<?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:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <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">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-04-05T23:16:35.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.647644366</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.647644366317126</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="2.41191114"
                        xFract="0.16666667"
                        y3="1.39251755"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="4.82382213"
                        xFract="0.33333333"
                        y3="2.78503501"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="4.82382218"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="7.23573332"
                        xFract="0.66666667"
                        y3="1.39251755"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="9.64764432"
                        xFract="0.83333333"
                        y3="2.78503501"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.41191109"
                        xFract="0.0000"
                        y3="4.17755255"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="4.82382223"
                        xFract="0.16666667"
                        y3="5.5700701"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="7.23573323"
                        xFract="0.33333333"
                        y3="6.96258756"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="7.23573327"
                        xFract="0.5000"
                        y3="4.17755255"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="9.64764441"
                        xFract="0.66666667"
                        y3="5.5700701"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="12.05955541"
                        xFract="0.83333333"
                        y3="6.96258756"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="1.60794076"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="1.60794071"
                        xFract="0.0000"
                        y3="2.78503501"
                        yFract="0.33333333"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="4.0198518"
                        xFract="0.33333333"
                        y3="1.39251755"
                        yFract="0.16666667"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.43176294"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a17"
                        x3="6.43176289"
                        xFract="0.5000"
                        y3="2.78503501"
                        yFract="0.33333333"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="8.84367399"
                        xFract="0.83333333"
                        y3="1.39251755"
                        yFract="0.16666667"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="4.01985185"
                        xFract="0.16666667"
                        y3="4.17755255"
                        yFract="0.5000"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="4.0198518"
                        xFract="0.0000"
                        y3="6.96258756"
                        yFract="0.83333333"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a21"
                        x3="6.43176289"
                        xFract="0.33333333"
                        y3="5.5700701"
                        yFract="0.66666667"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a22"
                        x3="8.84367403"
                        xFract="0.66666667"
                        y3="4.17755255"
                        yFract="0.5000"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a23"
                        x3="8.84367399"
                        xFract="0.5000"
                        y3="6.96258756"
                        yFract="0.83333333"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a24"
                        x3="11.25558508"
                        xFract="0.83333333"
                        y3="5.5700701"
                        yFract="0.66666667"
                        z3="2.2739716"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a25"
                        x3="0.79989613"
                        xFract="0.00007168"
                        y3="1.38426295"
                        yFract="0.1656787"
                        z3="4.5051872"
                        zFract="0.22525936"/>
                  <atom elementType="Pd"
                        id="a26"
                        x3="8.03808304"
                        xFract="0.33400506"
                        y3="8.34107346"
                        yFract="0.99832059"
                        z3="4.5093678"
                        zFract="0.22546839"/>
                  <atom elementType="Pd"
                        id="a27"
                        x3="3.21054575"
                        xFract="0.16685096"
                        y3="2.77271373"
                        yFract="0.33185863"
                        z3="4.5102268"
                        zFract="0.22551134"/>
                  <atom elementType="Pd"
                        id="a28"
                        x3="5.62154716"
                        xFract="0.49953931"
                        y3="1.38939842"
                        yFract="0.16629335"
                        z3="4.5059364"
                        zFract="0.22529682"/>
                  <atom elementType="Pd"
                        id="a29"
                        x3="12.85404056"
                        xFract="0.83247249"
                        y3="8.35306103"
                        yFract="0.99975535"
                        z3="4.5116246"
                        zFract="0.22558123"/>
                  <atom elementType="Pd"
                        id="a30"
                        x3="8.03242528"
                        xFract="0.665953"
                        y3="2.78435407"
                        yFract="0.33325183"
                        z3="4.5153956"
                        zFract="0.22576978"/>
                  <atom elementType="Pd"
                        id="a31"
                        x3="3.24799211"
                        xFract="0.00353706"
                        y3="5.56658234"
                        yFract="0.66624923"
                        z3="4.5760424"
                        zFract="0.22880212"/>
                  <atom elementType="Pd"
