13.1008 -13.0388 -13.0060 -12.9548 -12.8688 -12.8427 -12.7930 -12.7371 -12.7028 -12.6653 -12.5532 -12.5387 -12.2858 -12.1526 -12.1042 -12.0329 -11.9820 -11.9324 -11.8917 -11.8527 -11.8348 -11.7261 -11.5992 -11.5109 -11.4050 -11.2433 -11.0946 -10.9710 -10.8585 -10.8196 -10.7835 -10.7313 -10.6372 -10.5874 -10.5623 -10.4944 -10.4515 -10.4096 -9.9199 -9.9104 -9.8234 -9.8072 -9.7869 -9.7401 -9.6299 -9.5763 -9.5116 -9.3878 -9.3477 -9.2604 -9.0859 -9.0514 -8.7255 -8.6383 -8.3936 -8.1290 -7.8812 -7.8033 -7.7077 -7.5928 -7.5264 -7.4799 -7.4169 -7.3690 -7.3388 -7.2813 -7.1719 -7.1440 -7.0609 -7.0148 -6.8298 -6.5103 -6.3375 -1.3848 -1.3122 -1.1407 -1.0752 -0.9105 -0.8059 -0.6669 -0.5059 -0.4681 -0.4035 -0.3644</array>
                     <scalar dataType="xsd:string" dictRef="o:spin">UP</scalar>
                  </list>
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="200">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</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="200">1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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="200"
                            units="nonsi:electronvolt">-2766.0247 -2766.0061 -2102.1550 -2102.0801 -522.8444 -522.8328 -280.4269 -280.4240 -278.8799 -278.8428 -278.8183 -278.7636 -278.7322 -278.7317 -278.5738 -278.5386 -278.5173 -278.5054 -278.4929 -278.4767 -278.4614 -278.4506 -278.4466 -278.4432 -278.4429 -278.4367 -278.4228 -278.4197 -278.4145 -278.4040 -278.3933 -278.3901 -278.3823 -278.3784 -278.3519 -278.3456 -278.3288 -278.3175 -278.3110 -278.3065 -278.3016 -278.2884 -278.2748 -278.2566 -277.9618 -277.9438 -277.6900 -257.8508 -257.8346 -196.1198 -196.1012 -196.0045 -195.9948 -195.9889 -195.9809 -180.8460 -180.7749 -130.1154 -130.1086 -130.0608 -130.0422 -130.0373 -129.9917 -83.5498 -51.7405 -51.6734 -51.6395 -29.3356 -29.0050 -24.5482 -24.5016 -24.2824 -24.2596 -24.2024 -24.1675 -22.1359 -22.0505 -22.0154 -21.3853 -21.3335 -21.2726 -21.2087 -21.1979 -21.1292 -21.0918 -21.0741 -21.0386 -21.0257 -20.9878 -20.9617 -20.9314 -19.6747 -18.6968 -18.6393 -17.3803 -17.2804 -17.2721 -17.1710 -17.1329 -17.0387 -16.9606 -16.9322 -16.8747 -16.8330 -16.5026 -16.0342 -15.9455 -15.2065 -14.7695 -14.7538 -14.7106 -14.6736 -14.3014 -14.1924 -14.1154 -13.5941 -13.1429 -13.1009 -13.0381 -13.0046 -12.9522 -12.8500 -12.8208 -12.7868 -12.7295 -12.6979 -12.6558 -12.5499 -12.5358 -12.2593 -12.1527 -12.1034 -12.0317 -11.9777 -11.9310 -11.8905 -11.8494 -11.8250 -11.7240 -11.5909 -11.5107 -11.3953 -11.2415 -11.0717 -10.9536 -10.8471 -10.7926 -10.7340 -10.6225 -10.6149 -10.5776 -10.5138 -10.4374 -10.3988 -10.3651 -9.9149 -9.9012 -9.8147 -9.7993 -9.7682 -9.7328 -9.5755 -9.4947 -9.4399 -9.3556 -9.3417 -9.2328 -8.9978 -8.6544 -8.6330 -8.4206 -8.3668 -7.9737 -7.8457 -7.7729 -7.6992 -7.5404 -7.4805 -7.4590 -7.4061 -7.3562 -7.2855 -7.2419 -7.1545 -7.0839 -7.0058 -6.6975 -6.5778 -6.0598 -3.1548 -1.2312 -1.1778 -1.1302 -1.0024 -0.9037 -0.7955 -0.6193 -0.4601 -0.4400 -0.3916</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">-0.0000000</scalar>
                     <scalar dataType="xsd:double" dictRef="x:spinsum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="85">Ru P O O P C C C C C H H H H H H H H C C H C H C H C C H H C C H C H C C H C H H C C H C C H C H C H C C H C H C H C H C H H C C H C H C H C H C H C C C H C H C H C H Cl Cl</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="85">-0.323627 0.735393 -0.389899 -0.373680 0.743043 0.404263 0.401159 -0.394815 -0.273299 -0.275401 0.107170 0.102353 0.110569 0.115861 0.102336 0.112591 0.115880 0.147984 -0.173767 -0.139886 0.149197 -0.163152 0.150437 -0.148792 0.137579 -0.052378 -0.072998 0.133941 0.147527 -0.126033 -0.159446 0.146892 -0.189207 0.138996 0.095145 -0.144836 0.130795 -0.194264 0.142240 0.148793 -0.172210 -0.188376 0.138439 0.057127 -0.168546 0.142309 -0.186646 0.147844 -0.127395 0.146885 -0.131181 -0.108743 0.131472 -0.188112 0.148381 -0.109452 0.147814 -0.188155 0.147774 -0.075370 0.125607 0.137526 -0.133610 -0.185516 0.149044 -0.106335 0.148411 -0.225928 0.148513 -0.154885 0.155209 0.060674 0.141951 -0.141238 -0.032104 -0.077605 0.116584 -0.207390 0.146311 -0.109655 0.148768 -0.176330 0.149380 -0.380070 -0.385833</array>
                     <array dataType="xsd:double" dictRef="x:spin" size="85">0.912863 -0.032434 0.015246 0.015197 -0.032657 -0.011016 -0.012421 0.033064 0.000200 0.000444 -0.002305 -0.000250 -0.000398 -0.000614 -0.000276 -0.000455 -0.000677 -0.000047 0.000417 -0.000254 0.000001 0.000157 -0.000052 -0.000208 -0.000006 -0.000554 0.000036 0.002599 0.000077 -0.001096 0.001036 -0.000016 -0.001316 0.000302 0.003553 -0.001673 0.000065 0.000868 -0.000019 -0.000029 0.000587 -0.000976 0.000225 -0.000357 -0.000696 0.000010 0.000373 -0.000116 -0.000724 0.000060 -0.000464 -0.000066 0.000011 -0.000279 -0.000095 -0.000008 0.000005 -0.000162 0.000037 -0.001055 0.001088 0.000093 0.000987 0.000860 -0.000084 -0.001558 0.000122 0.000899 -0.000055 -0.000600 0.000055 -0.002186 0.000024 -0.000218 0.002850 0.001021 0.000929 0.000083 0.000002 -0.000090 0.000023 0.000206 0.000027 0.058227 0.053631</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="85">Ru P O O P C C C C C H H H H H H H H C C H C H C H C C H H C C H C H C C H C H H C C H C C H C H C H C C H C H C H C H C H H C C H C H C H C H C H C C C H C H C H C H Cl Cl</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="85">-0.732988 0.888252 0.150922 0.156182 0.896327 -0.267991 -0.263618 -0.085736 0.030292 0.030882 0.022704 0.022774 0.028218 0.031767 0.022636 0.028461 0.031940 0.026755 -0.013188 -0.005420 0.026905 -0.013228 0.026853 -0.014910 0.030538 -0.204829 -0.030752 0.010154 0.025620 -0.009634 -0.017513 0.025903 -0.031814 0.030162 -0.215198 -0.018228 0.024767 -0.016229 0.024963 0.025859 -0.018146 -0.018928 0.001922 -0.192976 -0.022934 0.024749 -0.018910 0.025127 -0.012091 0.025137 -0.196222 -0.014573 0.029933 -0.017967 0.025528 -0.008780 0.025795 -0.017615 0.025644 -0.023410 0.004714 0.029096 -0.016157 -0.011537 0.027312 -0.007899 0.026539 -0.014842 0.027404 -0.025717 0.023399 -0.202226 0.023698 -0.024923 -0.211911 -0.027088 0.025755 -0.013073 0.026910 -0.008368 0.026166 -0.018076 0.025856 0.013533 0.001595</array>
                  <array dataType="xsd:double" dictRef="x:spin" size="85">0.849522 -0.007048 0.015842 0.016512 -0.009013 -0.004228 -0.004986 0.019583 -0.001176 -0.001215 0.001649 -0.000093 -0.000284 -0.000379 -0.000087 -0.000315 -0.000398 0.000010 0.000110 -0.000098 -0.000014 0.000077 -0.000008 -0.000298 -0.000014 -0.000556 -0.000383 0.000013 -0.000045 -0.000564 0.000299 0.000054 -0.000445 0.000046 0.001538 -0.000451 -0.000020 0.000234 0.000032 0.000027 0.000266 -0.000199 0.000194 -0.001847 -0.000790 -0.000049 0.000120 -0.000020 -0.000394 -0.000028 -0.002046 -0.000587 -0.000025 -0.000167 -0.000051 -0.000027 0.000000 0.000042 0.000016 0.000199 0.000392 0.000005 -0.000693 0.000423 0.000037 -0.000916 -0.000068 0.000332 0.000038 -0.000770 -0.000056 -0.000376 0.000012 0.000032 0.001687 -0.000030 0.000147 0.000139 0.000039 -0.000121 -0.000013 0.000148 0.000025 0.067276 0.064276</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="85">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="85">Ru P O O P C C C C C H H H H H H H H C C H C H C H C C H H C C H C H C C H C H H C C H C C H C H C H C C H C H C H C H C H H C C H C H C H C H C H C C C H C H C H C H Cl Cl</array>
