<?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">6.4.2</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">20Jul23 (build Jul 31 2024 16:08:57) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-08-29T13:50:05.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05788091"
                        xFract="0.13636116"
                        y3="0.6136917"
                        yFract="0.13682838"
                        z3="5.3688789"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35374728"
                        xFract="0.13628492"
                        y3="2.87012831"
                        yFract="0.6399223"
                        z3="5.52758369"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65950603"
                        xFract="0.63933239"
                        y3="0.61367838"
                        yFract="0.13682541"
                        z3="5.52774365"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94192395"
                        xFract="0.63759068"
                        y3="2.86170072"
                        yFract="0.63804329"
                        z3="5.66159078"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23716017"
                        xFract="0.28846933"
                        y3="1.29691936"
                        yFract="0.28916046"
                        z3="7.48396366"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50810975"
                        xFract="0.28463617"
                        y3="3.54380979"
                        yFract="0.79012597"
                        z3="7.71520437"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81875534"
                        xFract="0.7894486"
                        y3="1.27997489"
                        yFract="0.28538253"
                        z3="7.71534477"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11840227"
                        xFract="0.78928167"
                        y3="3.54380898"
                        yFract="0.79012579"
                        z3="7.87568061"
                        zFract="0.34776184"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="4.69095665"
                        xFract="0.6053798"
                        y3="2.71486058"
                        yFract="0.60530389"
                        z3="9.84241123"
                        zFract="0.44599573"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.51840227"
                        xFract="0.97109258"
                        y3="4.34380898"
                        yFract="0.96849337"
                        z3="8.97568073"
                        zFract="0.39425059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="HBrCu16">
                  <atomArray count="1 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61042584"
                        xFract="0.336868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.27381326"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871484"
                        xFract="0.336868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19668984"
                        xFract="0.836868"
                        y3="1.5108934"
                        yFract="0.336868"
                        z3="1.43209026"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48497884"
                        xFract="0.836868"
                        y3="3.7534534"
                        yFract="0.836868"
                        z3="1.59036726"
                        zFract="0.050004"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278399"
                        xFract="0.486867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.48968803"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107299"
                        xFract="0.486867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35904799"
                        xFract="0.986867"
                        y3="2.18365692"
                        yFract="0.486867"
                        z3="3.64796503"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64733699"
                        xFract="0.986867"
                        y3="4.42621692"
                        yFract="0.986867"
                        z3="3.80624203"
                        zFract="0.150004"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.0578809"
                        xFract="0.13636116"
                        y3="0.61369169"
                        yFract="0.13682838"
                        z3="5.36887896"
                        zFract="0.24906298"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35374731"
                        xFract="0.13628493"
                        y3="2.8701283"
                        yFract="0.6399223"
                        z3="5.52758365"
                        zFract="0.24903811"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65950605"
                        xFract="0.63933239"
                        y3="0.61367838"
                        yFract="0.13682541"
                        z3="5.52774361"
                        zFract="0.24904639"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.94192396"
                        xFract="0.63759068"
                        y3="2.86170074"
                        yFract="0.63804329"
                        z3="5.66159072"
                        zFract="0.24790235"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23716014"
                        xFract="0.28846933"
                        y3="1.29691936"
                        yFract="0.28916046"
                        z3="7.48396359"
                        zFract="0.34424447"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.50810976"
                        xFract="0.28463617"
                        y3="3.5438098"
                        yFract="0.79012597"
                        z3="7.71520443"
                        zFract="0.34772748"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.81875531"
                        xFract="0.7894486"
                        y3="1.27997488"
                        yFract="0.28538253"