                        id="a32"
                        x3="5.62077434"
                        xFract="0.33156233"
                        y3="4.19499049"
                        yFract="0.5020871"
                        z3="4.5634886"
                        zFract="0.22817443"/>
                  <atom elementType="Pd"
                        id="a33"
                        x3="5.62395039"
                        xFract="0.16762606"
                        y3="6.93990111"
                        yFract="0.83061805"
                        z3="4.5595812"
                        zFract="0.22797906"/>
                  <atom elementType="Pd"
                        id="a34"
                        x3="8.0547809"
                        xFract="0.50218579"
                        y3="5.55965964"
                        yFract="0.66542067"
                        z3="4.5151376"
                        zFract="0.22575688"/>
                  <atom elementType="Pd"
                        id="a35"
                        x3="10.46187878"
                        xFract="0.83489228"
                        y3="4.16928008"
                        yFract="0.49900989"
                        z3="4.5129476"
                        zFract="0.22564738"/>
                  <atom elementType="Pd"
                        id="a36"
                        x3="10.46759515"
                        xFract="0.66912301"
                        y3="6.94922048"
                        yFract="0.83173346"
                        z3="4.5172882"
                        zFract="0.22586441"/>
                  <atom elementType="Pd"
                        id="a37"
                        x3="9.64091629"
                        xFract="0.99827939"
                        y3="0.01709839"
                        yFract="0.00204646"
                        z3="6.7611068"
                        zFract="0.33805534"/>
                  <atom elementType="Pd"
                        id="a38"
                        x3="2.40452437"
                        xFract="0.16731524"
                        y3="1.36888555"
                        yFract="0.16383822"
                        z3="6.7818554"
                        zFract="0.33909277"/>
                  <atom elementType="Pd"
                        id="a39"
                        x3="4.83092951"
                        xFract="0.33690762"
                        y3="2.7376182"
                        yFract="0.32765814"
                        z3="6.7546264"
                        zFract="0.33773132"/>
                  <atom elementType="Pd"
                        id="a40"
                        x3="9.6546255"
                        xFract="0.50216181"
                        y3="8.33107248"
                        yFract="0.9971236"
                        z3="6.7795128"
                        zFract="0.33897564"/>
                  <atom elementType="Pd"
                        id="a41"
                        x3="7.23720623"
                        xFract="0.66776625"
                        y3="1.37669448"
                        yFract="0.16477285"
                        z3="6.7857284"
                        zFract="0.33928642"/>
                  <atom elementType="Pd"
                        id="a42"
                        x3="9.64670555"
                        xFract="0.83376524"
                        y3="2.77619171"
                        yFract="0.3322749"
                        z3="6.7830034"
                        zFract="0.33915017"/>
                  <atom elementType="Pd"
                        id="a43"
                        x3="12.03742101"
                        xFract="0.99879628"
                        y3="4.15932898"
                        yFract="0.49781887"
                        z3="6.7769434"
                        zFract="0.33884717"/>
                  <atom elementType="Pd"
                        id="a44"
                        x3="4.82313599"
                        xFract="0.16833448"
                        y3="5.54101205"
                        yFract="0.66318879"
                        z3="6.998129"
                        zFract="0.34990645"/>
                  <atom elementType="Pd"
                        id="a45"
                        x3="7.2608116"
                        xFract="0.33635309"
                        y3="6.95556376"
                        yFract="0.83249267"
                        z3="6.7726218"
                        zFract="0.33863109"/>
                  <atom elementType="Pd"
                        id="a46"
                        x3="7.25318668"
                        xFract="0.50312761"
                        y3="4.15551972"
                        yFract="0.49736295"
                        z3="6.7897516"
                        zFract="0.33948758"/>
                  <atom elementType="Pd"
                        id="a47"
                        x3="9.65032125"
                        xFract="0.66767104"
                        y3="5.55792328"
                        yFract="0.66521285"
                        z3="6.7912472"
                        zFract="0.33956236"/>
                  <atom elementType="Pd"
                        id="a48"
                        x3="12.05296848"
                        xFract="0.83303242"
                        y3="6.95620694"
                        yFract="0.83256965"
                        z3="6.802371"
                        zFract="0.34011855"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.64633042"
                        xFract="0.13915961"
                        y3="7.45434482"
                        yFract="0.89219043"
                        z3="8.673976"
                        zFract="0.4336988"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.97158169"
                        xFract="0.27971096"
                        y3="5.66905395"
                        yFract="0.67851378"
                        z3="11.631827"
                        zFract="0.58159135"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.67702773"
                        xFract="0.21285228"
                        y3="4.54404331"
                        yFract="0.54386429"
                        z3="12.1726848"
                        zFract="0.60863424"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.30437666"
                        xFract="0.07295233"
                        y3="6.2363503"