                     <array dataType="xsd:double" dictRef="o:na" size="85">16.3236 14.2646 8.3899 8.3737 14.2570 5.5957 5.5988 6.3948 6.2733 6.2754 0.8928 0.8976 0.8894 0.8841 0.8977 0.8874 0.8841 0.8520 6.1738 6.1399 0.8508 6.1632 0.8496 6.1488 0.8624 6.0524 6.0730 0.8661 0.8525 6.1260 6.1594 0.8531 6.1892 0.8610 5.9049 6.1448 0.8692 6.1943 0.8578 0.8512 6.1722 6.1884 0.8616 5.9429 6.1685 0.8577 6.1866 0.8522 6.1274 0.8531 6.1312 6.1087 0.8685 6.1881 0.8516 6.1095 0.8522 6.1882 0.8522 6.0754 0.8744 0.8625 6.1336 6.1855 0.8510 6.1063 0.8516 6.2259 0.8515 6.1549 0.8448 5.9393 0.8580 6.1412 6.0321 6.0776 0.8834 6.2074 0.8537 6.1097 0.8512 6.1763 0.8506 17.3801 17.3858</array>
                     <array dataType="xsd:double" dictRef="o:za" size="85">16.0000 15.0000 8.0000 8.0000 15.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 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 1.0000 1.0000 6.0000 6.0000 1.0000 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 17.0000 17.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="85">-0.3236 0.7354 -0.3899 -0.3737 0.7430 0.4043 0.4012 -0.3948 -0.2733 -0.2754 0.1072 0.1024 0.1106 0.1159 0.1023 0.1126 0.1159 0.1480 -0.1738 -0.1399 0.1492 -0.1632 0.1504 -0.1488 0.1376 -0.0524 -0.0730 0.1339 0.1475 -0.1260 -0.1594 0.1469 -0.1892 0.1390 0.0951 -0.1448 0.1308 -0.1943 0.1422 0.1488 -0.1722 -0.1884 0.1384 0.0571 -0.1685 0.1423 -0.1866 0.1478 -0.1274 0.1469 -0.1312 -0.1087 0.1315 -0.1881 0.1484 -0.1095 0.1478 -0.1882 0.1478 -0.0754 0.1256 0.1375 -0.1336 -0.1855 0.1490 -0.1063 0.1484 -0.2259 0.1485 -0.1549 0.1552 0.0607 0.1420 -0.1412 -0.0321 -0.0776 0.1166 -0.2074 0.1463 -0.1097 0.1488 -0.1763 0.1494 -0.3801 -0.3858</array>
                     <array dataType="xsd:double" dictRef="o:va" size="85">5.9710 3.8063 2.1175 2.1380 3.9065 3.7917 3.7988 3.9102 3.9597 3.9589 1.0141 1.0136 1.0082 1.0028 1.0142 1.0070 1.0029 0.9979 4.0333 3.9829 0.9934 3.9910 0.9930 3.9146 1.0034 3.8052 3.8321 0.9902 0.9920 3.9726 3.9835 0.9932 3.9281 1.0059 3.5704 3.9208 1.0090 4.0025 0.9981 0.9935 3.9826 3.9294 1.0334 3.8360 3.9208 1.0036 4.0056 0.9935 3.9723 0.9925 4.0198 3.8904 1.0059 3.9863 0.9947 3.9547 0.9923 4.0221 0.9946 3.8227 1.0189 1.0110 3.9079 4.0020 0.9934 3.9493 0.9928 4.0278 0.9970 3.8291 0.9953 3.5704 1.0134 3.8437 3.7910 3.8974 1.0153 4.0407 0.9947 3.9470 0.9918 3.9888 0.9934 1.0933 1.0888</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="85">5.3296 3.8056 2.1169 2.1373 3.9058 3.7916 3.7986 3.9093 3.9597 3.9589 1.0141 1.0136 1.0082 1.0028 1.0142 1.0070 1.0029 0.9979 4.0333 3.9829 0.9934 3.9910 0.9930 3.9146 1.0034 3.8052 3.8321 0.9902 0.9920 3.9726 3.9835 0.9932 3.9281 1.0059 3.5704 3.9208 1.0090 4.0025 0.9981 0.9935 3.9826 3.9294 1.0334 3.8360 3.9208 1.0036 4.0056 0.9935 3.9723 0.9925 4.0197 3.8904 1.0059 3.9863 0.9947 3.9547 0.9923 4.0221 0.9946 3.8227 1.0189 1.0110 3.9079 4.0020 0.9934 3.9493 0.9928 4.0278 0.9970 3.8291 0.9953 3.5704 1.0134 3.8437 3.7910 3.8974 1.0153 4.0407 0.9947 3.9470 0.9918 3.9888 0.9934 1.0857 1.0818</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="85">0.6414 0.0007 0.0006 0.0007 0.0006 0.0001 0.0002 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0076 0.0069</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="91">0.7784 0.5684 0.5931 0.8443 1.0482 1.0423 1.0432 0.8535 0.9501 1.4001 1.4147 1.0037 0.9628 0.9754 1.3368 0.9934 1.3352 0.9901 0.9895 0.9924 0.9679 0.9611 0.9935 0.9676 0.9609 0.9677 1.4561 1.4441 0.9615 1.4238 0.9641 1.4663 0.9786 1.2895 1.2939 0.9706 0.9639 1.4304 1.4428 0.9672 1.4513 1.0004 1.2518 1.3014 0.9697 1.4474 0.9739 0.9678 1.4590 1.4295 0.9614 1.3484 1.3185 0.9641 1.4580 0.9658 1.4489 0.9654 1.3237 1.3468 0.9746 1.4474 0.9655 1.4260 0.9634 1.4477 0.9674 1.4532 0.9624 0.9677 1.4561 1.3056 0.9654 1.4312 0.9638 1.4394 0.9741 1.4180 0.9642 1.2487 0.9686 1.2952 1.4414 1.3234 0.9935 1.4618 0.9675 1.4263 0.9641 1.4435 0.9660</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="91">0 1 0 2 0 3 0 4 0 83 0 84 1 50 1 71 1 74 2 5 3 6 4 25 4 34 4 43 5 7 5 8 6 7 6 9 7 10 8 11 8 12 8 13 9 14 9 15 9 16 17 18 18 19 18 26 19 20 19 21 21 22 21 23 23 24 23 25 25 26 26 27 28 29 29 30 29 37 30 31 30 32 32 33 32 34 34 35 35 36 35 37 37 38 39 40 40 41 40 48 41 42 41 43 43 44 44 45 44 46 46 47 46 48 48 49 50 51 50 59 51 52 51 53 53 54 53 55 55 56 55 57 57 58 57 59 59 60 61 62 62 63 62 71 63 64 63 65 65 66 65 67 67 68 67 69 69 70 69 71 72 73 73 74 73 81 74 75 75 76 75 77 77 78 77 79 79 80 79 81 81 82</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="tddft" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="excitedstates">
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">1</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.014148</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">169 184 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">189 189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.015612 0.010769 0.930981</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="3">0.12494944 0.10377151 0.96487365</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">2</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.028143</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="5">176 181 184 186 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="5">b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="5">189 189 189 189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="5">b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="5">0.010870 0.020990 0.037417 0.026901 0.833357</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="5">-0.10425931 0.14487767 0.19343587 -0.16401562 0.91288362</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">3</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.086482</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="2">186 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="2">b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="2">189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="2">b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="2">0.929944 0.032117</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="2">0.96433604 0.17921231</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">4</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.087528</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">189 189 189 189 188 188 188 188 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">190 191 196 197 190 191 193 196 197 198</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.180584 0.120643 0.014077 0.022639 0.149550 0.211703 0.072420 0.022536 0.015597 0.078263</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">-0.42495221 -0.34733643 0.11864646 0.15046403 -0.38671655 -0.46011185 -0.26911006 -0.15012022 0.12488609 -0.27975535</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">5</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.093157</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">173 174 175 182 183 185</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="6">b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="6">189 189 189 189 189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="6">b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="6">0.015199 