                        z3="7.71534479"
                        zFract="0.34773307"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.11840226"
                        xFract="0.78928167"
                        y3="3.54380901"
                        yFract="0.7901258"
                        z3="7.87568071"
                        zFract="0.34776185"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="4.69095669"
                        xFract="0.6053798"
                        y3="2.7148606"
                        yFract="0.60530389"
                        z3="9.84241124"
                        zFract="0.44599573"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.51840226"
                        xFract="0.97109258"
                        y3="4.34380901"
                        yFract="0.96849337"
                        z3="8.9756807"
                        zFract="0.39425059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="HBrCu16">
                  <atomArray count="1 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1000</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">184.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.20</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">BF</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">17</scalar>
               </parameter>
               <parameter dictRef="v:libxc">
                  <scalar dataType="xsd:string">F</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>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="3">PAW_PBE Cu 05Jan2001|PAW_PBE Br 06Sep2000|PAW_PBE H 15Jun2001</array>
                  <array dictRef="cc:atomType" size="3">Cu Br H</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="3">63.546 79.904 1.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="3">11.000 7.000 1.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="3">16 1 1</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-Points file</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">7 7 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="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3500">-16.3845 -10.0013 -9.0820 -7.7672 -6.6015 -6.2379 -6.0487 -6.0485 -6.0079 -5.9349 -5.9085 -5.9082 -5.7696 -5.6909 -5.6903 -5.5208 -5.5142 -5.5138 -5.4430 -5.4425 -5.3866 -5.1269 -5.1260 -4.9853 -4.8218 -4.8194 -4.5791 -4.4702 -4.4635 -4.4591 -4.4120 -4.4117 -4.4054 -4.3213 -4.3207 -4.2998 -4.2910 -4.2683 -4.2681 -4.2677 -4.2674 -4.2344 -4.2284 -4.2277 -4.0396 -4.0395 -4.0363 -4.0347 -3.9942 -3.8732 -3.8540 -3.8539 -3.7396 -3.6219 -3.6206 -3.5541 -3.5532 -3.4748 -3.4694 -3.4688 -3.4489 -3.4122 -3.4119 -3.2808 -3.2788 -3.2566 -3.2562 -3.1817 -3.1637 -3.1123 -3.1122 -3.1095 -3.0741 -3.0738 -3.0447 -3.0444 -3.0328 -3.0326 -3.0216 -2.9542 -2.9538 -2.9503 -2.8944 -2.8931 -2.8254 -2.8234 -2.8233 -2.8224 -1.8843 -1.4909 -1.4885 -1.2269 -0.5870 -0.5847 -0.3677 -0.0353 -0.0342 0.1851 0.2615 0.2634 0.6470 2.1244 2.6656 2.7834 2.7865 3.0251 3.2774 3.6270 3.6310 4.3573 4.4876 4.4942 4.5016 4.7041 5.5713 5.5765 6.1876 6.5752 6.7836 7.2631 7.2679 7.3266 7.6138 7.6238 8.5908 8.8054 8.8073 9.1548 9.3423 9.3536 9.5021 9.8360 9.8955 9.8984 10.2051 10.3390 10.3749 10.5294 10.9084 11.1529 -16.3797 -9.8505 -8.9552 -7.6694 -6.5334 -6.1918 -6.1394 -6.0055 -5.9856 -5.9624 -5.8887 -5.8610 -5.7835 -5.6524 -5.6394 -5.4841 -5.4688 -5.4670 -5.4063 -5.3836 -5.3259 -5.1029 -5.0964 -4.9779 -4.8441 -4.8227 -4.6579 -4.5343 -4.4948 -4.4709 -4.4319 -4.4065 -4.3861 -4.3746 -4.3480 -4.3125 -4.2870 -4.2726 -4.2673 -4.2446 -4.2338 -4.2332 -4.2234 -4.1980 -4.1071 -4.0994 -4.0852 -4.0626 -3.9935 -3.9624 -3.8859 -3.8449 -3.8232 -3.6937 -3.6847 -3.6189 -3.6119 -3.5820 -3.5158 -3.4708 -3.4629 -3.4309 -3.4287 -3.3727 -3.3494 -3.2850 -3.2675 -3.2521 -3.2301 -3.1673 -3.1599 -3.1411 -3.1277 -3.1150 -3.0916 -3.0890 -3.0721 -3.0667 -3.0335 -3.0230 -2.9945 -2.9900 -2.9423 -2.9348 -2.9021 -2.8858 -2.8814 -2.7131 -2.2549 -1.6756 -1.5447 -1.5282 -1.2852 -0.8088 -0.5536 -0.1866 0.2168 0.5886 0.9071 0.9379 1.4074 2.3646 2.7950 2.9135 3.0418 3.2011 3.4896 3.9501 3.9693 4.3942 4.4432 4.6538 4.7709 4.9070 5.7841 5.9062 6.4027 6.6281 6.7452 7.1633 7.1818 7.5357 7.6961 7.8198 8.1811 8.5805 8.7923 8.8512 9.2576 9.3404 9.5051 9.6802 9.7692 9.8521 10.1291 10.4333 10.5256 10.6799 10.7625 10.8127 -16.3797 -9.8505 -8.9552 -7.6694 -6.5334 -6.1918 -6.1397 -6.0054 -5.9854 -5.9621 -5.8888 -5.8610 -5.7836 -5.6524 -5.6393 -5.4842 -5.4688 -5.4670 -5.4064 -5.3835 -5.3259 -5.1031 -5.0962 -4.9779 -4.8440 -4.8229 -4.6577 -4.5342 -4.4953 -4.4708 -4.4318 -4.4065 -4.3863 -4.3745 -4.3476 -4.3126 -4.2871 -4.2723 -4.2672 -4.2445 -4.2339 -4.2332 -4.2235 -4.1980 -4.1070 -4.0995 -4.0851 -4.0626 -3.9935 -3.9624 -3.8860 -3.8447 -3.8233 -3.6936 -3.6848 -3.6186 -3.6122 -3.5817 -3.5159 -3.4708 -3.4629 -3.4309 -3.4288 -3.3726 -3.3495 -3.2849 -3.2674 -3.2521 -3.2301 -3.1673 -3.1599 -3.1411 -3.1276 -3.1151 -3.0915 -3.0890 -3.0719 -3.0666 -3.0335 -3.0231 -2.9949 -2.9900 -2.9423 -2.9347 -2.9022 -2.8857 -2.8814 -2.7132 -2.2553 -1.6751 -1.5446 -1.5279 -1.2852 -0.8094 -0.5536 -0.1867 0.2165 0.5887 0.9063 0.9376 1.4085 2.3650 2.7951 2.9145 3.0412 3.2010 3.4891 3.9506 3.9688 4.3944 4.4445 4.6529 4.7701 4.9068 5.7840 5.9069 6.4025 6.6278 6.7456 7.1623 7.1823 7.5360 7.6968 7.8194 8.1809 8.5808 8.7924 8.8512 9.2573 9.3403 9.5049 9.6801 9.7692 9.8521 10.1291 10.4337 10.5258 10.6801 10.7627 10.8125 -16.3689 -9.4133 -8.6052 -7.4303 -6.7089 -6.4016 -6.1409 -5.9784 -5.8905 -5.8795 -5.7592 -5.7271 -5.7181 -5.5380 -5.5061 -5.3970 -5.3468 -5.3441 -5.3126 -5.2384 -5.1948 -5.0418 -5.0143 -4.9383 -4.8854 -4.8381 -4.8017 -4.6624 -4.5974 -4.5954 -4.5355 -4.5010 -4.4726 -4.3965 -4.3805 -4.3683 -4.3555 -4.3448 -4.2883 -4.2729 -4.2303 -4.2171 -4.1919 -4.1768 -4.1663 -4.1210 -4.1156 -4.0716 -4.0576 -4.0323 -3.9777 -3.8808 -3.8491 -3.8343 -3.8283 -3.7584 -3.7575 -3.7236 -3.6620 -3.6451 -3.6079 -3.5838 -3.5586 -3.5207 -3.4707 -3.4682 -3.4327 -3.3788 -3.3434 -3.3129 -3.2961 -3.2936 -3.2683 -3.2468 -3.2465 -3.2165 -3.1766 -3.1508 -3.1011 -3.0936 -3.0738 -3.0525 -3.0380 -3.0026 -2.9822 -2.9579 -2.9210 -2.8320 -2.5613 -2.1251 -1.5680 -1.4754 -1.1998 -0.9099 -0.8179 -0.2727 0.5302 0.6794 1.3157 2.0641 2.0849 2.8244 3.2043 3.4321 3.4796 3.7481 4.2358 4.2481 4.7556 4.9058 5.1561 5.1812 5.3239 5.5317 6.0648 6.2958 6.4632 6.7419 7.0482 7.3145 7.3979 7.5680 7.8587 8.1160 8.1651 8.2000 8.3636 8.4817 8.5898 8.7539 9.0406 9.2409 9.3233 9.5847 9.8097 9.9093 10.1024 10.2717 10.3725 10.4865 -16.3689 -9.4133 -8.6052 -7.4303 -6.7090 -6.4015 -6.1411 -5.9783 -5.8904 -5.8794 -5.7593 -5.7272 -5.7184 -5.5380 -5.5060 -5.3972 -5.3468 -5.3443 -5.3127 -5.2381 -5.1948 -5.0420 -5.0142 -4.9383 -4.8851 -4.8381 -4.8016 -4.6623 -4.5976 -4.5952 -4.5357 -4.5011 -4.4724 -4.3963 -4.3801 -4.3680 -4.3553 -4.3451 -4.2883 -4.2729 -4.2302 -4.2172 -4.1921 -4.1769 -4.1664 -4.1209 -4.1156 -4.0716 -4.0577 -4.0323 -3.9777 -3.8808 -3.8491 -3.8340 -3.8284 -3.7587 -3.7575 -3.7233 -3.6621 -3.6450 -3.6080 -3.5839 -3.5586 -3.5209 -3.4708 -3.4683 -3.4328 -3.3788 -3.3433 -3.3129 -3.2961 -3.2935 -3.2682 -3.2469 -3.2465 -3.2165 -3.1767 -3.1509 -3.1010 -3.0935 -3.0737 -3.0524 -3.0380 -3.0025 -2.9821 -2.9581 -2.9210 -2.8316 -2.5616 -2.1253 -1.5679 -1.4754 -1.2000 -0.9102 -0.8179 -0.2728 0.5300 0.6795 1.3157 2.0635 2.0849 2.8246 3.2044 3.4321 3.4804 3.7485 4.2358 4.2486 4.7556 4.9061 5.1569 5.1810 5.3235 5.5304 6.0652 6.2961 6.4632 6.7420 7.0476 7.3147 7.3973 7.5680 7.8585 8.1164 8.1652 8.2002 8.3641 8.4815 8.5897 8.7537 9.0405 9.2407 9.3230 9.5849 9.8101 9.9096 10.1027 10.2717 10.3722 10.4862 -16.3602 -8.7832 -8.1851 -7.5922 -7.1212 -6.5890 -6.1642 -5.8041 -5.7620 -5.7504 -5.5920 -5.5700 -5.5571 -5.4061 -5.3918 -5.3569 -5.2427 -5.2117 -5.1464 -5.1164 -5.1115 -5.0155 -4.9579 -4.9512 -4.8790 -4.8501 -4.8147 -4.7935 -4.7227 -4.6939 -4.6610 -4.6411 -4.6013 -4.5443 -4.5232 -4.4849 -4.4389 -4.3866 -4.3671 -4.3000 -4.2941 -4.2573 -4.2190 -4.1716 -4.1379 -4.1198 -4.0975 -4.0825 -4.0562 -4.0532 -4.0212 -3.9877 -3.9866 -3.9231 -3.9160 -3.8868 -3.8560 -3.8326 -3.8129 -3.7779 -3.7232 -3.7166 -3.6310 -3.6239 -3.6031 -3.5918 -3.5703 -3.4947 -3.4941 -3.4726 -3.4687 -3.4481 -3.4087 -3.3848 -3.3208 -3.2973 -3.2754 -3.2217 -3.2153 -3.1349 -3.0701 -3.0635 -3.0480 -3.0152 -2.9934 -2.9702 -2.9335 -2.9049 -2.4298 -2.0560 -1.6073 -1.5735 -1.3297 -0.9057 -0.5290 -0.1310 0.5189 0.6344 1.3702 2.1001 2.8699 3.0945 3.7866 4.0678 4.2917 4.4171 4.6540 5.0376 5.1616 5.3135 5.4873 5.7521 5.8911 5.9914 6.3066 6.3124 6.6073 6.7493 7.0667 7.1776 7.3059 7.3794 7.6554 7.7470 7.9680 8.1477 8.3094 8.3755 8.5523 8.7843 8.8502 8.9195 9.2164 9.4036 9.4669 9.6336 9.8975 9.9978 10.1870 10.4587 -16.3602 -8.7832 -8.1850 -7.5922 -7.1211 -6.5890 -6.1642 -5.8042 -5.7621 -5.7506 -5.5922 -5.5702 -5.5572 -5.4062 -5.3917 -5.3570 -5.2428 -5.2118 -5.1464 -5.1163 -5.1112 -5.0155 -4.9579 -4.9511 -4.8787 -4.8499 -4.8144 -4.7935 -4.7226 -4.6937 -4.6611 -4.6409 -4.6012 -4.5440 -4.5230 -4.4848 -4.4387 -4.3866 -4.3669 -4.3003 -4.2940 -4.2574 -4.2190 -4.1714 -4.1383 -4.1201 -4.0978 -4.0824 -4.0564 -4.0528 -4.0212 -3.9878 -3.9866 -3.9230 -3.9160 -3.8864 -3.8561 -3.8327 -3.8128 -3.7779 -3.7234 -3.7166 -3.6311 -3.6238 -3.6033 -3.5918 -3.5703 -3.4947 -3.4941 -3.4725 -3.4686 -3.4481 -3.4088 -3.3847 -3.3208 -3.2974 -3.2755 -3.2215 -3.2154 -3.1349 -3.0700 -3.0634 -3.0479 -3.0150 -2.9932 -2.9703 -2.9337 -2.9052 -2.4300 -2.0565 -1.6074 -1.5735 -1.3299 -0.9059 -0.5290 -0.1311 0.5190 0.6344 1.3702 2.0999 2.8696 3.0949 3.7865 4.0678 4.2921 4.4175 4.6541 5.0379 5.1617 5.3137 5.4878 5.7528 5.8912 5.9914 6.3065 6.3124 6.6075 6.7488 7.0671 7.1769 7.3059 7.3797 7.6551 7.7462 7.9680 8.1476 8.3092 8.3751 8.5524 8.7850 8.8500 8.9192 9.2159 9.4037 9.4673 9.6339 9.8974 9.9978 10.1872 10.4590 -16.3797 -9.8505 -8.9551 -7.6693 -6.5331 -6.1912 -6.1405 -6.0056 -5.9861 -5.9615 -5.8888 -5.8609 -5.7840 -5.6522 -5.6389 -5.4842 -5.4684 -5.4673 -5.4069 -5.3830 -5.3259 -5.1036 -5.0959 -4.9777 -4.8423 -4.8247 -4.6571 -4.5345 -4.4975 -4.4695 -4.4319 -4.4064 -4.3866 -4.3745 -4.3474 -4.3125 -4.2873 -4.2725 -4.2672 -4.2440 -4.2339 -4.2333 -4.2234 -4.1982 -4.1062 -4.1005 -4.0854 -4.0626 -3.9935 -3.9624 -3.8866 -3.8441 -3.8229 -3.6934 -3.6844 -3.6193 -3.6115 -3.5821 -3.5156 -3.4713 -3.4630 -3.4309 -3.4289 -3.3727 -3.3499 -3.2850 -3.2679 -3.2522 -3.2302 -3.1672 -3.1599 -3.1411 -3.1275 -3.1153 -3.0915 -3.0892 -3.0720 -3.0669 -3.0334 -3.0231 -2.9949 -2.9900 -2.9422 -2.9343 -2.9021 -2.8850 -2.8811 -2.7122 -2.2558 -1.6759 -1.5444 -1.5289 -1.2848 -0.8100 -0.5531 -0.1871 0.2169 0.5900 0.9075 0.9390 1.4076 2.3633 2.7948 2.9121 3.0428 3.2039 3.4886 3.9525 3.9666 4.4001 4.4497 4.6119 4.8009 4.9073 5.7882 5.9047 6.3753 6.6620 6.7402 7.1589 7.1633 7.5545 7.7011 7.8178 8.2183 8.5371 8.7807 8.8429 9.2443 9.3470 9.4661 9.6944 9.7991 9.9093 10.1601 10.4913 10.5429 10.6311 10.7448 10.7723 -16.3719 -9.5559 -8.7153 -7.4961 -6.4584 -6.3025 -6.2410 -6.0855 -5.9623 -5.9480 -5.7963 -5.7525 -5.7105 -5.6015 -5.5096 -5.4022 -5.3960 -5.3816 -5.3384 -5.2837 -5.2228 -5.0684 -5.0331 -4.9528 -4.8758 -4.8348 -4.7650 -4.6313 -4.5637 -4.5311 -4.5028 -4.4957 -4.4416 -4.3684 -4.3488 -4.3216 -4.3169 -4.3081 -4.2912 -4.2821 -4.2381 -4.2197 -4.2004 -4.1884 -4.1636 -4.1468 -4.1147 -4.0881 -4.0731 -3.9753 -3.9056 -3.9002 -3.8361 -3.8108 -3.8046 -3.7367 -3.6890 -3.6675 -3.6257 -3.6027 -3.5600 -3.5072 -3.4803 -3.4694 -3.4426 -3.4300 -3.4046 -3.3847 -3.3505 -3.2569 -3.2485 -3.2440 -3.2167 -3.2148 -3.1609 -3.1545 -3.1433 -3.1138 -3.1068 -3.0972 -3.0739 -3.0081 -3.0031 -2.9872 -2.9696 -2.9404 -2.8011 -2.5952 -2.5275 -2.3582 -2.0519 -1.5748 -1.0760 -0.5688 -0.4753 -0.1432 0.3085 0.8406 1.1440 1.3077 1.9728 2.7437 3.0683 3.3841 3.4083 3.7729 3.8325 4.2395 4.5623 4.7130 4.9073 4.9424 5.1154 5.3397 6.0333 6.0875 6.5344 6.7763 6.9797 7.1959 7.3683 7.4951 7.7193 7.9411 8.0013 8.3178 8.3773 8.4747 8.7533 9.0012 9.3144 9.4351 9.5889 9.8205 9.9012 10.2015 10.3538 10.4757 10.5607 10.8189 -16.3719 -9.5559 -8.7153 -7.4961 -6.4583 -6.3027 -6.2411 -6.0855 -5.9622 -5.9478 -5.7960 -5.7526 -5.7106 -5.6016 -5.5094 -5.4023 -5.3962 -5.3816 -5.3385 -5.2837 -5.2228 -5.0687 -5.0329 -4.9527 -4.8755 -4.8349 -4.7649 -4.6314 -4.5637 -4.5313 -4.5028 -4.4958 -4.4416 -4.3684 -4.3488 -4.3216 -4.3169 -4.3079 -4.2909 -4.2815 -4.2379 -4.2199 -4.2006 -4.1884 -4.1637 -4.1469 -4.1147 -4.0881 -4.0731 -3.9752 -3.9056 -3.9001 -3.8361 -3.8108 -3.8045 -3.7368 -3.6888 -3.6677 -3.6255 -3.6029 -3.5600 -3.5073 -3.4804 -3.4694 -3.4427 -3.4301 -3.4045 -3.3847 -3.3505 -3.2569 -3.2485 -3.2440 -3.2167 -3.2147 -3.1608 -3.1545 -3.1433 -3.1139 -3.1067 -3.0971 -3.0738 -3.0081 -3.0032 -2.9874 -2.9696 -2.9404 -2.8011 -2.5954 -2.5276 -2.3582 -2.0515 -1.5749 -1.0762 -0.5685 -0.4747 -0.1438 0.3076 0.8405 1.1429 1.3075 1.9736 2.7449 3.0685 3.3849 3.4084 3.7724 3.8322 4.2398 4.5622 4.7132 4.9069 4.9428 5.1153 5.3389 6.0335 6.0880 6.5343 6.7766 6.9795 7.1961 7.3685 7.4946 7.7190 7.9405 8.0019 8.3179 8.3776 8.4746 8.7540 9.0006 9.3140 9.4352 9.5887 9.8207 9.9007 10.2016 10.3542 10.4758 10.5608 10.8189 -16.3621 -9.0087 -8.3107 -7.2892 -6.9665 -6.4576 -6.3372 -6.1284 -5.9015 -5.7795 -5.6289 -5.5634 -5.5198 -5.4765 -5.3714 -5.2961 -5.2599 -5.2448 -5.2125 -5.1503 -5.1077 -5.0100 -4.9619 -4.9140 -4.8867 -4.8574 -4.8161 -4.7747 -4.7267 -4.6631 -4.6477 -4.6076 -4.5694 -4.5242 -4.4833 -4.4589 -4.4418 -4.3694 -4.3171 -4.2834 -4.2607 -4.2424 -4.2207 -4.2002 -4.1506 -4.1305 -4.1130 -4.1007 -4.0628 -4.0472 -4.0183 -3.9582 -3.9265 -3.9209 -3.8766 -3.8522 -3.8124 -3.7995 -3.7771 -3.7625 -3.7308 -3.7034 -3.6322 -3.5931 -3.5500 -3.5426 -3.5315 -3.4648 -3.4486 -3.4175 -3.4020 -3.3650 -3.3341 -3.3047 -3.2806 -3.2275 -3.1874 -3.1434 -3.1255 -3.1166 -3.1004 -3.0856 -3.0679 -3.0249 -3.0138 -2.9897 -2.9626 -2.8103 -2.5527 -2.3975 -2.1468 -1.7042 -1.1439 -0.5242 -0.2675 0.0635 0.6605 0.9729 1.5979 1.8645 2.2089 2.8400 3.3960 3.6254 3.8426 4.2617 4.5202 4.9536 5.1344 5.3675 5.5058 5.5862 5.7927 5.9774 6.0797 6.2538 6.5557 6.8156 6.9606 7.0397 7.2323 7.5088 7.6436 7.8001 7.9074 8.0792 8.2698 8.3812 8.7223 8.9844 9.0492 9.1373 9.3245 9.5547 9.8025 9.9121 10.0889 10.1967 10.2530 10.5901 -16.3621 -9.0087 -8.3107 -7.2891 -6.9665 -6.4575 -6.3372 -6.1286 -5.9015 -5.7796 -5.6291 -5.5633 -5.5198 -5.4766 -5.3714 -5.2963 -5.2601 -5.2449 -5.2124 -5.1500 -5.1077 -5.0102 -4.9618 -4.9138 -4.8865 -4.8573 -4.8159 -4.7748 -4.7266 -4.6632 -4.6478 -4.6076 -4.5693 -4.5242 -4.4830 -4.4589 -4.4417 -4.3692 -4.3170 -4.2834 -4.2606 -4.2422 -4.2205 -4.2003 -4.1506 -4.1304 -4.1132 -4.1006 -4.0630 -4.0471 -4.0184 -3.9583 -3.9266 -3.9209 -3.8767 -3.8523 -3.8124 -3.7995 -3.7770 -3.7624 -3.7309 -3.7033 -3.6321 -3.5931 -3.5501 -3.5427 -3.5316 -3.4649 -3.4487 -3.4175 -3.4018 -3.3650 -3.3341 -3.3047 -3.2806 -3.2275 -3.1874 -3.1434 -3.1254 -3.1165 -3.1003 -3.0856 -3.0679 -3.0250 -3.0138 -2.9898 -2.9626 -2.8102 -2.5527 -2.3976 -2.1471 -1.7042 -1.1440 -0.5243 -0.2675 0.0634 0.6603 0.9727 1.5977 1.8647 2.2078 2.8403 3.3970 3.6257 3.8428 4.2623 4.5201 4.9538 5.1346 5.3679 5.5064 5.5862 5.7924 5.9774 6.0797 6.2535 6.5557 6.8157 6.9599 7.0398 7.2327 7.5085 7.6431 7.8000 7.9071 8.0784 8.2700 8.3811 8.7221 8.9843 9.0496 9.1374 9.3249 9.5550 9.8025 9.9123 10.0890 10.1968 10.2530 10.5901 -16.3578 -8.5332 -7.9898 -7.7197 -7.0328 -6.6240 -6.3738 -6.1286 -5.8355 -5.6857 -5.4668 -5.4253 -5.3986 -5.3736 -5.3122 -5.2623 -5.2128 -5.1999 -5.0802 -5.0720 -5.0439 -5.0066 -4.9836 -4.9472 -4.9235 -4.8837 -4.8596 -4.7877 -4.7349 -4.7189 -4.7153 -4.6965 -4.6709 -4.5760 -4.5407 -4.4986 -4.4593 -4.4361 -4.4198 -4.3729 -4.3037 -4.2674 -4.2637 -4.2462 -4.2123 -4.1698 -4.1566 -4.1191 -4.1080 -4.0741 -4.0368 -4.0235 -4.0148 -3.9971 -3.9767 -3.8802 -3.8068 -3.7913 -3.7565 -3.7404 -3.7107 -3.6912 -3.6651 -3.6409 -3.6270 -3.5734 -3.5522 -3.5226 -3.5091 -3.4794 -3.4230 -3.4048 -3.3818 -3.3547 -3.3262 -3.2854 -3.2829 -3.2489 -3.1859 -3.1310 -3.1062 -3.0924 -3.0730 -3.0573 -3.0382 -3.0097 -2.9824 -2.8529 -2.5150 -2.3450 -2.1202 -1.7919 -1.1752 -0.4517 -0.2021 0.0927 0.6152 1.0799 1.7969 2.0047 2.6643 3.5769 3.6638 3.8156 4.2212 4.4088 4.5548 4.5901 4.7281 5.0557 5.3386 5.8519 6.0222 6.3083 6.3835 6.4860 6.7670 6.8010 6.8954 7.0992 7.1368 7.6263 7.8937 7.9916 8.2706 8.3686 8.4181 8.5896 8.7393 8.9133 9.0800 9.2688 9.3257 9.4198 9.5912 9.7261 9.9566 10.0827 10.2561 10.3003 -16.3578 -8.5332 -7.9899 -7.7196 -7.0326 -6.6242 -6.3737 -6.1286 -5.8356 -5.6862 -5.4669 -5.4253 -5.3987 -5.3737 -5.3126 -5.2622 -5.2128 -5.1999 -5.0801 -5.0719 -5.0439 -5.0067 -4.9834 -4.9472 -4.9236 -4.8835 -4.8594 -4.7875 -4.7347 -4.7188 -4.7151 -4.6964 -4.6709 -4.5759 -4.5407 -4.4985 -4.4591 -4.4361 -4.4197 -4.3729 -4.3037 -4.2674 -4.2637 -4.2464 -4.2121 -4.1697 -4.1569 -4.1194 -4.1081 -4.0741 -4.0368 -4.0234 -4.0147 -3.9971 -3.9767 -3.8800 -3.8067 -3.7912 -3.7566 -3.7406 -3.7108 -3.6912 -3.6651 -3.6408 -3.6270 -3.5735 -3.5521 -3.5225 -3.5091 -3.4794 -3.4230 -3.4049 -3.3818 -3.3547 -3.3262 -3.2854 -3.2830 -3.2490 -3.1858 -3.1310 -3.1061 -3.0923 -3.0729 -3.0573 -3.0381 -3.0099 -2.9825 -2.8531 -2.5151 -2.3451 -2.1205 -1.7921 -1.1754 -0.4516 -0.2021 0.0925 0.6153 1.0798 1.7969 2.0045 2.6643 3.5768 3.6635 3.8160 4.2214 4.4090 4.5550 4.5903 4.7287 5.0554 5.3390 5.8522 6.0221 6.3087 6.3836 6.4860 6.7675 6.8013 6.8952 7.0987 7.1365 7.6256 7.8937 7.9916 8.2704 8.3681 8.4179 8.5893 8.7394 8.9134 9.0804 9.2691 9.3258 9.4192 9.5909 9.7261 9.9571 10.0828 10.2560 10.3007 -16.3621 -9.0089 -8.3110 -7.2893 -6.9666 -6.4577 -6.3373 -6.1283 -5.9007 -5.7797 -5.6288 -5.5626 -5.5203 -5.4764 -5.3717 -5.2963 -5.2597 -5.2451 -5.2128 -5.1504 -5.1074 -5.0100 -4.9623 -4.9150 -4.8870 -4.8565 -4.8164 -4.7739 -4.7270 -4.6630 -4.6475 -4.6078 -4.5691 -4.5239 -4.4834 -4.4590 -4.4412 -4.3691 -4.3174 -4.2835 -4.2609 -4.2423 -4.2199 -4.2008 -4.1496 -4.1302 -4.1137 -4.1009 -4.0631 -4.0471 -4.0178 -3.9585 -3.9262 -3.9210 -3.8765 -3.8522 -3.8120 -3.7990 -3.7770 -3.7628 -3.7304 -3.7039 -3.6319 -3.5936 -3.5500 -3.5422 -3.5318 -3.4647 -3.4486 -3.4173 -3.4018 -3.3649 -3.3339 -3.3047 -3.2812 -3.2276 -3.1874 -3.1436 -3.1257 -3.1162 -3.1005 -3.0854 -3.0679 -3.0250 -3.0139 -2.9896 -2.9631 -2.8102 -2.5537 -2.3973 -2.1463 -1.7046 -1.1437 -0.5223 -0.2680 0.0627 0.6612 0.9720 1.5994 1.8623 2.2064 2.8402 3.3979 3.6281 3.8408 4.2526 4.5206 4.9662 5.1314 5.3949 5.4910 5.5784 5.7864 5.9734 6.0726 6.2605 6.5585 6.8195 6.9573 7.0383 7.1999 7.5220 7.6787 7.8247 7.8984 8.1062 8.2628 8.3540 