                        yFract="0.74641195"
                        z3="11.6992708"
                        zFract="0.58496354"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.79517418"
                        xFract="0.32772233"
                        y3="2.82917628"
                        yFract="0.33861648"
                        z3="10.4091294"
                        zFract="0.52045647"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.34289768"
                        xFract="0.25439075"
                        y3="3.27119652"
                        yFract="0.39152069"
                        z3="8.7393504"
                        zFract="0.43696752"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.52536493"
                        xFract="0.04236295"
                        y3="3.66616657"
                        yFract="0.43879359"
                        z3="11.2214788"
                        zFract="0.56107394"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.37002729"
                        xFract="0.10298967"
                        y3="2.38402865"
                        yFract="0.28533796"
                        z3="9.9872102"
                        zFract="0.49936051"/>
                  <atom elementType="H"
                        id="a57"
                        x3="11.75694383"
                        xFract="0.97405705"
                        y3="4.08692598"
                        yFract="0.48915315"
                        z3="9.534185"
                        zFract="0.47670925"/>
                  <atom elementType="C"
                        id="a58"
                        x3="4.72556334"
                        xFract="0.19586912"
                        y3="4.91190162"
                        yFract="0.58789226"
                        z3="10.061486"
                        zFract="0.5030743"/>
                  <atom elementType="C"
                        id="a59"
                        x3="4.92707576"
                        xFract="0.19020646"
                        y3="5.35555562"
                        yFract="0.64099201"
                        z3="11.4784144"
                        zFract="0.57392072"/>
                  <atom elementType="C"
                        id="a60"
                        x3="4.19900528"
                        xFract="0.22341657"
                        y3="3.53955263"
                        yFract="0.42363951"
                        z3="9.812545"
                        zFract="0.49062725"/>
                  <atom elementType="C"
                        id="a61"
                        x3="2.71184193"
                        xFract="0.07683576"
                        y3="3.41310631"
                        yFract="0.40850549"
                        z3="10.1664358"
                        zFract="0.50832179"/>
                  <atom elementType="N"
                        id="a62"
                        x3="4.98934204"
                        xFract="0.17525267"
                        y3="5.71328496"
                        yFract="0.68380767"
                        z3="9.07764"
                        zFract="0.453882"/>
                  <atom elementType="O"
                        id="a63"
                        x3="5.45580835"
                        xFract="0.14890753"
                        y3="6.96146113"
                        yFract="0.83319851"
                        z3="9.5259722"
                        zFract="0.47629861"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
               </bondArray>
               <formula concise="C4H9NOPd48">
                  <atomArray count="4 9 1 1 48" elementType="C H N O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5186.208900000001</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">516.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE Pd 04Jan2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">Pd H C N O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">106.42 1.00 12.01 14.00 16.00</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">10.00 1.00 4.00 5.00 6.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">48 9 4 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">3 3 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1560">-21.2364 -16.0063 -13.0744 -11.9297 -9.7426 -7.6604 -6.9297 -6.1558 -5.2556 -4.5780 -4.4478 -4.1722 -3.6066 -3.4653 -3.3678 -3.1969 -2.9288 -2.8955 -2.8812 -2.8785 -2.8360 -2.7691 -2.7629 -2.7372 -2.6658 -2.6204 -2.6092 -2.5865 -2.5637 -2.5519 -2.5498 -2.5363 -2.5247 -2.5196 -2.4317 -2.3294 -2.3172 -2.3048 -2.2890 -2.1431 -2.1407 -2.1283 -2.0796 -2.0711 -2.0659 -2.0571 -2.0478 -1.9843 -1.9320 -1.9248 -1.9052 -1.9033 -1.9006 -1.8948 -1.7823 -1.7759 -1.7711 -1.7687 -1.7619 -1.7580 -1.7441 -1.7416 -1.7403 -1.7188 -1.7144 -1.7123 -1.6844 -1.6818 -1.6758 -1.5644 -1.5601 -1.5565 -1.5470 -1.5438 -1.5053 -1.4835 -1.4829 -1.4586 -1.4546 -1.3379 -1.3292 -1.3220 -1.3162 -1.3151 -1.2914 -1.2358 -1.2043 -1.1360 -1.0981 -1.0370 -1.0348 -1.0309 -1.0245 -1.0187 -1.0105 -0.9337 -0.9158 -0.8961 -0.8911 -0.8879 -0.8842 -0.8793 -0.8726 -0.8566 -0.8019 -0.7965 -0.7739 -0.7391 -0.6977 -0.6730 -0.6683 -0.6631 -0.6540 -0.6481 -0.6419 -0.6331 -0.6196 -0.6145 -0.6000 -0.5985 -0.5942 -0.5874 -0.5742 -0.5731 -0.5627 -0.5602 -0.5563 -0.5181 -0.5082 -0.5035 -0.4966 -0.4916 -0.4910 -0.4839 -0.4810 -0.4731 -0.4653 -0.4614 -0.3552 -0.3170 -0.2980 -0.2522 -0.2349 -0.2104 -0.2027 -0.1500 -0.1450 -0.1370 -0.1175 -0.1159 -0.0910 -0.0635 -0.0544 -0.0423 -0.0356 -0.0233 0.0034 0.0361 0.0479 0.0546 0.0660 0.0756 0.1248 0.2540 0.2644 0.2780 0.3401 0.3497 0.3595 0.3968 0.4040 0.4062 0.4126 0.4187 0.4310 0.4749 0.5248 0.5488 0.5711 0.5735 0.5884 0.5929 0.6139 0.6451 0.6603 0.6758 0.7557 0.7818 0.8178 0.8222 0.8288 0.8299 0.8344 0.8441 0.8453 0.8507 0.8512 0.8580 0.8618 1.0501 1.0550 1.1740 1.1821 1.2348 1.2499 1.2558 1.2676 1.2720 1.2808 1.2888 1.3408 1.3481 1.3684 1.3699 1.3746 1.3762 1.4776 1.4847 1.4893 1.4946 1.5069 1.5113 1.5124 1.5426 1.5563 1.5619 1.5664 1.5687 1.6221 1.7175 1.7220 1.7283 1.7348 1.7534 1.7542 1.7605 1.7643 1.7735 1.7772 1.7875 1.7985 1.7995 1.8083 1.8132 1.8162 1.8171 1.8209 1.8312 1.8334 1.8390 1.8685 1.8701 1.8803 1.8914 1.8954 1.9011 1.9061 1.9103 1.9210 1.9446 1.9533 1.9582 1.9600 2.0401 2.0794 2.0835 2.0855 2.2363 2.2434 2.2676 2.2938 2.2946 2.2972 2.6614 3.3569 3.3942 3.4074 3.4108 3.4188 3.4463 3.8327 3.8563 3.8718 3.9117 4.6177 5.0598 5.0836 5.1736 5.4364 5.5249 5.5519 