0.012492 0.024152 0.040270 0.033064 0.823728</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.12328441 -0.11176929 -0.15540923 0.20067395 0.18183392 0.90759438</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">6</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.101850</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">189 189 167 169 172 176 177 181 182 184 187 188 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a b b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">190 191 189 189 189 189 189 189 189 189 189 190 193 204</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a b b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.016079 0.023421 0.011296 0.010840 0.020805 0.042520 0.019020 0.094266 0.024690 0.475030 0.069829 0.041076 0.029815 0.018519</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.12680475 0.15303872 0.10628416 -0.10411397 0.14423790 0.20620420 -0.13791302 -0.30702797 -0.15713138 -0.68922448 0.26425244 -0.20267105 0.17266943 0.13608511</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">7</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.103573</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">189 189 189 189 181 184 188 188 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">190 191 193 203 189 189 190 193 203 204</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.094429 0.157108 0.033368 0.031425 0.020801 0.114234 0.154153 0.094840 0.018544 0.064622</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">0.30729275 -0.39636835 0.18266985 -0.17727002 -0.14422432 -0.33798507 0.39262272 -0.30796167 0.13617754 -0.25420834</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">8</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.107459</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">189 189 189 189 189 188 188 188 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">a a a a a b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">190 191 193 196 197 190 191 193 196 198</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">a a a a a b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.296030 0.183428 0.013615 0.018599 0.027506 0.084685 0.150870 0.058298 0.013282 0.040534</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">0.54408637 0.42828526 -0.11668162 -0.13637962 -0.16584932 -0.29100740 -0.38841965 -0.24144944 -0.11524901 -0.20133031</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">9</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.109324</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">176 181 184 184 187 187 187 187 187 187 187 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a a a a a a b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">190 190 190 191 190 191 197 190 191 193 196 198</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a a a a a a b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.010854 0.013632 0.033783 0.011188 0.179763 0.056250 0.014125 0.200213 0.166081 0.030511 0.015692 0.063900</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.10418125 0.11675576 0.18380129 0.10577389 -0.42398449 -0.23717109 0.11885012 0.44745177 0.40753045 0.17467343 0.12526849 0.25278468</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">10</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.112294</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="10">170 171 175 176 178 180 181 182 183 185</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="10">b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="10">189 189 189 189 189 189 189 189 189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="10">b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="10">0.015604 0.023577 0.065373 0.021356 0.016658 0.051639 0.013580 0.333343 0.299385 0.091306</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="10">-0.12491501 -0.15354796 -0.25568174 0.14613782 -0.12906629 -0.22724109 -0.11653409 0.57735825 0.54716110 -0.30216854</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">11</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.112832</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">181 184 187 187 187 187 187 187 187 187 187 187 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">191 191 190 191 193 203 190 191 193 197 199 203 204</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.011634 0.026842 0.040096 0.145032 0.027112 0.022085 0.117204 0.043439 0.154275 0.010683 0.012040 0.021580 0.083824</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">0.10785954 0.16383555 0.20023909 -0.38083045 0.16465750 -0.14860955 -0.34235095 0.20841986 0.39277810 -0.10335689 0.10972501 -0.14690185 0.28952392</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">12</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.115535</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">185 188 188 169 172 174 176 177 178 180 181 182 183 184 187 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a b b b b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">190 190 191 189 189 189 189 189 189 189 189 189 189 189 189 189 190</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a b b b b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.011888 0.061970 0.020243 0.027463 0.035237 0.055444 0.032902 0.125050 0.023249 0.033926 0.029063 0.128841 0.231591 0.030604 0.013789 0.013247 0.010885</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.10903302 0.24893796 0.14227817 -0.16572106 -0.18771443 -0.23546547 -0.18138888 0.35362439 0.15247546 -0.18418938 0.17047960 -0.35894402 0.48123913 -0.17493988 -0.11742792 0.11509365 0.10432964</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">13</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.117418</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">185 185 188 188 188 188 189 179 181 182 183 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a a b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">190 191 190 191 196 197 191 189 189 189 189 190 193</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a a b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.048705 0.032128 0.190331 0.123027 0.010907 0.017527 0.020971 0.019581 0.065937 0.062383 0.105606 0.033074 0.021338</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">0.22069116 0.17924405 0.43626921 0.35075276 -0.10443524 -0.13239064 0.14481232 0.13993386 -0.25678253 0.24976495 -0.32497021 0.18186377 -0.14607650</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">14</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.119857</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">188 172 174 176 177 178 179 181 182 183 184</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">190 189 189 189 189 189 189 189 189 189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.013185 0.043140 0.011533 0.067380 0.127284 0.019398 0.018759 0.057383 0.225026 0.142129 0.208358</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.11482397 -0.20770265 -0.10739048 -0.25957707 0.35676815 0.13927526 0.13696249 0.23954829 0.47436923 -0.37700053 -0.45646279</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">15</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.120964</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">188 171 172 174 177 178 179 180 