8.7484 8.8326 9.0557 9.1829 9.3541 9.5334 9.7807 9.9513 10.0536 10.2099 10.3803 10.6254 -16.3621 -9.0089 -8.3109 -7.2892 -6.9666 -6.4576 -6.3373 -6.1284 -5.9007 -5.7800 -5.6290 -5.5625 -5.5203 -5.4763 -5.3718 -5.2964 -5.2598 -5.2452 -5.2128 -5.1502 -5.1073 -5.0102 -4.9623 -4.9150 -4.8868 -4.8564 -4.8163 -4.7738 -4.7270 -4.6631 -4.6473 -4.6079 -4.5690 -4.5238 -4.4832 -4.4590 -4.4411 -4.3690 -4.3175 -4.2834 -4.2609 -4.2425 -4.2200 -4.2008 -4.1498 -4.1303 -4.1137 -4.1009 -4.0631 -4.0470 -4.0179 -3.9585 -3.9262 -3.9209 -3.8765 -3.8522 -3.8120 -3.7990 -3.7769 -3.7628 -3.7304 -3.7039 -3.6319 -3.5936 -3.5500 -3.5422 -3.5318 -3.4647 -3.4486 -3.4174 -3.4018 -3.3649 -3.3339 -3.3048 -3.2811 -3.2277 -3.1874 -3.1436 -3.1256 -3.1161 -3.1004 -3.0853 -3.0678 -3.0250 -3.0139 -2.9897 -2.9631 -2.8100 -2.5539 -2.3974 -2.1466 -1.7047 -1.1439 -0.5221 -0.2681 0.0626 0.6613 0.9718 1.5995 1.8623 2.2064 2.8400 3.3979 3.6281 3.8408 4.2528 4.5207 4.9662 5.1316 5.3952 5.4912 5.5787 5.7859 5.9737 6.0734 6.2601 6.5583 6.8194 6.9568 7.0381 7.1999 7.5220 7.6789 7.8248 7.8983 8.1066 8.2622 8.3539 8.7481 8.8327 9.0560 9.1830 9.3544 9.5337 9.7804 9.9512 10.0534 10.2097 10.3805 10.6257 -16.3719 -9.5560 -8.7156 -7.4964 -6.4591 -6.3027 -6.2405 -6.0850 -5.9623 -5.9478 -5.7960 -5.7523 -5.7108 -5.6013 -5.5103 -5.4026 -5.3960 -5.3816 -5.3383 -5.2840 -5.2229 -5.0672 -5.0339 -4.9530 -4.8772 -4.8333 -4.7653 -4.6304 -4.5633 -4.5314 -4.5030 -4.4958 -4.4414 -4.3683 -4.3489 -4.3224 -4.3166 -4.3077 -4.2906 -4.2810 -4.2375 -4.2199 -4.2001 -4.1889 -4.1643 -4.1470 -4.1149 -4.0879 -4.0731 -3.9760 -3.9055 -3.8998 -3.8365 -3.8118 -3.8038 -3.7355 -3.6880 -3.6681 -3.6252 -3.6030 -3.5602 -3.5076 -3.4801 -3.4690 -3.4428 -3.4297 -3.4043 -3.3842 -3.3503 -3.2571 -3.2483 -3.2442 -3.2167 -3.2145 -3.1607 -3.1548 -3.1429 -3.1137 -3.1068 -3.0970 -3.0738 -3.0080 -3.0033 -2.9874 -2.9700 -2.9407 -2.8024 -2.5953 -2.5277 -2.3580 -2.0529 -1.5731 -1.0759 -0.5680 -0.4744 -0.1423 0.3063 0.8386 1.1404 1.3103 1.9699 2.7478 3.0711 3.3847 3.4012 3.7712 3.8339 4.2377 4.5674 4.7166 4.9262 4.9493 5.0837 5.3373 6.0302 6.0888 6.5449 6.7801 6.9910 7.1979 7.3652 7.4824 7.7125 7.9311 7.9820 8.3127 8.3878 8.4493 8.8698 9.0893 9.1795 9.4280 9.4655 9.8499 9.9977 10.1568 10.3758 10.4175 10.6736 10.7736 -16.3689 -9.4132 -8.6048 -7.4297 -6.7086 -6.4012 -6.1428 -5.9776 -5.8906 -5.8795 -5.7591 -5.7272 -5.7188 -5.5376 -5.5059 -5.3971 -5.3464 -5.3446 -5.3132 -5.2370 -5.1947 -5.0427 -5.0144 -4.9383 -4.8830 -4.8392 -4.8014 -4.6624 -4.5985 -4.5959 -4.5351 -4.5003 -4.4727 -4.3966 -4.3809 -4.3684 -4.3559 -4.3450 -4.2877 -4.2729 -4.2310 -4.2172 -4.1920 -4.1768 -4.1658 -4.1212 -4.1158 -4.0718 -4.0578 -4.0317 -3.9768 -3.8807 -3.8494 -3.8345 -3.8283 -3.7604 -3.7580 -3.7238 -3.6621 -3.6439 -3.6080 -3.5843 -3.5589 -3.5208 -3.4708 -3.4681 -3.4329 -3.3790 -3.3432 -3.3128 -3.2961 -3.2935 -3.2684 -3.2471 -3.2467 -3.2164 -3.1766 -3.1513 -3.1010 -3.0940 -3.0737 -3.0525 -3.0383 -3.0026 -2.9822 -2.9579 -2.9199 -2.8300 -2.5619 -2.1264 -1.5681 -1.4751 -1.2009 -0.9104 -0.8170 -0.2721 0.5305 0.6799 1.3162 2.0644 2.0881 2.8227 3.2031 3.4370 3.4780 3.7450 4.2409 4.2502 4.7726 4.8984 5.0834 5.1619 5.4130 5.5392 6.0471 6.2933 6.4905 6.7118 7.0017 7.3938 7.3991 7.5448 7.8628 8.0027 8.1594 8.1880 8.4786 8.5431 8.5916 8.7860 9.0334 9.2169 9.2877 9.5910 9.8721 9.8975 10.1065 10.1235 10.2221 10.4476 -16.3622 -9.0086 -8.3104 -7.2885 -6.9668 -6.4575 -6.3373 -6.1293 -5.9006 -5.7806 -5.6294 -5.5627 -5.5198 -5.4765 -5.3713 -5.2963 -5.2602 -5.2446 -5.2125 -5.1492 -5.1076 -5.0105 -4.9620 -4.9138 -4.8863 -4.8570 -4.8162 -4.7742 -4.7271 -4.6632 -4.6476 -4.6075 -4.5694 -4.5237 -4.4835 -4.4594 -4.4421 -4.3691 -4.3174 -4.2833 -4.2611 -4.2422 -4.2204 -4.2003 -4.1503 -4.1307 -4.1136 -4.1007 -4.0626 -4.0476 -4.0190 -3.9587 -3.9266 -3.9210 -3.8766 -3.8520 -3.8125 -3.7988 -3.7770 -3.7628 -3.7308 -3.7037 -3.6321 -3.5931 -3.5500 -3.5426 -3.5317 -3.4649 -3.4486 -3.4173 -3.4020 -3.3647 -3.3343 -3.3050 -3.2808 -3.2277 -3.1872 -3.1436 -3.1254 -3.1161 -3.1004 -3.0853 -3.0682 -3.0249 -3.0139 -2.9895 -2.9627 -2.8095 -2.5536 -2.3973 -2.1469 -1.7043 -1.1446 -0.5228 -0.2681 0.0633 0.6615 0.9719 1.5995 1.8652 2.2087 2.8402 3.3945 3.6209 3.8558 4.2535 4.5193 4.9625 5.1270 5.3566 5.4823 5.6158 5.8183 5.9711 6.0739 6.2600 6.5544 6.8052 6.9846 7.0142 7.2560 7.4497 7.5328 7.8326 7.9958 8.1607 8.2676 8.4822 8.7309 8.8373 8.9962 9.1402 9.2276 9.5564 9.7994 9.9465 10.0195 10.3151 10.3890 10.6414 -16.3622 -9.0085 -8.3103 -7.2885 -6.9668 -6.4576 -6.3373 -6.1293 -5.9006 -5.7805 -5.6294 -5.5627 -5.5199 -5.4765 -5.3713 -5.2963 -5.2604 -5.2447 -5.2124 -5.1491 -5.1077 -5.0106 -4.9619 -4.9136 -4.8862 -4.8571 -4.8161 -4.7743 -4.7270 -4.6632 -4.6478 -4.6075 -4.5694 -4.5239 -4.4835 -4.4594 -4.4421 -4.3690 -4.3172 -4.2834 -4.2610 -4.2418 -4.2201 -4.2004 -4.1500 -4.1305 -4.1138 -4.1007 -4.0628 -4.0477 -4.0190 -3.9588 -3.9267 -3.9210 -3.8767 -3.8521 -3.8125 -3.7988 -3.7770 -3.7628 -3.7309 -3.7036 -3.6320 -3.5932 -3.5501 -3.5427 -3.5318 -3.4650 -3.4487 -3.4172 -3.4018 -3.3648 -3.3344 -3.3049 -3.2808 -3.2277 -3.1873 -3.1436 -3.1253 -3.1162 -3.1004 -3.0853 -3.0683 -3.0250 -3.0139 -2.9895 -2.9627 -2.8096 -2.5535 -2.3974 -2.1470 -1.7042 -1.1444 -0.5231 -0.2679 0.0634 0.6612 0.9717 1.5991 1.8654 2.2076 2.8407 3.3954 3.6213 3.8559 4.2539 4.5192 4.9628 5.1272 5.3566 5.4824 5.6159 5.8181 5.9710 6.0732 6.2601 6.5545 6.8056 6.9844 7.0145 7.2562 7.4495 7.5323 7.8320 7.9956 8.1599 8.2679 8.4824 8.7310 8.8378 8.9964 9.1402 9.2274 9.5561 9.7994 9.9464 10.0199 10.3151 10.3896 10.6415 -16.3567 -8.5031 -7.9143 -7.2442 -7.1991 -6.8685 -6.4846 -6.2139 -5.9776 -5.6487 -5.4345 -5.4202 -5.3100 -5.2984 -5.2532 -5.2086 -5.1445 -5.1376 -5.1224 -5.1004 -5.0281 -4.9890 -4.9534 -4.9424 -4.9128 -4.8645 -4.8515 -4.8417 -4.8029 -4.7793 -4.7608 -4.7056 -4.6775 -4.5984 -4.5802 -4.5306 -4.4892 -4.4387 -4.4250 -4.3608 -4.3481 -4.3228 -4.3010 -4.2890 -4.2596 -4.2315 -4.1775 -4.1337 -4.1046 -4.0937 -4.0658 -4.0158 -4.0103 -3.9977 -3.9688 -3.8774 -3.8204 -3.7719 -3.7597 -3.7504 -3.7164 -3.6609 -3.6557 -3.5914 -3.5680 -3.5483 -3.5338 -3.5050 -3.4666 -3.4216 -3.3968 -3.3726 -3.3415 -3.2975 -3.2824 -3.2661 -3.2237 -3.1720 -3.1653 -3.1399 -3.1371 -3.1187 -3.1057 -3.0952 -3.0619 -3.0298 -2.9773 -2.9395 -2.8119 -2.6491 -2.1953 -1.8299 -1.3656 -0.6132 0.1904 0.8517 1.2466 1.4096 1.7993 2.3568 2.4687 2.7707 3.3550 3.6420 3.8337 4.1188 4.3686 4.5411 4.8272 5.1454 5.3502 5.4839 5.7190 6.0600 6.3581 6.4436 6.6643 6.9028 7.0598 7.3124 7.5866 7.8076 7.8745 8.0936 8.1489 8.5068 8.7499 8.8465 9.0617 9.2078 9.3443 9.4877 9.5941 9.8124 9.9639 9.9963 10.0514 10.3042 10.4952 10.6861 -16.3568 -8.5031 -7.9143 -7.2442 -7.1990 -6.8685 -6.4847 -6.2137 -5.9778 -5.6488 -5.4345 -5.4202 -5.3102 -5.2984 -5.2532 -5.2086 -5.1445 -5.1377 -5.1224 -5.1003 -5.0282 -4.9889 -4.9534 -4.9423 -4.9128 -4.8644 -4.8514 -4.8417 -4.8029 -4.7793 -4.7608 -4.7057 -4.6774 -4.5983 -4.5802 -4.5306 -4.4890 -4.4385 -4.4250 -4.3609 -4.3481 -4.3229 -4.3010 -4.2889 -4.2595 -4.2315 -4.1771 -4.1338 -4.1046 -4.0937 -4.0659 -4.0159 -4.0104 -3.9976 -3.9688 -3.8773 -3.8204 -3.7718 -3.7597 -3.7506 -3.7165 -3.6609 -3.6556 -3.5915 -3.5681 -3.5481 -3.5339 -3.5048 -3.4666 -3.4217 -3.3970 -3.3727 -3.3414 -3.2975 -3.2824 -3.2660 -3.2238 -3.1720 -3.1652 -3.1399 -3.1370 -3.1188 -3.1058 -3.0952 -3.0619 -3.0298 -2.9773 -2.9395 -2.8119 -2.6491 -2.1953 -1.8301 -1.3655 -0.6133 0.1902 0.8521 1.2463 1.4096 1.7989 2.3569 2.4686 2.7699 3.3554 3.6419 3.8349 4.1193 4.3688 4.5411 4.8268 5.1455 5.3502 5.4839 5.7194 6.0602 6.3583 6.4437 6.6639 6.9025 7.0597 7.3127 7.5862 7.8077 7.8743 8.0934 8.1484 8.5069 8.7498 8.8467 9.0615 9.2079 9.3439 9.4876 9.5940 9.8127 9.9642 9.9962 10.0518 10.3045 10.4951 10.6859 -16.3567 -8.5036 -7.9145 -7.2441 -7.1993 -6.8684 -6.4842 -6.2145 -5.9769 -5.6482 -5.4339 -5.4208 -5.3102 -5.2984 -5.2531 -5.2085 -5.1451 -5.1377 -5.1228 -5.1010 -5.0275 -4.9896 -4.9534 -4.9417 -4.9135 -4.8642 -4.8520 -4.8424 -4.8024 -4.7790 -4.7609 -4.7056 -4.6769 -4.5984 -4.5800 -4.5302 -4.4888 -4.4384 -4.4254 -4.3602 -4.3479 -4.3230 -4.3011 -4.2889 -4.2602 -4.2305 -4.1781 -4.1335 -4.1046 -4.0925 -4.0656 -4.0162 -4.0106 -3.9976 -3.9688 -3.8771 -3.8206 -3.7714 -3.7593 -3.7507 -3.7165 -3.6611 -3.6565 -3.5913 -3.5673 -3.5488 -3.5334 -3.5048 -3.4663 -3.4217 -3.3966 -3.3725 -3.3415 -3.2980 -3.2824 -3.2664 -3.2237 -3.1719 -3.1652 -3.1399 -3.1369 -3.1190 -3.1058 -3.0951 -3.0619 -3.0303 -2.9773 -2.9393 -2.8118 -2.6493 -2.1956 -1.8292 -1.3665 -0.6126 0.1910 0.8498 1.2498 1.4086 1.7977 2.3551 2.4709 2.7687 3.3526 3.6433 3.8346 4.1203 4.3701 4.5346 4.8272 5.1576 5.3570 5.4507 5.7371 6.1016 6.3535 6.3920 6.6783 6.9067 6.9872 7.4022 7.6249 7.7465 7.8520 8.0775 8.2449 8.5534 8.6223 8.8860 8.9993 9.2228 9.3784 9.4636 9.6561 9.8086 9.9068 10.0076 10.0584 10.1461 10.6301 10.7128 -16.3602 -8.7825 -8.1843 -7.5919 -7.1208 -6.5895 -6.1645 -5.8048 -5.7622 -5.7513 -5.5920 -5.5707 -5.5564 -5.4059 -5.3920 -5.3570 -5.2420 -5.2123 -5.1462 -5.1166 -5.1103 -5.0158 -4.9574 -4.9502 -4.8786 -4.8491 -4.8145 -4.7935 -4.7223 -4.6933 -4.6613 -4.6413 -4.6018 -4.5439 -4.5237 -4.4851 -4.4401 -4.3862 -4.3670 -4.3002 -4.2940 -4.2578 -4.2194 -4.1711 -4.1395 -4.1203 -4.0977 -4.0825 -4.0572 -4.0531 -4.0211 -3.9882 -3.9867 -3.9229 -3.9161 -3.8859 -3.8564 -3.8329 -3.8124 -3.7777 -3.7243 -3.7165 -3.6311 -3.6239 -3.6030 -3.5918 -3.5705 -3.4949 -3.4939 -3.4729 -3.4687 -3.4480 -3.4088 -3.3850 -3.3209 -3.2978 -3.2754 -3.2206 -3.2153 -3.1349 -3.0703 -3.0634 -3.0477 -3.0150 -2.9932 -2.9704 -2.9326 -2.9059 -2.4299 -2.0571 -1.6070 -1.5735 -1.3301 -0.9058 -0.5281 -0.1317 0.5201 0.6348 1.3712 2.1001 2.8701 3.0978 3.7785 4.0923 4.2743 4.4163 4.6559 5.0349 5.1860 5.3140 5.4362 5.7543 5.8885 6.0577 6.3128 6.3140 6.4915 6.8604 7.0677 7.1646 7.3023 7.3444 7.6218 7.8130 7.9612 8.0653 8.3279 8.4285 8.5623 8.7322 8.8473 8.9632 9.1494 9.4134 9.5052 9.7226 9.8005 10.1271 10.2590 10.4385 -16.3578 -8.5323 -7.9895 -7.7195 -7.0323 -6.6253 -6.3734 -6.1287 -5.8358 -5.6879 -5.4658 -5.4252 -5.3992 -5.3733 -5.3121 -5.2624 -5.2123 -5.2002 -5.0798 -5.0713 -5.0440 -5.0067 -4.9835 -4.9461 -4.9240 -4.8834 -4.8586 -4.7875 -4.7346 -4.7186 -4.7151 -4.6961 -4.6713 -4.5760 -4.5408 -4.4994 -4.4593 -4.4365 -4.4205 -4.3726 -4.3040 -4.2680 -4.2637 -4.2467 -4.2119 -4.1695 -4.1578 -4.1206 -4.1081 -4.0740 -4.0367 -4.0230 -4.0145 -3.9975 -3.9764 -3.8799 -3.8072 -3.7914 -3.7565 -3.7409 -3.7108 -3.6912 -3.6651 -3.6402 -3.6268 -3.5740 -3.5525 -3.5225 -3.5090 -3.4797 -3.4230 -3.4049 -3.3823 -3.3548 -3.3259 -3.2855 -3.2828 -3.2488 -3.1854 -3.1310 -3.1060 -3.0920 -3.0731 -3.0573 -3.0380 -3.0097 -2.9819 -2.8540 -2.5150 -2.3449 -2.1207 -1.7916 -1.1757 -0.4512 -0.2019 0.0914 0.6166 1.0801 1.7980 2.0047 2.6654 3.5759 3.6651 3.8146 4.2308 4.4080 4.5320 4.6017 4.7247 5.0852 5.3420 5.7719 6.0490 6.2807 6.4353 6.5141 6.6783 6.8485 6.9753 7.0452 7.1910 7.6349 7.8165 7.9283 8.2768 8.3071 8.5128 8.6280 8.7508 8.8553 9.0139 9.2195 9.3479 9.4890 9.6801 9.7728 9.9514 10.1046 10.2636 10.3675</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="3500">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00187 0.82421 0.81677 -0.01112 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03356 0.95667 0.92361 0.07709 -0.00010 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03364 0.95645 0.92305 0.07694 -0.00010 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99186 0.77313 -0.02830 -0.00125 -0.00013 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99182 0.77317 -0.02818 -0.00126 -0.00013 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02554 0.99839 0.19998 -0.00114 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02559 0.99844 0.20074 -0.00114 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03352 0.95615 0.92534 0.07617 -0.00010 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 0.99988 -0.02066 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00003 0.99996 -0.02070 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02817 -0.03439 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02816 -0.03440 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01005 -0.03468 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01003 -0.03465 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02809 -0.03437 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02806 -0.03440 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 0.99797 -0.02062 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99208 0.77216 -0.02781 -0.00126 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02815 -0.03447 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02817 -0.03445 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00539 0.33093 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00536 0.33017 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00545 0.33419 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02539 0.99841 0.20133 -0.00114 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01010 -0.03461 -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>