5.5546 5.5769 5.6072 5.6428 5.6672 5.6808 5.7206 5.7244 5.7505 6.0113 6.7872 6.8612 7.0796 7.1542 7.2885 7.3278 7.4698 7.6685 7.7559 7.9604 8.1106 -21.2364 -16.0063 -13.0744 -11.9297 -9.7426 -7.6605 -6.9294 -6.1559 -5.2559 -4.5715 -4.2272 -4.1191 -3.6072 -3.4696 -3.4133 -3.2172 -3.0899 -2.9365 -2.9178 -2.8370 -2.7484 -2.7355 -2.6876 -2.6719 -2.6598 -2.6387 -2.5430 -2.5189 -2.4869 -2.4798 -2.4718 -2.4573 -2.4489 -2.4368 -2.3915 -2.3618 -2.3429 -2.3293 -2.3217 -2.3035 -2.2235 -2.1977 -2.1930 -2.1871 -2.1806 -2.1693 -2.1539 -2.1411 -2.0981 -2.0948 -2.0913 -2.0767 -2.0549 -2.0405 -1.9990 -1.9880 -1.9667 -1.9193 -1.8946 -1.8862 -1.8812 -1.8721 -1.8052 -1.6842 -1.6726 -1.6594 -1.6379 -1.6291 -1.6183 -1.6113 -1.6021 -1.5941 -1.5896 -1.5850 -1.5306 -1.4930 -1.4673 -1.4357 -1.4229 -1.4116 -1.3423 -1.3057 -1.2750 -1.2604 -1.2479 -1.2387 -1.2253 -1.2007 -1.1750 -1.1393 -1.0860 -1.0713 -1.0527 -1.0452 -0.9536 -0.9404 -0.9346 -0.9222 -0.8975 -0.8207 -0.8059 -0.7941 -0.7722 -0.7297 -0.7219 -0.7146 -0.7066 -0.6984 -0.6894 -0.6803 -0.6609 -0.6543 -0.6372 -0.5765 -0.5275 -0.5038 -0.4950 -0.4901 -0.4852 -0.4698 -0.4637 -0.4557 -0.4410 -0.4354 -0.4214 -0.4178 -0.4114 -0.3868 -0.3697 -0.3525 -0.3403 -0.3075 -0.2960 -0.2867 -0.2758 -0.2617 -0.2470 -0.1923 -0.1836 -0.1710 -0.1676 -0.1607 -0.1359 -0.1272 -0.1012 -0.0696 -0.0509 -0.0440 -0.0196 -0.0002 0.0079 0.0144 0.0251 0.0333 0.0420 0.0507 0.0569 0.0667 0.0926 0.1134 0.1880 0.1917 0.2112 0.2319 0.2619 0.2830 0.3208 0.3615 0.3676 0.3828 0.3851 0.3908 0.3984 0.4073 0.4119 0.4512 0.4708 0.4964 0.5123 0.5383 0.5573 0.5695 0.5888 0.5924 0.6158 0.6342 0.6443 0.6485 0.6884 0.7673 0.7778 0.8089 0.8373 0.8472 0.8524 0.8886 0.9082 0.9143 0.9274 0.9666 0.9960 1.0334 1.0525 1.0706 1.0742 1.0879 1.1194 1.1230 1.1536 1.1628 1.1708 1.1893 1.2150 1.2319 1.2462 1.2493 1.2705 1.2740 1.2923 1.3050 1.3146 1.3384 1.3558 1.3622 1.3706 1.4249 1.4662 1.5205 1.5415 1.5556 1.5623 1.5901 1.6319 1.6370 1.6473 1.6633 1.6801 1.6984 1.7042 1.7206 1.7287 1.7447 1.7623 1.7724 1.7857 1.7974 1.8085 1.8257 1.8351 1.8591 1.8770 1.8826 1.8958 1.9064 1.9194 1.9234 1.9278 1.9381 1.9420 1.9468 1.9654 2.0293 2.0545 2.0632 2.1054 2.1131 2.1332 2.3924 2.3958 2.4842 2.7028 2.7149 2.9140 2.9787 3.1044 3.1120 3.3201 3.3521 3.7448 3.7546 3.8028 4.1245 4.1624 4.2738 4.4497 4.6541 4.8478 4.9537 5.0224 5.0439 5.1332 5.2967 5.5675 5.7107 5.7805 5.8817 6.2471 6.2856 6.3474 6.4293 6.4621 6.5092 6.5599 6.7017 6.7668 6.9302 6.9672 7.0438 7.0989 7.1893 7.3403 7.4382 -21.2364 -16.0064 -13.0737 -11.9299 -9.7448 -7.6590 -6.9291 -6.1548 -5.2542 -4.5726 -4.2160 -4.1249 -3.6125 -3.4661 -3.4157 -3.2189 -3.0868 -2.9184 -2.9157 -2.8651 -2.7467 -2.7379 -2.6868 -2.6639 -2.6579 -2.6289 -2.5721 -2.5022 -2.4838 -2.4817 -2.4687 -2.4579 -2.4505 -2.4371 -2.4161 -2.3538 -2.3428 -2.3275 -2.3116 -2.3062 -2.2299 -2.1956 -2.1935 -2.1880 -2.1806 -2.1738 -2.1581 -2.1357 -2.1098 -2.0943 -2.0840 -2.0716 -2.0541 -2.0457 -1.9985 -1.9920 -1.9657 -1.9204 -1.8891 -1.8850 -1.8845 -1.8693 -1.8068 -1.6794 -1.6772 -1.6586 -1.6326 -1.6274 -1.6142 -1.6100 -1.6054 -1.5929 -1.5886 -1.5824 -1.5351 -1.4905 -1.4640 -1.4355 -1.4256 -1.4108 -1.3391 -1.3037 -1.2768 -1.2601 -1.2518 -1.2369 -1.2233 -1.2018 -1.1752 -1.1384 -1.0805 -1.0695 -1.0598 -1.0476 -0.9482 -0.9448 -0.9342 -0.9300 -0.8984 -0.8182 -0.8059 -0.7965 -0.7665 -0.7365 -0.7226 -0.7130 -0.7068 -0.6970 -0.6813 -0.6762 -0.6591 -0.6537 -0.6441 -0.5780 -0.5231 -0.5073 -0.4991 -0.4876 -0.4824 -0.4736 -0.4668 -0.4514 -0.4431 -0.4327 -0.4261 -0.4178 -0.4159 -0.3885 -0.3716 -0.3450 -0.3373 -0.3075 -0.2998 -0.2823 -0.2695 -0.2592 -0.2437 -0.2141 -0.1936 -0.1819 -0.1630 -0.1464 -0.1374 -0.1313 -0.1036 -0.0697 -0.0575 -0.0412 -0.0179 -0.0056 0.0042 0.0171 0.0281 0.0326 0.0450 0.0533 0.0650 0.0670 0.0792 0.1145 0.1885 0.1994 0.2157 0.2344 0.2648 0.2770 0.3285 0.3525 0.3666 0.3800 0.3829 0.3940 0.3981 0.4049 0.4192 0.4470 0.4765 0.5059 0.5097 0.5347 0.5506 0.5681 0.5874 0.5989 0.6174 0.6266 0.6449 0.6517 0.6924 0.7715 0.7784 0.8036 0.8352 0.8445 0.8600 0.8877 0.9032 0.9132 0.9293 0.9660 0.9985 1.0257 1.0556 1.0725 1.0811 1.0923 1.1218 1.1286 1.1502 1.1567 1.1769 1.1907 1.2159 1.2351 1.2477 1.2537 1.2698 1.2757 1.2914 1.3061 1.3177 1.3311 1.3565 1.3601 1.3679 1.4178 1.4662 1.5159 1.5383 1.5611 1.5670 1.5894 1.6302 1.6349 1.6471 1.6667 1.6804 1.7010 1.7068 1.7188 1.7318 1.7452 1.7617 1.7657 1.7906 1.7952 1.8087 1.8257 1.8366 1.8613 1.8797 1.8812 1.8947 1.9051 1.9189 1.9228 1.9282 1.9365 1.9406 1.9470 1.9645 2.0245 2.0563 2.0676 2.1044 2.1137 2.1332 2.3927 2.3942 2.4843 2.6971 2.7155 2.9103 2.9763 3.1030 3.1101 3.3185 3.3540 3.7438 3.7599 3.8127 4.1183 4.1600 4.2722 4.4784 4.6224 4.8670 4.9736 5.0127 5.0249 5.1124 5.3052 5.5607 5.7214 5.7946 5.8755 6.2401 6.2787 6.3415 6.4185 6.4404 6.5040 6.5296 6.6770 6.7898 6.9415 6.9649 7.0360 7.1523 7.2862 7.4410 7.5034 -21.2364 -16.0064 -13.0737 -11.9299 -9.7448 -7.6590 -6.9291 -6.1547 -5.2544 -4.5715 -4.2187 -4.1230 -3.6125 -3.4629 -3.4211 -3.2172 -3.0872 -2.9348 -2.9155 -2.8436 -2.7476 -2.7377 -2.6901 -2.6696 -2.6592 -2.6314 -2.5490 -2.5202 -2.4884 -2.4780 -2.4715 -2.4591 -2.4487 -2.4433 -2.4009 -2.3520 -2.3434 -2.3212 -2.3161 -2.2920 -2.2457 -2.1965 -2.1918 -2.1893 -2.1818 -2.1734 -2.1532 -2.1393 -2.1070 -2.0924 -2.0836 -2.0717 -2.0618 -2.0406 -1.9962 -1.9873 -1.9643 -1.9240 -1.8940 -1.8879 -1.8841 -1.8709 -1.8089 -1.6832 -1.6789 -1.6559 -1.6330 -1.6276 -1.6147 -1.6126 -1.6007 -1.5958 -1.5859 -1.5804 -1.5344 -1.4929 -1.4643 -1.4352 -1.4277 -1.4104 -1.3378 -1.3030 -1.2784 -1.2580 -1.2475 -1.2366 -1.2285 -1.2038 -1.1755 -1.1405 -1.0823 -1.0718 -1.0543 -1.0463 -0.9527 -0.9487 -0.9336 -0.9304 -0.8981 -0.8177 -0.8048 -0.7975 -0.7669 -0.7358 -0.7240 -0.7141 -0.7058 -0.6984 -0.6816 -0.6750 -0.6588 -0.6539 -0.6384 -0.5800 -0.5230 -0.5031 -0.4885 -0.4824 -0.4765 -0.4715 -0.4631 -0.4549 -0.4426 -0.4338 -0.4271 -0.4194 -0.4152 -0.3917 -0.3750 -0.3494 -0.3393 -0.3034 -0.2942 -0.2844 -0.2720 -0.2570 -0.2437 -0.2045 -0.1914 -0.1822 -0.1675 -0.1530 -0.1450 -0.1327 -0.1053 -0.0739 -0.0542 -0.0400 -0.0179 -0.0054 0.0082 0.0213 0.0254 0.0331 0.0423 0.0549 0.0602 0.0673 0.0897 0.1121 0.1848 0.1959 0.2109 0.2331 0.2660 0.2814 0.3252 0.3571 0.3682 0.3803 0.3843 0.3908 0.3963 0.4054 0.4115 0.4576 0.4780 0.5008 0.5091 0.5341 0.5539 0.5679 0.5897 0.5971 0.6191 0.6325 0.6400 0.6506 0.6978 0.7648 0.7773 0.8080 0.8331 0.8446 0.8542 0.8922 0.9054 0.9130 0.9303 0.9652 0.9970 1.0270 1.0536 1.0704 1.0782 1.0921 1.1219 1.1260 1.1497 1.1601 1.1744 1.1928 1.2128 1.2306 1.2503 