181 182 184</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">190 189 189 189 189 189 189 189 189 189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.030866 0.027460 0.039228 0.024478 0.024759 0.010227 0.132255 0.180456 0.374476 0.019549 0.033712</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.17568590 -0.16571001 -0.19806180 -0.15645411 0.15734878 0.10113106 0.36366820 -0.42480105 -0.61194449 -0.13981805 0.18360955</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">16</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.122841</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">185 188 188 188 186 186 186 186 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="9">a a a a b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="9">192 192 193 194 190 191 192 194 192</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="9">a a a a b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="9">0.046257 0.414199 0.013784 0.023741 0.014549 0.013069 0.325918 0.022033 0.020399</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">-0.21507395 0.64358288 0.11740452 0.15407984 0.12061947 -0.11432117 -0.57089202 0.14843553 -0.14282643</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">17</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.125725</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">188 171 173 174 175 176 178 179 180 181 182 183</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">190 189 189 189 189 189 189 189 189 189 189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.013808 0.011561 0.031930 0.015257 0.033878 0.034922 0.051397 0.127952 0.393862 0.064417 0.016120 0.117021</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">-0.11750690 -0.10752140 -0.17869019 0.12352111 0.18405960 -0.18687307 0.22670902 0.35770375 0.62758456 -0.25380549 0.12696324 0.34208292</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">18</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.126666</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="9">171 173 174 176 177 178 179 180 181</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="9">b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="9">189 189 189 189 189 189 189 189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="9">b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="9">0.062371 0.013974 0.022907 0.056663 0.192826 0.145526 0.135031 0.127161 0.147607</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="9">0.24974188 0.11821059 -0.15135119 -0.23804027 0.43911940 -0.38147844 -0.36746526 0.35659606 -0.38419682</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">19</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.128035</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">188 188 189 189 189 189 169 178 179 181 188 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a a a a a b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">190 191 190 191 193 203 189 189 189 189 190 193 204</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a a a a a b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.029852 0.015014 0.082462 0.082027 0.014344 0.010097 0.014428 0.137894 0.291536 0.055803 0.074252 0.038435 0.014522</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.17277770 -0.12253143 -0.28716176 0.28640403 -0.11976788 0.10048140 -0.12011776 0.37134015 -0.53994081 -0.23622685 0.27249166 -0.19604939 -0.12050553</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">20</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.128509</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">188 188 189 189 189 189 169 171 178 179 182 188 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">190 191 190 191 193 203 189 189 189 189 189 190 193 204</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.041241 0.027499 0.083543 0.079948 0.014834 0.010515 0.012296 0.010962 0.345637 0.095183 0.013158 0.076533 0.040010 0.011637</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.20307820 0.16582808 0.28903776 -0.28275073 0.12179597 -0.10254254 -0.11088847 -0.10469907 0.58790897 -0.30851740 0.11470907 -0.27664552 0.20002477 0.10787681</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">21</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.130812</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">181 184 184 187 187 187 187 170 173 176 177 179 187 187 187 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">190 190 191 190 191 193 203 189 189 189 189 189 190 193 203 204</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.012098 0.028554 0.017381 0.188393 0.087747 0.021288 0.025566 0.015394 0.010417 0.044843 0.026468 0.016144 0.153065 0.054962 0.012386 0.040848</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.10998880 -0.16898026 0.13183647 0.43404293 -0.29622044 0.14590407 -0.15989444 0.12407250 0.10206247 -0.21176125 -0.16268892 -0.12706034 0.39123565 -0.23444069 0.11129324 -0.20210771</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">22</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.131586</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="13">187 187 169 170 172 175 176 177 179 180 184 187 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="13">a a b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="13">190 191 189 189 189 189 189 189 189 189 189 190 193</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="13">a a b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="13">0.011957 0.020993 0.014615 0.011406 0.013039 0.056022 0.403308 0.197403 0.057513 0.073850 0.011268 0.015300 0.010775</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="13">-0.10935014 0.14488933 0.12089244 0.10679806 -0.11418946 0.23668887 -0.63506519 -0.44430099 -0.23981953 -0.27175297 -0.10615113 -0.12369160 0.10380104</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">23</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.132232</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">185 187 188 188 188 188 170 173 174 175 177 178 179 180 187 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">191 191 190 191 193 203 189 189 189 189 189 189 189 189 191 193</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.012111 0.026056 0.048592 0.120959 0.018400 0.013203 0.090538 0.189264 0.096098 0.022923 0.025923 0.042049 0.024189 0.046685 0.015352 0.013007</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.11004987 -0.16141820 -0.22043621 0.34779115 -0.13564488 0.11490581 -0.30089457 -0.43504443 0.30999751 0.15140375 0.16100763 -0.20505813 -0.15552726 -0.21606823 -0.12390134 -0.11404848</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">24</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.134958</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">185 185 187 188 188 188 188 170 171 172 173 174 175 178 179 180 185</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">190 191 191 190 191 193 203 189 189 189 189 189 189 189 189 189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.013033 0.025117 0.025854 0.115469 0.177651 0.030101 0.019622 0.041925 0.029770 0.026048 0.089642 0.073344 0.052606 0.010494 0.019560 0.020689 0.020401</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.11416069 -0.15848415 -0.16079056 0.33980749 -0.42148632 0.17349728 -0.14007952 -0.20475528 0.17254022 