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">2</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="3500">-16.3845 -10.0013 -9.0820 -7.7672 -6.6015 -6.2379 -6.0487 -6.0485 -6.0079 -5.9349 -5.9085 -5.9082 -5.7696 -5.6909 -5.6903 -5.5208 -5.5142 -5.5138 -5.4430 -5.4425 -5.3866 -5.1269 -5.1260 -4.9853 -4.8218 -4.8194 -4.5791 -4.4702 -4.4635 -4.4591 -4.4120 -4.4117 -4.4054 -4.3213 -4.3207 -4.2998 -4.2910 -4.2683 -4.2681 -4.2677 -4.2674 -4.2344 -4.2284 -4.2277 -4.0396 -4.0395 -4.0363 -4.0347 -3.9942 -3.8732 -3.8540 -3.8539 -3.7396 -3.6219 -3.6206 -3.5541 -3.5532 -3.4748 -3.4694 -3.4688 -3.4489 -3.4122 -3.4119 -3.2808 -3.2788 -3.2566 -3.2562 -3.1817 -3.1637 -3.1123 -3.1122 -3.1095 -3.0741 -3.0738 -3.0447 -3.0444 -3.0328 -3.0326 -3.0216 -2.9542 -2.9538 -2.9503 -2.8944 -2.8931 -2.8254 -2.8234 -2.8233 -2.8224 -1.8843 -1.4909 -1.4885 -1.2269 -0.5870 -0.5847 -0.3677 -0.0353 -0.0342 0.1851 0.2615 0.2634 0.6470 2.1244 2.6656 2.7834 2.7865 3.0251 3.2774 3.6270 3.6310 4.3573 4.4876 4.4942 4.5016 4.7041 5.5713 5.5765 6.1876 6.5752 6.7836 7.2631 7.2679 7.3266 7.6138 7.6238 8.5908 8.8054 8.8073 9.1548 9.3423 9.3536 9.5021 9.8360 9.8955 9.8984 10.2051 10.3390 10.3749 10.5294 10.9084 11.1529 -16.3797 -9.8505 -8.9552 -7.6694 -6.5334 -6.1918 -6.1394 -6.0055 -5.9856 -5.9624 -5.8887 -5.8610 -5.7835 -5.6524 -5.6394 -5.4841 -5.4688 -5.4670 -5.4063 -5.3836 -5.3259 -5.1029 -5.0964 -4.9779 -4.8441 -4.8227 -4.6579 -4.5343 -4.4948 -4.4709 -4.4319 -4.4065 -4.3861 -4.3746 -4.3480 -4.3125 -4.2870 -4.2726 -4.2673 -4.2446 -4.2338 -4.2332 -4.2234 -4.1980 -4.1071 -4.0994 -4.0852 -4.0626 -3.9935 -3.9624 -3.8859 -3.8449 -3.8232 -3.6937 -3.6847 -3.6189 -3.6119 -3.5820 -3.5158 -3.4708 -3.4629 -3.4309 -3.4287 -3.3727 -3.3494 -3.2850 -3.2675 -3.2521 -3.2301 -3.1673 -3.1599 -3.1411 -3.1277 -3.1150 -3.0916 -3.0890 -3.0721 -3.0667 -3.0335 -3.0230 -2.9945 -2.9900 -2.9423 -2.9348 -2.9021 -2.8858 -2.8814 -2.7131 -2.2549 -1.6756 -1.5447 -1.5282 -1.2852 -0.8088 -0.5536 -0.1866 0.2168 0.5886 0.9071 0.9379 1.4074 2.3646 2.7950 2.9135 3.0418 3.2011 3.4896 3.9501 3.9693 4.3942 4.4432 4.6538 4.7709 4.9070 5.7841 5.9062 6.4027 6.6281 6.7452 7.1633 7.1818 7.5357 7.6961 7.8198 8.1811 8.5805 8.7923 8.8512 9.2576 9.3404 9.5051 9.6802 9.7692 9.8521 10.1291 10.4333 10.5256 10.6799 10.7625 10.8127 -16.3797 -9.8505 -8.9552 -7.6694 -6.5334 -6.1918 -6.1397 -6.0054 -5.9854 -5.9621 -5.8888 -5.8610 -5.7836 -5.6524 -5.6393 -5.4842 -5.4688 -5.4670 -5.4064 -5.3835 -5.3259 -5.1031 -5.0962 -4.9779 -4.8440 -4.8229 -4.6577 -4.5342 -4.4953 -4.4708 -4.4318 -4.4065 -4.3863 -4.3745 -4.3476 -4.3126 -4.2871 -4.2723 -4.2672 -4.2445 -4.2339 -4.2332 -4.2235 -4.1980 -4.1070 -4.0995 -4.0851 -4.0626 -3.9935 -3.9624 -3.8860 -3.8447 -3.8233 -3.6936 -3.6848 -3.6186 -3.6122 -3.5817 -3.5159 -3.4708 -3.4629 -3.4309 -3.4288 -3.3726 -3.3495 -3.2849 -3.2674 -3.2521 -3.2301 -3.1673 -3.1599 -3.1411 -3.1276 -3.1151 -3.0915 -3.0890 -3.0719 -3.0666 -3.0335 -3.0231 -2.9949 -2.9900 -2.9423 -2.9347 -2.9022 -2.8857 -2.8814 -2.7132 -2.2553 -1.6751 -1.5446 -1.5279 -1.2852 -0.8094 -0.5536 -0.1867 0.2165 0.5887 0.9063 0.9376 1.4085 2.3650 2.7951 2.9145 3.0412 3.2010 3.4891 3.9506 3.9688 4.3944 4.4445 4.6529 4.7701 4.9068 5.7840 5.9069 6.4025 6.6278 6.7456 7.1623 7.1823 7.5360 7.6968 7.8194 8.1809 8.5808 8.7924 8.8512 9.2573 9.3403 9.5049 9.6801 9.7692 9.8521 10.1291 10.4337 10.5258 10.6801 10.7627 10.8125 -16.3689 -9.4133 -8.6052 -7.4303 -6.7089 -6.4016 -6.1409 -5.9784 -5.8905 -5.8795 -5.7592 -5.7271 -5.7181 -5.5380 -5.5061 -5.3970 -5.3468 -5.3441 -5.3126 -5.2384 -5.1948 -5.0418 -5.0143 -4.9383 -4.8854 -4.8381 -4.8017 -4.6624 -4.5974 -4.5954 -4.5355 -4.5010 -4.4726 -4.3965 -4.3805 -4.3683 -4.3555 -4.3448 -4.2883 -4.2729 -4.2303 -4.2171 -4.1919 -4.1768 -4.1663 -4.1210 -4.1156 -4.0716 -4.0576 -4.0323 -3.9777 -3.8808 -3.8491 -3.8343 -3.8283 -3.7584 -3.7575 -3.7236 -3.6620 -3.6451 -3.6079 -3.5838 -3.5586 -3.5207 -3.4707 -3.4682 -3.4327 -3.3788 -3.3434 -3.3129 -3.2961 -3.2936 -3.2683 -3.2468 -3.2465 -3.2165 -3.1766 -3.1508 -3.1011 -3.0936 -3.0738 -3.0525 -3.0380 -3.0026 -2.9822 -2.9579 -2.9210 -2.8320 -2.5613 -2.1251 -1.5680 -1.4754 -1.1998 -0.9099 -0.8179 -0.2727 0.5302 0.6794 1.3157 2.0641 2.0849 2.8244 3.2043 3.4321 3.4796 3.7481 4.2358 4.2481 4.7556 4.9058 5.1561 5.1812 5.3239 5.5317 6.0648 6.2958 6.4632 6.7419 7.0482 7.3145 7.3979 7.5680 7.8587 8.1160 8.1651 8.2000 8.3636 8.4817 8.5898 8.7539 9.0406 9.2409 9.3233 9.5847 9.8097 9.9093 10.1024 10.2717 10.3725 10.4865 -16.3689 -9.4133 -8.6052 -7.4303 -6.7090 -6.4015 -6.1411 -5.9783 -5.8904 -5.8794 -5.7593 -5.7272 -5.7184 -5.5380 -5.5060 -5.3972 -5.3468 -5.3443 -5.3127 -5.2381 -5.1948 -5.0420 -5.0142 -4.9383 -4.8851 -4.8381 -4.8016 -4.6623 -4.5976 -4.5952 -4.5357 -4.5011 -4.4724 -4.3963 -4.3801 -4.3680 -4.3553 -4.3451 -4.2883 -4.2729 -4.2302 -4.2172 -4.1921 -4.1769 -4.1664 -4.1209 -4.1156 -4.0716 -4.0577 -4.0323 -3.9777 -3.8808 -3.8491 -3.8340 -3.8284 -3.7587 -3.7575 -3.7233 -3.6621 -3.6450 -3.6080 -3.5839 -3.5586 -3.5209 -3.4708 -3.4683 -3.4328 -3.3788 -3.3433 -3.3129 -3.2961 -3.2935 -3.2682 -3.2469 -3.2465 -3.2165 -3.1767 -3.1509 -3.1010 -3.0935 -3.0737 -3.0524 -3.0380 -3.0025 -2.9821 -2.9581 -2.9210 -2.8316 -2.5616 -2.1253 -1.5679 -1.4754 -1.2000 -0.9102 -0.8179 -0.2728 0.5300 0.6795 1.3157 2.0635 2.0849 2.8246 3.2044 3.4321 3.4804 3.7485 4.2358 4.2486 4.7556 4.9061 5.1569 5.1810 5.3235 5.5304 6.0652 6.2961 