1.2587 1.2729 1.2762 1.2908 1.3021 1.3141 1.3330 1.3540 1.3606 1.3692 1.4211 1.4697 1.5181 1.5403 1.5603 1.5623 1.5881 1.6295 1.6361 1.6484 1.6650 1.6794 1.7011 1.7091 1.7234 1.7297 1.7457 1.7599 1.7685 1.7902 1.7954 1.8106 1.8261 1.8352 1.8583 1.8779 1.8846 1.8943 1.9041 1.9178 1.9226 1.9279 1.9348 1.9393 1.9477 1.9643 2.0254 2.0596 2.0704 2.1026 2.1110 2.1307 2.3918 2.3943 2.4811 2.6971 2.7168 2.9108 2.9786 3.1002 3.1086 3.3196 3.3542 3.7459 3.7614 3.8147 4.1194 4.1702 4.2676 4.4680 4.6135 4.8720 4.9624 5.0139 5.0448 5.1200 5.3077 5.5638 5.7235 5.7801 5.8631 6.2221 6.2864 6.3380 6.4261 6.4493 6.5227 6.5356 6.6405 6.8300 6.9212 6.9659 7.0486 7.1640 7.2211 7.3023 7.4223 -21.2364 -16.0064 -13.0737 -11.9299 -9.7448 -7.6590 -6.9288 -6.1547 -5.2544 -4.5706 -4.1825 -3.6852 -3.6690 -3.6410 -3.5900 -3.4602 -3.2054 -2.8614 -2.7060 -2.6832 -2.6777 -2.6750 -2.6653 -2.6619 -2.5668 -2.5566 -2.5544 -2.4672 -2.4413 -2.4354 -2.4231 -2.4165 -2.4079 -2.3988 -2.3465 -2.3303 -2.3246 -2.3107 -2.3048 -2.3023 -2.2989 -2.2878 -2.2785 -2.2726 -2.2630 -2.2491 -2.2129 -2.2050 -2.1948 -2.1926 -2.1727 -2.1698 -2.1381 -2.0697 -2.0623 -2.0587 -2.0541 -2.0443 -2.0176 -1.8572 -1.8547 -1.8460 -1.8244 -1.8198 -1.8163 -1.8126 -1.8044 -1.8026 -1.5720 -1.5683 -1.5657 -1.5572 -1.5538 -1.5449 -1.4909 -1.4876 -1.4832 -1.4750 -1.4687 -1.4579 -1.4291 -1.4211 -1.4070 -1.2336 -1.2289 -1.2222 -1.1887 -1.1831 -1.1762 -1.1722 -1.1548 -1.1519 -1.0008 -0.9912 -0.9810 -0.9759 -0.9737 -0.9704 -0.8052 -0.7985 -0.7907 -0.7049 -0.6821 -0.6730 -0.6606 -0.6557 -0.6450 -0.5460 -0.5200 -0.5142 -0.5016 -0.4890 -0.4738 -0.4711 -0.4574 -0.4474 -0.4432 -0.4188 -0.4144 -0.4050 -0.3997 -0.3928 -0.3870 -0.3773 -0.3750 -0.3689 -0.3664 -0.3618 -0.3556 -0.3420 -0.3331 -0.3269 -0.3225 -0.3132 -0.2862 -0.2770 -0.2711 -0.2678 -0.2629 -0.2192 -0.1835 -0.1582 -0.1469 -0.1447 -0.1440 -0.1399 -0.1241 -0.0658 -0.0569 -0.0546 -0.0469 -0.0114 -0.0077 0.1401 0.1538 0.1569 0.2149 0.2322 0.2490 0.2575 0.2612 0.2674 0.3457 0.3667 0.3888 0.3948 0.4048 0.4160 0.4204 0.4253 0.4319 0.4478 0.4540 0.4727 0.4787 0.4855 0.5129 0.5152 0.5309 0.5482 0.6493 0.6597 0.6641 0.6669 0.6774 0.6797 0.6971 0.7016 0.7048 0.7076 0.7104 0.7117 0.7283 0.7483 0.7840 0.9576 0.9754 1.0191 1.0219 1.0291 1.0404 1.0443 1.0488 1.0531 1.0580 1.0669 1.0799 1.0856 1.0919 1.1120 1.1760 1.1804 1.1974 1.2124 1.2168 1.2229 1.2238 1.2281 1.2384 1.2941 1.2971 1.3204 1.3262 1.3281 1.3314 1.3405 1.3455 1.3536 1.3591 1.3614 1.4572 1.4656 1.4851 1.4961 1.5420 1.5488 1.5592 1.5649 1.5675 1.5743 1.6501 1.6544 1.6690 1.7426 1.7451 1.7488 1.7558 1.7591 1.7830 1.8630 1.8750 1.8990 1.9084 1.9119 1.9415 1.9427 1.9456 1.9481 1.9496 1.9531 1.9782 1.9868 1.9899 2.0018 2.1227 2.1240 2.1275 2.1314 2.1346 2.1379 2.1564 2.1667 2.4752 3.6640 3.6952 3.7467 3.9106 3.9219 4.2841 4.3012 4.3187 4.3290 4.3299 4.3336 4.3397 4.5994 4.8795 4.9130 4.9204 4.9378 4.9426 5.0410 5.3639 5.3750 5.5149 5.9620 6.0287 6.0678 6.0905 6.1050 6.1209 6.1365 6.1492 6.1956 6.3170 6.4627 6.5445 7.2207 7.4937 7.8177 7.8686 7.9200</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="1560">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99956 1.99942 1.99694 1.98513 1.97564 1.95216 1.91920 1.87802 1.70282 0.94477 0.63091 0.47737 0.42514 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99992 1.99818 1.99569 1.97414 1.91662 1.73697 1.64784 1.53002 1.18648 1.04341 0.86069 0.29300 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99989 1.99722 1.99647 1.97748 1.92670 1.74603 1.66253 1.51888 1.24338 1.09316 0.85500 0.31243 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99994 1.99790 1.99422 1.97867 1.93443 1.76814 1.66558 1.52707 1.30539 1.14210 0.82945 0.31786 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.99984 1.99869 1.96229 1.89812 1.85848 1.05968 1.01547 0.90828 0.81370 0.75904 0.63865 0.09826 0.03966 0.02746 0.00570 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="189"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">-0.000714 0.011389 0.021433 0.019871 0.042691 -0.018120 0.009023 -0.010652 0.017492 0.001936 -0.005265 0.031907 0.035084 -0.048645 -0.019353 -0.001561 0.007520 0.024380 -0.015969 0.002697 0.026812 -0.004303 0.006192 0.007325 0.006365 0.007658 0.012038 0.010856 0.001075 0.013255 -0.063858 0.005604 -0.016665 -0.003626 0.009997 0.006183 -0.014251 -0.053636 -0.074282 0.000162 -0.034001 -0.104654 -0.034410 -0.004398 -0.095598 0.005637 0.000708 -0.085240 -0.035715 0.046892 -0.046531 -0.040368 0.016057 -0.074373 0.037851 0.055993 0.169558 0.008050 -0.058296 0.165404 -0.028282 0.003560 0.144606 0.029575 -0.004965 -0.059193 0.022699 -0.032755 -0.059051 0.077403 0.003455 -0.006157 0.002365 -0.000711 0.004138 -0.000347 0.001856 -0.001867 0.001999 0.004228 -0.002485 -0.000436 -0.001034 -0.000768 -0.005250 -0.003615 -0.001913 0.001714 0.009087 0.003251 0.002038 0.002884 -0.002935 -0.001321 -0.002023 -0.007587 -0.005977 0.000016 -0.004105 -0.002074 -0.000137 0.002147 0.002831 0.004887 -0.004391 0.002928 -0.000128 -0.000385 -0.003141 0.000419 0.002851 0.000416 0.002832 -0.001663 0.001810 -0.000770 -0.006652 -0.002010 0.007455 -0.000291 -0.001404 0.000169 -0.000395 -0.001723 0.002692 0.003739 -0.004115 -0.002531 0.002704 -0.002418 -0.012018 -0.016658 0.001413 0.004135 0.001569 0.000717 -0.001907 0.000303 0.004756 -0.002769 0.003708 0.001247 0.002468 0.005500 0.003580 0.007960 -0.034393 -0.005462 -0.003456 -0.002092 -0.009686 -0.001946 -0.006954 0.003064 0.003582 -0.003342 -0.000789 -0.002450 -0.003081 -0.003764 0.003709 0.016644 -0.005837 0.007848 0.012807 -0.006871 -0.003859 -0.007211 -0.001334 -0.006744 -0.000950 0.006303 -0.006641 -0.010860 0.007979 0.021007 0.026365 -0.009054 0.004882 0.001440 0.005065 -0.000234 -0.000143 0.003307 0.016026 -0.003699 -0.001978 -0.024044 0.056476 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-325.90495848</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-325.80460618</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-325.85478233</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">1.9431</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.1207598E-03</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">9.64764436633926</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">9.647644366339259</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Pd"
                        id="a1"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a2"
                        x3="2.41191109"
                        xFract="0.16666667"