0.16139366 -0.29940304 0.27082168 0.22936016 0.10243870 0.13985713 -0.14383667 0.14283230</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">25</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.135250</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">187 187 168 169 170 173 175 176 177 180 182 183 187 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a b b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">190 191 189 189 189 189 189 189 189 189 189 189 191 192</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a b b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.015330 0.024971 0.042138 0.013520 0.037053 0.040400 0.509669 0.099125 0.050508 0.014092 0.032591 0.013388 0.016261 0.012327</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.12381265 0.15802283 0.20527615 0.11627399 0.19249165 0.20099702 0.71391113 0.31484055 0.22474010 -0.11870962 0.18053102 0.11570772 0.12751801 0.11102630</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">26</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.137662</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">184 184 187 187 188 189 169 171 173 174 175 176 177 178 187 187 187 187 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="19">a a a a a a b b b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="19">190 191 190 191 191 192 189 189 189 189 189 189 189 189 190 191 193 198 192</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="19">a a a a a a b b b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="19">0.013424 0.010897 0.067017 0.062205 0.011723 0.011999 0.011973 0.040170 0.104794 0.053293 0.044339 0.020142 0.021356 0.042868 0.026481 0.052871 0.022091 0.012626 0.213496</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">-0.11586251 -0.10438867 0.25887559 0.24940886 -0.10827392 -0.10953902 -0.10941919 -0.20042350 -0.32371941 0.23085208 -0.21056781 -0.14192355 0.14613549 -0.20704692 0.16272982 0.22993757 0.14863106 0.11236613 0.46205574</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">27</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.139089</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">187 189 168 170 171 172 173 174 175 176 177 178 180 187 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a b b b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">191 192 189 189 189 189 189 189 189 189 189 189 189 191 192</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a b b b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.012560 0.024315 0.027291 0.023523 0.029977 0.124897 0.063678 0.233925 0.046609 0.047787 0.084858 0.018724 0.010442 0.011340 0.130740</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.11207146 -0.15593373 0.16519848 -0.15337217 -0.17313783 -0.35340805 -0.25234461 -0.48365778 0.21589133 0.21860209 -0.29130395 -0.13683592 0.10218511 -0.10648850 0.36158009</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">28</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.139378</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">187 187 189 168 171 172 173 174 177 178 187 187 187 188 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a b b b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">190 191 192 189 189 189 189 189 189 189 190 191 193 191 192 194</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a b b b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.040180 0.032496 0.068532 0.018052 0.039221 0.023587 0.079544 0.038210 0.011702 0.027606 0.014369 0.031935 0.012196 0.018500 0.399185 0.010749</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">-0.20044957 -0.18026782 -0.26178606 -0.13435952 0.19804186 0.15358042 0.28203621 0.19547490 0.10817786 0.16615025 -0.11987254 -0.17870257 -0.11043428 0.13601379 0.63181054 -0.10367922</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">29</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.141193</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">188 188 168 169 170 171 172 173 174 176 177 178 179 182</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a b b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">190 191 189 189 189 189 189 189 189 189 189 189 189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a b b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.015762 0.018013 0.060297 0.016404 0.039790 0.193764 0.269618 0.020730 0.181226 0.017305 0.014098 0.011112 0.016145 0.018459</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">0.12554544 -0.13421278 -0.24555426 0.12807782 0.19947434 -0.44018588 -0.51924725 0.14397798 0.42570647 0.13154878 0.11873373 -0.10541519 -0.12706450 -0.13586235</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">30</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.143022</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">187 167 168 169 170 171 172 173 174 175 178 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">191 189 189 189 189 189 189 189 189 189 189 191</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.010038 0.011374 0.116913 0.232537 0.205335 0.057897 0.101847 0.019739 0.019063 0.041191 0.039909 0.010886</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">0.10018777 0.10664779 0.34192607 0.48222041 -0.45313869 0.24061720 -0.31913515 0.14049515 0.13806763 -0.20295484 0.19977187 0.10433749</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">31</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.143812</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">168 169 171 172 173 176</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="6">b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="6">189 189 189 189 189 189</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="6">b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="6">0.431474 0.011479 0.201044 0.066000 0.049686 0.035928</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">-0.65686667 -0.10713951 0.44837958 -0.25690487 -0.22290412 0.18954804</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">32</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.144234</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="14">174 181 182 183 183 184 184 186 182 182 183 183 183 184</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="14">a a a a a a a a b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="14">196 197 193 191 193 191 193 191 191 193 190 191 193 191</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="14">a a a a a a a a b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="14">0.011214 0.010368 0.010302 0.037999 0.083958 0.037283 0.010562 0.017188 0.020323 0.018947 0.014194 0.057163 0.016000 0.040802</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="14">-0.10589806 -0.10182540 -0.10150119 -0.19493261 -0.28975542 -0.19308730 -0.10276938 0.13110327 0.14255979 -0.13764696 0.11913686 -0.23908800 0.12649212 -0.20199479</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">33</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.144638</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">180 181 183 184 184 186 187 169 171 172 180 181 183 184 184 184 185 185</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">190 190 194 190 194 190 190 189 189 189 190 190 198 190 194 198 190 193</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.024040 0.010579 