                        y3="1.39251752"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a3"
                        x3="4.82382218"
                        xFract="0.33333333"
                        y3="2.78503503"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a4"
                        x3="4.82382218"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a5"
                        x3="7.23573327"
                        xFract="0.66666667"
                        y3="1.39251752"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a6"
                        x3="9.64764437"
                        xFract="0.83333333"
                        y3="2.78503503"
                        yFract="0.33333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a7"
                        x3="2.41191109"
                        xFract="-0.0000"
                        y3="4.17755255"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a8"
                        x3="4.82382218"
                        xFract="0.16666667"
                        y3="5.57007007"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a9"
                        x3="7.23573327"
                        xFract="0.33333333"
                        y3="6.96258759"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a10"
                        x3="7.23573327"
                        xFract="0.5000"
                        y3="4.17755255"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a11"
                        x3="9.64764437"
                        xFract="0.66666667"
                        y3="5.57007007"
                        yFract="0.66666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a12"
                        x3="12.05955546"
                        xFract="0.83333333"
                        y3="6.96258759"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Pd"
                        id="a13"
                        x3="1.60794073"
                        xFract="0.16666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a14"
                        x3="1.60794073"
                        xFract="-0.0000"
                        y3="2.78503503"
                        yFract="0.33333333"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a15"
                        x3="4.01985182"
                        xFract="0.33333333"
                        y3="1.39251752"
                        yFract="0.16666667"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a16"
                        x3="6.43176291"
                        xFract="0.66666667"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a17"
                        x3="6.43176291"
                        xFract="0.5000"
                        y3="2.78503503"
                        yFract="0.33333333"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a18"
                        x3="8.843674"
                        xFract="0.83333333"
                        y3="1.39251752"
                        yFract="0.16666667"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a19"
                        x3="4.01985182"
                        xFract="0.16666667"
                        y3="4.17755255"
                        yFract="0.5000"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a20"
                        x3="4.01985182"
                        xFract="0.0000"
                        y3="6.96258759"
                        yFract="0.83333333"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a21"
                        x3="6.43176291"
                        xFract="0.33333333"
                        y3="5.57007007"
                        yFract="0.66666667"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a22"
                        x3="8.843674"
                        xFract="0.66666667"
                        y3="4.17755255"
                        yFract="0.5000"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a23"
                        x3="8.843674"
                        xFract="0.5000"
                        y3="6.96258759"
                        yFract="0.83333333"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a24"
                        x3="11.25558509"
                        xFract="0.83333333"
                        y3="5.57007007"
                        yFract="0.66666667"
                        z3="2.27397158"
                        zFract="0.11369858"/>
                  <atom elementType="Pd"
                        id="a25"
                        x3="0.79993039"
                        xFract="0.00007584"
                        y3="1.3842527"
                        yFract="0.16567747"
                        z3="4.50524716"
                        zFract="0.22526236"/>
                  <atom elementType="Pd"
                        id="a26"
                        x3="8.03807808"
                        xFract="0.33400294"
                        y3="8.34110035"
                        yFract="0.99832381"
                        z3="4.50934076"
                        zFract="0.22546704"/>
                  <atom elementType="Pd"
                        id="a27"
                        x3="3.21057467"
                        xFract="0.1668503"
                        y3="2.77277492"
                        yFract="0.33186595"
                        z3="4.51019078"
                        zFract="0.22550954"/>
                  <atom elementType="Pd"
                        id="a28"
                        x3="5.62154088"
                        xFract="0.49953955"
                        y3="1.38938348"
                        yFract="0.16629156"
                        z3="4.50592536"
                        zFract="0.22529627"/>
                  <atom elementType="Pd"
                        id="a29"
                        x3="12.85396458"
                        xFract="0.83246774"
                        y3="8.35300872"
                        yFract="0.99974909"
                        z3="4.51159696"
                        zFract="0.22557985"/>
                  <atom elementType="Pd"
                        id="a30"
                        x3="8.0324501"
                        xFract="0.6659477"
                        y3="2.78448563"
                        yFract="0.33326758"
                        z3="4.5154426"
                        zFract="0.22577213"/>
                  <atom elementType="Pd"
                        id="a31"
                        x3="3.24802154"
                        xFract="0.00353761"
                        y3="5.56662405"
                        yFract="0.66625422"
                        z3="4.57599993"
                        zFract="0.2288"/>
                  <atom elementType="Pd"
                        id="a32"
                        x3="5.62075522"
                        xFract="0.3315621"
                        y3="4.19496124"
                        yFract="0.5020836"
                        z3="4.56337886"
                        zFract="0.22816894"/>
                  <atom elementType="Pd"
                        id="a33"
                        x3="5.6238639"
                        xFract="0.16761708"
                        y3="6.93990136"
                        yFract="0.83061808"
                        z3="4.55952179"
                        zFract="0.22797609"/>
                  <atom elementType="Pd"
                        id="a34"
                        x3="8.05475089"
                        xFract="0.5021828"
                        y3="5.55965766"
                        yFract="0.66542043"
                        z3="4.51516859"
                        zFract="0.22575843"/>
                  <atom elementType="Pd"
                        id="a35"
                        x3="10.46191977"
                        xFract="0.8348923"
                        y3="4.16935081"
                        yFract="0.49901836"
                        z3="4.51288413"
                        zFract="0.22564421"/>
                  <atom elementType="Pd"
                        id="a36"
                        x3="10.46763755"
                        xFract="0.66912751"
                        y3="6.94921867"
                        yFract="0.83173324"
                        z3="4.5172826"
                        zFract="0.22586413"/>
                  <atom elementType="Pd"
                        id="a37"
                        x3="9.64087088"
                        xFract="0.99827432"
                        y3="0.01710447"
                        yFract="0.00204719"
                        z3="6.76114811"
                        zFract="0.33805741"/>
                  <atom elementType="Pd"
                        id="a38"
                        x3="2.4045304"
                        xFract="0.16731341"
                        y3="1.36892656"
                        yFract="0.16384313"
                        z3="6.78183141"
                        zFract="0.33909157"/>
                  <atom elementType="Pd"
                        id="a39"
                        x3="4.83095572"
                        xFract="0.33691101"
                        y3="2.73760701"
                        yFract="0.3276568"
                        z3="6.75453018"
                        zFract="0.33772651"/>
                  <atom elementType="Pd"
                        id="a40"
                        x3="9.65459645"
                        xFract="0.50215234"
                        y3="8.3311804"
                        yFract="0.99713652"
                        z3="6.77950865"
                        zFract="0.33897543"/>
                  <atom elementType="Pd"
                        id="a41"
                        x3="7.23718593"
                        xFract="0.667764"
                        y3="1.37669694"
                        yFract="0.16477314"
                        z3="6.78572265"
                        zFract="0.33928613"/>
                  <atom elementType="Pd"
                        id="a42"
                        x3="9.64668066"
                        xFract="0.83376033"
                        y3="2.7762307"
                        yFract="0.33227957"
                        z3="6.7830576"
                        zFract="0.33915288"/>
                  <atom elementType="Pd"
                        id="a43"
                        x3="12.03736147"
                        xFract="0.9987923"
                        y3="4.15929238"
                        yFract="0.49781449"
                        z3="6.77698245"
                        zFract="0.33884912"/>
                  <atom elementType="Pd"
                        id="a44"
                        x3="4.82310095"
                        xFract="0.16834126"
                        y3="5.54083809"
                        yFract="0.66316797"
                        z3="6.99788789"
                        zFract="0.34989439"/>
                  <atom elementType="Pd"
                        id="a45"
                        x3="7.26083205"
                        xFract="0.33635163"
                        y3="6.95562364"
                        yFract="0.83249984"
                        z3="6.77264454"
                        zFract="0.33863223"/>
                  <atom elementType="Pd"
                        id="a46"
                        x3="7.25319708"
                        xFract="0.50313034"
                        y3="4.15549212"
                        yFract="0.49735965"
                        z3="6.78975596"
                        zFract="0.3394878"/>
                  <atom elementType="Pd"
                        id="a47"
                        x3="9.65039013"
                        xFract="0.66768058"
                        y3="5.55788319"
                        yFract="0.66520805"
                        z3="6.79130077"
                        zFract="0.33956504"/>
                  <atom elementType="Pd"
                        id="a48"
                        x3="12.05298653"
                        xFract="0.83303216"
                        y3="6.95624261"
                        yFract="0.83257392"
                        z3="6.80245055"
                        zFract="0.34012253"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.64638227"
                        xFract="0.13915809"
                        y3="7.45446002"
                        yFract="0.89220422"
                        z3="8.67347832"
                        zFract="0.43367392"/>
                  <atom elementType="H"
                        id="a50"
                        x3="5.97150267"
                        xFract="0.27970576"
                        y3="5.6690039"
                        yFract="0.67850779"
                        z3="11.63179671"
                        zFract="0.58158984"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.67688757"