0.010172 0.011131 0.018628 0.059359 0.014556 0.021450 0.011555 0.010473 0.013505 0.020365 0.010123 0.011338 0.019551 0.013306 0.055180 0.013864</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">-0.15504899 -0.10285433 0.10085682 -0.10550200 -0.13648613 -0.24363772 -0.12064752 -0.14645739 -0.10749400 0.10233930 -0.11621231 -0.14270610 -0.10061415 -0.10648156 -0.13982614 0.11535181 -0.23490398 0.11774711</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">34</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.144933</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="24">175 178 181 181 182 182 183 184 184 184 186 186 186 186 169 171 172 181 182 182 184 184 185 185</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="24">a a a a a a a a a a a a a a b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="24">197 204 191 196 191 200 191 191 193 196 191 193 196 197 189 189 189 200 191 193 193 196 191 193</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="24">a a a a a a a a a a a a a a b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="24">0.010243 0.010347 0.011135 0.011612 0.011826 0.010385 0.017017 0.010949 0.015258 0.012200 0.033214 0.011670 0.014087 0.011507 0.011620 0.028673 0.040207 0.013016 0.023632 0.020255 0.045194 0.011128 0.011774 0.025470</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="24">-0.10120835 0.10171782 0.10552467 0.10776130 -0.10874542 0.10190637 -0.13044890 0.10463936 -0.12352412 0.11045139 -0.18224640 0.10802690 -0.11868794 -0.10727247 -0.10779530 0.16933033 -0.20051805 0.11408896 0.15372568 0.14231976 0.21258975 -0.10548726 -0.10850666 -0.15959192</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">35</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.146051</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">173 177 179 180 184 185 186 187 173 176 176 176 180 181 181 183 184 185 185</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="19">a a a a a a a a b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="19">190 199 202 196 194 190 194 194 190 190 195 199 197 190 196 190 194 190 194</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="19">a a a a a a a a b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="19">0.028777 0.015037 0.010877 0.010391 0.017081 0.022337 0.017936 0.018026 0.026521 0.015213 0.013733 0.013626 0.010986 0.015417 0.012987 0.016797 0.024473 0.012172 0.021524</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">0.16963774 0.12262401 0.10429126 0.10193407 -0.13069363 -0.14945416 -0.13392440 -0.13425932 -0.16285145 -0.12334235 -0.11718620 0.11672950 0.10481452 0.12416363 -0.11396065 0.12960197 -0.15643785 0.11032718 -0.14671124</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">36</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.146818</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="28">173 173 175 179 179 179 179 180 183 183 184 184 184 184 186 173 173 175 179 179 179 181 183 183 184 184 184 185</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="28">a a a a a a a a a a a a a a a b b b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="28">194 195 194 194 198 202 203 194 194 195 190 194 195 197 195 194 195 194 194 197 202 194 194 195 194 195 196 195</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="28">a a a a a a a a a a a a a a a b b b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="28">0.021560 0.019356 0.012396 0.027224 0.014686 0.026501 0.012101 0.014692 0.012008 0.011944 0.010900 0.016892 0.028263 0.010380 0.011597 0.025123 0.016118 0.015217 0.021773 0.011723 0.037859 0.014766 0.022702 0.014987 0.022225 0.028552 0.010054 0.010421</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="28">0.14683272 -0.13912750 -0.11133946 0.16499797 0.12118556 -0.16279167 -0.11000550 -0.12121229 -0.10958036 0.10928956 -0.10440445 0.12996789 -0.16811590 -0.10188360 -0.10769103 -0.15850205 -0.12695800 -0.12335604 0.14755641 0.10827093 -0.19457442 -0.12151446 -0.15067254 -0.12241951 0.14908071 0.16897467 -0.10027094 0.10208319</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">37</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.147642</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="19">174 174 180 182 183 183 183 183 168 169 172 174 180 182 182 183 183 184 184</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="19">a a a a a a a a b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="19">191 193 200 200 193 195 196 197 189 189 191 191 200 196 200 195 196 195 196</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="19">a a a a a a a a b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="19">0.022920 0.043758 0.010195 0.015096 0.018425 0.013574 0.016115 0.010243 0.010696 0.013770 0.021033 0.023914 0.011232 0.011639 0.010326 0.015470 0.018075 0.013205 0.010282</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="19">-0.15139255 -0.20918422 0.10096841 -0.12286652 -0.13573688 -0.11650583 -0.12694552 0.10120554 -0.10342119 0.11734415 0.14502809 -0.15464242 0.10598108 -0.10788224 0.10161485 0.12437879 0.13444174 0.11491470 0.10139881</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">38</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.149893</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">168 169 170 171 172 173 174 177 178 182 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">b b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">189 189 189 189 189 189 189 189 189 189 192</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">b b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.052918 0.366368 0.019613 0.018200 0.075516 0.069768 0.100620 0.016803 0.012406 0.012845 0.108170</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.23003976 0.60528372 0.14004783 -0.13490919 0.27480235 -0.26413638 -0.31720595 0.12962522 0.11138009 -0.11333539 -0.32889197</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">39</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.150749</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">187 189 168 169 170 171 173 175 186 187 187 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">192 192 189 189 189 189 189 189 192 190 192 194</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.021789 0.048631 0.027544 0.055774 0.144817 0.010409 0.092897 0.021868 0.022734 0.016960 0.410086 0.017057</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">-0.14761052 -0.22052362 -0.16596430 -0.23616485 -0.38054860 -0.10202609 0.30479049 0.14787894 0.15077933 0.13022973 -0.64037993 0.13060072</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">40</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.151439</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">189 168 170 171 172 173 175 186 187 187 187</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a b b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">192 189 189 189 189 189 189 192 191 192 194</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a b b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.120109 0.075873 0.123872 0.136249 0.034320 0.026317 0.036596 0.011985 0.022652 0.234939 0.012284</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">-0.34656757 -0.27545044 -0.35195466 -0.36911930 0.18525573 0.16222399 0.19130028 -0.10947745 0.15050601 0.48470495 -0.11083251</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">41</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.152269</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="6">189 168 170 188 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="6">a b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="6">192 189 189 190 191 193</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="6">a b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="6">0.202466 0.020655 0.046169 0.077632 0.333343 0.224181</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="6">0.44996198 -0.14371748 -0.21487001 -0.27862464 0.57735858 -0.47347787</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">42</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.153341</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="7">189 168 170 188 188 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="7">a b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="7">192 189 189 190 191 192 193</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="7">a b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="7">0.421114 0.017607 0.074893 0.027595 0.119067 0.114812 0.126882</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="7">0.64893331 -0.13268978 -0.27366670 0.16611686 -0.34506102 0.33883850 0.35620464</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">43</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.158566</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="3">188 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="3">b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="3">192 193 194</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="3">b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="3">0.025073 0.025709 0.820035</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="3">-0.15834309 0.16034137 -0.90555787</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">44</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.159099</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="18">182 182 183 185 185 186 186 186 188 188 161 166 167 185 186 186 186 186</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="18">a a a a a a a a a a b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="18">190 191 190 190 191 190 191 192 190 191 189 189 189 192 190 191 193 198</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="18">a a a a a a a a a a b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="18">0.024988 0.010091 0.011261 0.111915 0.044205 0.068462 0.019878 0.014956 0.107353 0.054907 0.010510 0.023226 0.073252 0.028410 0.086045 0.080050 0.012486 0.011180</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="18">0.15807568 0.10045579 -0.10611915 -0.33453730 -0.21024884 -0.26165223 -0.14098900 -0.12229555 0.32764724 0.23432215 -0.10251698 -0.15240236 0.27065017 0.16855200 0.29333386 0.28293080 0.11174052 0.10573406</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">45</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.160783</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="16">185 186 186 186 187 188 188 161 163 166 167 171 185 186 186 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="16">a a a a a a a b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="16">192 190 191 192 192 190 192 189 189 189 189 192 192 190 192 195</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="16">a a a a a a a b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="16">0.022160 0.052435 0.054268 0.024071 0.036980 0.014233 0.055375 0.024147 0.016453 0.049556 0.243356 0.010623 0.047035 0.022991 0.016909 0.027374</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="16">0.14886302 0.22898762 0.23295587 -0.15514679 -0.19230219 -0.11930349 0.23531976 -0.15539215 0.12827018 -0.22261270 0.49331078 0.10306907 0.21687600 -0.15162800 0.13003518 0.16545240</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">46</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.161565</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="12">181 184 186 187 187 189 166 167 186 187 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="12">a a a a a a b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="12">192 192 192 192 194 193 189 189 190 192 193 195</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="12">a a a a a a b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="12">0.013727 0.031047 0.013367 0.464586 0.018636 0.010670 0.012186 0.055309 0.023137 0.035036 0.011309 0.098342</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="12">-0.11716274 -0.17620272 -0.11561575 0.68160529 0.13651240 0.10329598 -0.11038949 0.23517958 -0.15210692 -0.18718025 0.10634366 -0.31359457</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">47</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.161663</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="11">184 185 186 187 189 189 185 188 188 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="11">a a a a a a b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="11">192 191 191 192 191 193 193 193 195 196 198</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="11">a a a a a a b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="11">0.015945 0.011740 0.014333 0.224641 0.015686 0.031808 0.010962 0.038725 0.310582 0.014624 0.011952</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="11">0.12627407 0.10835135 -0.11971930 -0.47396328 0.12524209 0.17834704 -0.10469862 0.19678736 -0.55729917 -0.12093172 -0.10932746</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">48</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.162319</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="15">175 185 185 186 186 187 188 189 167 185 186 186 186 188 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="15">a a a a a a a a b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="15">190 190 191 190 191 190 192 193 189 190 190 191 192 195 196</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="15">a a a a a a a a b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="15">0.010331 0.135167 0.035527 0.166344 0.045965 0.017342 0.012115 0.026975 0.028093 0.021428 0.014879 0.036368 0.014007 0.080519 0.025605</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="15">-0.10164171 -0.36765066 -0.18848585 0.40785270 0.21439463 0.13168920 0.11006921 0.16423998 -0.16761080 0.14638297 0.12198109 0.19070318 0.11835193 -0.28375909 0.16001523</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">49</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.162573</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="8">176 181 186 189 189 177 186 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="8">a a a a a b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="8">193 193 190 191 193 191 191 195</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="8">a a a a a b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="8">0.016091 0.021833 0.012732 0.096700 0.530012 0.018727 0.012824 0.050770</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="8">-0.12684933 0.14776135 -0.11283480 0.31096668 0.72801947 -0.13684839 -0.11324470 0.22532231</array>
                     </module>
                     <module cmlx:templateRef="root">
                        <scalar dataType="xsd:integer" dictRef="o:serial">50</scalar>
                        <scalar dataType="xsd:double" dictRef="o:totalEnergy" units="nonsi:hartree">0.163679</scalar>
                        <array dataType="xsd:integer" dictRef="o:occOrbitalNumber" size="17">177 177 181 184 185 186 188 189 177 180 180 181 185 186 186 186 188</array>
                        <array dataType="xsd:string" dictRef="o:occOrbitalLabel" size="17">a a a a a a a a b b b b b b b b b</array>
                        <array dataType="xsd:integer" dictRef="o:virtOrbitalNumber" size="17">190 193 191 191 191 191 191 193 191 190 191 191 190 190 191 192 196</array>
                        <array dataType="xsd:string" dictRef="o:virtOrbitalLabel" size="17">a a a a a a a a b b b b b b b b b</array>
                        <array dataType="xsd:double" dictRef="o:occEnergy" size="17">0.011975 0.010449 0.033485 0.011139 0.069823 0.054127 0.054492 0.030422 0.010833 0.012780 0.016229 0.013066 0.011672 0.190433 0.014171 0.016245 0.021231</array>
                        <array dataType="xsd:double" dictRef="o:coeff" size="17">0.10942869 -0.10221975 0.18298906 -0.10554142 0.26424079 0.23265249 -0.23343533 -0.17441814 -0.10408163 0.11304885 -0.12739197 0.11430595 -0.10803851 0.43638644 0.11904205 0.12745638 -0.14570734</array>
                     </module>
                  </module>
                  <module cmlx:templateRef="absorptionspec">
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="o:transition"
                            size="50">0-2A  -&gt;  1-2A|0-2A  -&gt;  2-2A|0-2A  -&gt;  3-2A|0-2A  -&gt;  4-4A|0-2A  -&gt;  5-2A|0-2A  -&gt;  6-2A|0-2A  -&gt;  7-4A|0-2A  -&gt;  8-2A|0-2A  -&gt;  9-4A|0-2A  -&gt; 10-2A|0-2A  -&gt; 11-4A|0-2A  -&gt; 12-2A|0-2A  -&gt; 13-2A|0-2A  -&gt; 14-2A|0-2A  -&gt; 15-2A|0-2A  -&gt; 16-4A|0-2A  -&gt; 17-2A|0-2A  -&gt; 18-2A|0-2A  -&gt; 19-2A|0-2A  -&gt; 20-2A|0-2A  -&gt; 21-2A|0-2A  -&gt; 22-2A|0-2A  -&gt; 23-2A|0-2A  -&gt; 24-2A|0-2A  -&gt; 25-2A|0-2A  -&gt; 26-2A|0-2A  -&gt; 27-2A|0-2A  -&gt; 28-2A|0-2A  -&gt; 29-2A|0-2A  -&gt; 30-2A|0-2A  -&gt; 31-2A|0-2A  -&gt; 32-4A|0-2A  -&gt; 33-4A|0-2A  -&gt; 34-4A|0-2A  -&gt; 35-4A|0-2A  -&gt; 36-4A|0-2A  -&gt; 37-4A|0-2A  -&gt; 38-2A|0-2A  -&gt; 39-2A|0-2A  -&gt; 40-2A|0-2A  -&gt; 41-2A|0-2A  -&gt; 42-2A|0-2A  -&gt; 43-2A|0-2A  -&gt; 44-4A|0-2A  -&gt; 45-2A|0-2A  -&gt; 46-2A|0-2A  -&gt; 47-2A|0-2A  -&gt; 48-4A|0-2A  -&gt; 49-2A|0-2A  -&gt; 50-4A</array>
                     <array dataType="xsd:double"
                            dictRef="o:energyev"
                            size="50"
                            units="nonsi:electronvolt">0.384995 0.765812 2.353294 2.381756 2.534920 2.771469 2.818371 2.924097 2.974869 3.055664 3.070317 3.143871 3.195096 3.261467 3.291603 3.342683 3.421151 3.446754 3.484003 3.496906 3.559569 3.580650 3.598226 3.672404 3.680338 3.745980 3.784809 3.792663 3.842048 3.891826 3.913333 3.924820 3.935800 3.943830 3.974258 3.995113 4.017537 4.078807 4.102087 4.120874 4.143449 4.172615 4.314810 4.329298 4.375124 4.396405 4.399072 4.416921 4.423825 4.453938</array>
                     <array dataType="xsd:double"
                            dictRef="o:energy"
                            size="50"
                            units="nonsi:cm-1">3105.2 6176.7 18980.6 19210.2 20445.5 22353.4 22731.7 23584.4 23993.9 24645.6 24763.8 25357.0 25770.2 26305.5 26548.6 26960.6 27593.4 27799.9 28100.4 28204.4 28709.9 28879.9 29021.7 29619.9 29683.9 30213.4 30526.5 30589.9 30988.2 31389.7 31563.2 31655.8 31744.4 31809.1 32054.6 32222.8 32403.6 32897.8 33085.6 33237.1 33419.2 33654.4 34801.3 34918.1 35287.8 35459.4 35480.9 35624.9 35680.6 35923.4</array>
                     <array dataType="xsd:double" dictRef="o:wavelength" size="50">3220.4 1619.0 526.9 520.6 489.1 447.4 439.9 424.0 416.8 405.8 403.8 394.4 388.0 380.1 376.7 370.9 362.4 359.7 355.9 354.6 348.3 346.3 344.6 337.6 336.9 331.0 327.6 326.9 322.7 318.6 316.8 315.9 315.0 314.4 312.0 310.3 308.6 304.0 302.2 300.9 299.2 297.1 287.3 286.4 283.4 282.0 281.8 280.7 280.3 278.4</array>
                     <array dataType="xsd:double" dictRef="o:fosc" size="50">0.000233312 0.000398182 0.026912876 0.000188586 0.002135053 0.014848327 0.003205353 0.000507785 0.000052275 0.001583047 0.000105570 0.008533425 0.003013743 0.012349861 0.011484122 0.000133628 0.000230443 0.002780101 0.000454885 0.002345790 0.002577218 0.000705048 0.000357145 0.004439492 0.007225625 0.000962941 0.009448070 0.020703527 0.004524003 0.002172305 0.001657835 0.000304123 0.000378472 0.000674408 0.000035317 0.000074677 0.000009618 0.002892782 0.001728226 0.008535915 0.015422245 0.040992982 0.002379950 0.000997321 0.000829981 0.000043080 0.001126515 0.005159298 0.002688667 0.003638926</array>
                     <array dataType="xsd:double" dictRef="o:t2" size="50">0.02474 0.02122 0.46679 0.00323 0.03438 0.21868 0.04642 0.00709 0.00072 0.02115 0.00140 0.11079 0.03850 0.15456 0.14241 0.00163 0.00275 0.03292 0.00533 0.02738 0.02955 0.00804 0.00405 0.04934 0.08014 0.01049 0.10189 0.22281 0.04806 0.02278 0.01729 0.00316 0.00393 0.00698 0.00036 0.00076 0.00010 0.02895 0.01720 0.08455 0.15192 0.40100 0.02251 0.00940 0.00774 0.00040 0.01045 0.04768 0.02481 0.03335</array>
                     <array dataType="xsd:double" dictRef="o:tx" size="50">0.11471 0.02769 0.29478 0.02916 0.10347 -0.04575 -0.02485 0.04790 0.01265 -0.01498 0.02144 -0.17134 -0.05127 -0.09809 -0.02992 0.00070 0.02958 -0.04597 0.01145 0.11061 0.14560 -0.05047 0.00667 -0.10790 0.18988 -0.06533 -0.16832 -0.18652 0.04815 0.09577 -0.01247 0.04057 -0.05592 -0.05544 0.00723 -0.02416 0.00756 0.05943 0.05480 0.13391 -0.14903 -0.33088 0.00147 -0.06778 -0.00326 -0.00507 0.02069 0.20682 -0.11845 0.05787</array>
                     <array dataType="xsd:double" dictRef="o:ty" size="50">0.04220 -0.12817 0.28591 0.02233 0.11456 -0.36829 -0.16543 0.00091 0.01528 -0.14158 -0.00343 0.28356 -0.15876 0.29417 0.37271 0.02573 0.00358 0.12577 -0.05150 0.05918 0.06252 0.04570 -0.05728 -0.16224 0.11873 -0.07850 0.03635 -0.22528 0.18923 0.09442 0.02974 0.01337 -0.01192 0.05728 0.00280 -0.00367 0.00600 -0.14942 0.08208 0.07747 -0.14899 -0.21431 -0.08272 -0.01738 0.08793 0.01926 0.05475 -0.05841 -0.08388 0.11298</array>
                     <array dataType="xsd:double" dictRef="o:tz" size="50">0.09898 -0.06347 -0.54603 -0.04339 -0.10271 -0.28452 -0.13578 -0.06923 -0.01799 0.02961 0.03053 0.03201 -0.10327 0.24167 0.05102 -0.03113 -0.04315 0.12244 -0.05046 0.10791 -0.06667 0.05832 -0.02693 0.10667 -0.17316 -0.00787 0.26877 0.37050 0.09968 0.06853 0.12748 0.03658 -0.02560 0.02502 -0.01739 0.01289 -0.00212 -0.05557 -0.08635 -0.24620 0.32790 0.49556 0.12518 -0.06713 0.00062 0.00185 -0.08383 -0.03860 0.06116 0.13128</array>
                  </module>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy" units="nonsi:hartree">-3431.350167142710</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-34.938078152 34.225578385 -0.712499767 -28.666930764 28.213388850 -0.453541914 63.192435957 -62.017750463 1.174685494</array>
                  <scalar dataType="xsd:string" dictRef="o:dipolemethod">SCF</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.446804132</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.677483848</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