                        xFract="0.21283944"
                        y3="4.54401514"
                        yFract="0.54386092"
                        z3="12.17258408"
                        zFract="0.6086292"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.30442099"
                        xFract="0.07295382"
                        y3="6.23640217"
                        yFract="0.74641816"
                        z3="11.69922245"
                        zFract="0.58496112"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.79516279"
                        xFract="0.32772327"
                        y3="2.82914082"
                        yFract="0.33861224"
                        z3="10.40908481"
                        zFract="0.52045424"/>
                  <atom elementType="H"
                        id="a54"
                        x3="4.34284325"
                        xFract="0.25438189"
                        y3="3.27125023"
                        yFract="0.39152712"
                        z3="8.73959119"
                        zFract="0.43697956"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.52528048"
                        xFract="0.0423474"
                        y3="3.66628017"
                        yFract="0.43880719"
                        z3="11.22166418"
                        zFract="0.56108321"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.36992785"
                        xFract="0.10298271"
                        y3="2.38397279"
                        yFract="0.28533127"
                        z3="9.98710586"
                        zFract="0.49935529"/>
                  <atom elementType="H"
                        id="a57"
                        x3="11.7569245"
                        xFract="0.97406089"
                        y3="4.08682834"
                        yFract="0.48914146"
                        z3="9.53417121"
                        zFract="0.47670856"/>
                  <atom elementType="C"
                        id="a58"
                        x3="4.72565456"
                        xFract="0.19588433"
                        y3="4.91180553"
                        yFract="0.58788076"
                        z3="10.06132874"
                        zFract="0.50306644"/>
                  <atom elementType="C"
                        id="a59"
                        x3="4.92719124"
                        xFract="0.19020024"
                        y3="5.35585966"
                        yFract="0.6410284"
                        z3="11.478796"
                        zFract="0.5739398"/>
                  <atom elementType="C"
                        id="a60"
                        x3="4.1988743"
                        xFract="0.22339876"
                        y3="3.53962332"
                        yFract="0.42364797"
                        z3="9.81256583"
                        zFract="0.49062829"/>
                  <atom elementType="C"
                        id="a61"
                        x3="2.7119152"
                        xFract="0.07684356"
                        y3="3.4131029"
                        yFract="0.40850508"
                        z3="10.16643374"
                        zFract="0.50832169"/>
                  <atom elementType="N"
                        id="a62"
                        x3="4.98938985"
                        xFract="0.17524375"
                        y3="5.71351687"
                        yFract="0.68383543"
                        z3="9.07758651"
                        zFract="0.45387933"/>
                  <atom elementType="O"
                        id="a63"
                        x3="5.45577971"
                        xFract="0.14892539"
                        y3="6.96111315"
                        yFract="0.83315686"
                        z3="9.52678956"
                        zFract="0.47633948"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a20 a33" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a34" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a35" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a23 a36" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a33" order="S"/>
                  <bond atomRefs2="a26 a34" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a26 a36" order="S"/>
                  <bond atomRefs2="a27 a38" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a27 a32" order="S"/>
                  <bond atomRefs2="a28 a39" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a36" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a41" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a32 a33" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a32 a46" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a45" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a45" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a43" order="S"/>
                  <bond atomRefs2="a35 a42" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a47" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a40" order="S"/>
                  <bond atomRefs2="a37 a42" order="S"/>
                  <bond atomRefs2="a37 a41" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a44" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a46" order="S"/>
                  <bond atomRefs2="a40 a47" order="S"/>
                  <bond atomRefs2="a40 a48" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a41 a46" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a47" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a43 a48" order="S"/>
                  <bond atomRefs2="a44 a62" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a63" order="S"/>
                  <bond atomRefs2="a50 a59" order="S"/>
                  <bond atomRefs2="a51 a59" order="S"/>
                  <bond atomRefs2="a52 a59" order="S"/>
                  <bond atomRefs2="a53 a60" order="S"/>
                  <bond atomRefs2="a54 a60" order="S"/>
                  <bond atomRefs2="a55 a61" order="S"/>
                  <bond atomRefs2="a56 a61" order="S"/>
                  <bond atomRefs2="a58 a62" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
               </bondArray>
               <formula concise="C4H9NOPd48">
                  <atomArray count="4 9 1 1 48" elementType="C H N O Pd"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">5186.208900000001</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