6.4632 6.7420 7.0476 7.3147 7.3973 7.5680 7.8585 8.1164 8.1652 8.2002 8.3641 8.4815 8.5897 8.7537 9.0405 9.2407 9.3230 9.5849 9.8101 9.9096 10.1027 10.2717 10.3722 10.4862 -16.3602 -8.7832 -8.1851 -7.5922 -7.1212 -6.5890 -6.1642 -5.8041 -5.7620 -5.7504 -5.5920 -5.5700 -5.5571 -5.4061 -5.3918 -5.3569 -5.2427 -5.2117 -5.1464 -5.1164 -5.1115 -5.0155 -4.9579 -4.9512 -4.8790 -4.8501 -4.8147 -4.7935 -4.7227 -4.6939 -4.6610 -4.6411 -4.6013 -4.5443 -4.5232 -4.4849 -4.4389 -4.3866 -4.3671 -4.3000 -4.2941 -4.2573 -4.2190 -4.1716 -4.1379 -4.1198 -4.0975 -4.0825 -4.0562 -4.0532 -4.0212 -3.9877 -3.9866 -3.9231 -3.9160 -3.8868 -3.8560 -3.8326 -3.8129 -3.7779 -3.7232 -3.7166 -3.6310 -3.6239 -3.6031 -3.5918 -3.5703 -3.4947 -3.4941 -3.4726 -3.4687 -3.4481 -3.4087 -3.3848 -3.3208 -3.2973 -3.2754 -3.2217 -3.2153 -3.1349 -3.0701 -3.0635 -3.0480 -3.0152 -2.9934 -2.9702 -2.9335 -2.9049 -2.4298 -2.0560 -1.6073 -1.5735 -1.3297 -0.9057 -0.5290 -0.1310 0.5189 0.6344 1.3702 2.1001 2.8699 3.0945 3.7866 4.0678 4.2917 4.4171 4.6540 5.0376 5.1616 5.3135 5.4873 5.7521 5.8911 5.9914 6.3066 6.3124 6.6073 6.7493 7.0667 7.1776 7.3059 7.3794 7.6554 7.7470 7.9680 8.1477 8.3094 8.3755 8.5523 8.7843 8.8502 8.9195 9.2164 9.4036 9.4669 9.6336 9.8975 9.9978 10.1870 10.4587 -16.3602 -8.7832 -8.1850 -7.5922 -7.1211 -6.5890 -6.1642 -5.8042 -5.7621 -5.7506 -5.5922 -5.5702 -5.5572 -5.4062 -5.3917 -5.3570 -5.2428 -5.2118 -5.1464 -5.1163 -5.1112 -5.0155 -4.9579 -4.9511 -4.8787 -4.8499 -4.8144 -4.7935 -4.7226 -4.6937 -4.6611 -4.6409 -4.6012 -4.5440 -4.5230 -4.4848 -4.4387 -4.3866 -4.3669 -4.3003 -4.2940 -4.2574 -4.2190 -4.1714 -4.1383 -4.1201 -4.0978 -4.0824 -4.0564 -4.0528 -4.0212 -3.9878 -3.9866 -3.9230 -3.9160 -3.8864 -3.8561 -3.8327 -3.8128 -3.7779 -3.7234 -3.7166 -3.6311 -3.6238 -3.6033 -3.5918 -3.5703 -3.4947 -3.4941 -3.4725 -3.4686 -3.4481 -3.4088 -3.3847 -3.3208 -3.2974 -3.2755 -3.2215 -3.2154 -3.1349 -3.0700 -3.0634 -3.0479 -3.0150 -2.9932 -2.9703 -2.9337 -2.9052 -2.4300 -2.0565 -1.6074 -1.5735 -1.3299 -0.9059 -0.5290 -0.1311 0.5190 0.6344 1.3702 2.0999 2.8696 3.0949 3.7865 4.0678 4.2921 4.4175 4.6541 5.0379 5.1617 5.3137 5.4878 5.7528 5.8912 5.9914 6.3065 6.3124 6.6075 6.7488 7.0671 7.1769 7.3059 7.3797 7.6551 7.7462 7.9680 8.1476 8.3092 8.3751 8.5524 8.7850 8.8500 8.9192 9.2159 9.4037 9.4673 9.6339 9.8974 9.9978 10.1872 10.4590 -16.3797 -9.8505 -8.9551 -7.6693 -6.5331 -6.1912 -6.1405 -6.0056 -5.9861 -5.9615 -5.8888 -5.8609 -5.7840 -5.6522 -5.6389 -5.4842 -5.4684 -5.4673 -5.4069 -5.3830 -5.3259 -5.1036 -5.0959 -4.9777 -4.8423 -4.8247 -4.6571 -4.5345 -4.4975 -4.4695 -4.4319 -4.4064 -4.3866 -4.3745 -4.3474 -4.3125 -4.2873 -4.2725 -4.2672 -4.2440 -4.2339 -4.2333 -4.2234 -4.1982 -4.1062 -4.1005 -4.0854 -4.0626 -3.9935 -3.9624 -3.8866 -3.8441 -3.8229 -3.6934 -3.6844 -3.6193 -3.6115 -3.5821 -3.5156 -3.4713 -3.4630 -3.4309 -3.4289 -3.3727 -3.3499 -3.2850 -3.2679 -3.2522 -3.2302 -3.1672 -3.1599 -3.1411 -3.1275 -3.1153 -3.0915 -3.0892 -3.0720 -3.0669 -3.0334 -3.0231 -2.9949 -2.9900 -2.9422 -2.9343 -2.9021 -2.8850 -2.8811 -2.7122 -2.2558 -1.6759 -1.5444 -1.5289 -1.2848 -0.8100 -0.5531 -0.1871 0.2169 0.5900 0.9075 0.9390 1.4076 2.3633 2.7948 2.9121 3.0428 3.2039 3.4886 3.9525 3.9666 4.4001 4.4497 4.6119 4.8009 4.9073 5.7882 5.9047 6.3753 6.6620 6.7402 7.1589 7.1633 7.5545 7.7011 7.8178 8.2183 8.5371 8.7807 8.8429 9.2443 9.3470 9.4661 9.6944 9.7991 9.9093 10.1601 10.4913 10.5429 10.6311 10.7448 10.7723 -16.3719 -9.5559 -8.7153 -7.4961 -6.4584 -6.3025 -6.2410 -6.0855 -5.9623 -5.9480 -5.7963 -5.7525 -5.7105 -5.6015 -5.5096 -5.4022 -5.3960 -5.3816 -5.3384 -5.2837 -5.2228 -5.0684 -5.0331 -4.9528 -4.8758 -4.8348 -4.7650 -4.6313 -4.5637 -4.5311 -4.5028 -4.4957 -4.4416 -4.3684 -4.3488 -4.3216 -4.3169 -4.3081 -4.2912 -4.2821 -4.2381 -4.2197 -4.2004 -4.1884 -4.1636 -4.1468 -4.1147 -4.0881 -4.0731 -3.9753 -3.9056 -3.9002 -3.8361 -3.8108 -3.8046 -3.7367 -3.6890 -3.6675 -3.6257 -3.6027 -3.5600 -3.5072 -3.4803 -3.4694 -3.4426 -3.4300 -3.4046 -3.3847 -3.3505 -3.2569 -3.2485 -3.2440 -3.2167 -3.2148 -3.1609 -3.1545 -3.1433 -3.1138 -3.1068 -3.0972 -3.0739 -3.0081 -3.0031 -2.9872 -2.9696 -2.9404 -2.8011 -2.5952 -2.5275 -2.3582 -2.0519 -1.5748 -1.0760 -0.5688 -0.4753 -0.1432 0.3085 0.8406 1.1440 1.3077 1.9728 2.7437 3.0683 3.3841 3.4083 3.7729 3.8325 4.2395 4.5623 4.7130 4.9073 4.9424 5.1154 5.3397 6.0333 6.0875 6.5344 6.7763 6.9797 7.1959 7.3683 7.4951 7.7193 7.9411 8.0013 8.3178 8.3773 8.4747 8.7533 9.0012 9.3144 9.4351 9.5889 9.8205 9.9012 10.2015 10.3538 10.4757 10.5607 10.8189 -16.3719 -9.5559 -8.7153 -7.4961 -6.4583 -6.3027 -6.2411 -6.0855 -5.9622 -5.9478 -5.7960 -5.7526 -5.7106 -5.6016 -5.5094 -5.4023 -5.3962 -5.3816 -5.3385 -5.2837 -5.2228 -5.0687 -5.0329 -4.9527 -4.8755 -4.8349 -4.7649 -4.6314 -4.5637 -4.5313 -4.5028 -4.4958 -4.4416 -4.3684 -4.3488 -4.3216 -4.3169 -4.3079 -4.2909 -4.2815 -4.2379 -4.2199 -4.2006 -4.1884 -4.1637 -4.1469 -4.1147 -4.0881 -4.0731 -3.9752 -3.9056 -3.9001 -3.8361 -3.8108 -3.8045 -3.7368 -3.6888 -3.6677 -3.6255 -3.6029 -3.5600 -3.5073 -3.4804 -3.4694 -3.4427 -3.4301 -3.4045 -3.3847 -3.3505 -3.2569 -3.2485 -3.2440 -3.2167 -3.2147 -3.1608 -3.1545 -3.1433 -3.1139 -3.1067 -3.0971 -3.0738 -3.0081 -3.0032 -2.9874 -2.9696 -2.9404 -2.8011 -2.5954 -2.5276 -2.3582 -2.0515 -1.5749 -1.0762 -0.5685 -0.4747 -0.1438 0.3076 0.8405 1.1429 1.3075 1.9736 2.7449 3.0685 3.3849 3.4084 3.7724 3.8322 4.2398 4.5622 4.7132 4.9069 4.9428 5.1153 5.3389 6.0335 6.0880 6.5343 6.7766 6.9795 7.1961 7.3685 7.4946 7.7190 7.9405 8.0019 8.3179 8.3776 8.4746 8.7540 9.0006 9.3140 9.4352 9.5887 9.8207 9.9007 10.2016 10.3542 10.4758 10.5608 10.8189 -16.3621 -9.0087 -8.3107 -7.2892 -6.9665 -6.4576 -6.3372 -6.1284 -5.9015 -5.7795 -5.6289 -5.5634 -5.5198 -5.4765 -5.3714 -5.2961 -5.2599 -5.2448 -5.2125 -5.1503 -5.1077 -5.0100 -4.9619 -4.9140 -4.8867 -4.8574 -4.8161 -4.7747 -4.7267 -4.6631 -4.6477 -4.6076 -4.5694 -4.5242 -4.4833 -4.4589 -4.4418 -4.3694 -4.3171 -4.2834 -4.2607 -4.2424 -4.2207 -4.2002 -4.1506 -4.1305 -4.1130 -4.1007 -4.0628 -4.0472 -4.0183 -3.9582 -3.9265 -3.9209 -3.8766 -3.8522 -3.8124 -3.7995 -3.7771 -3.7625 -3.7308 -3.7034 -3.6322 -3.5931 -3.5500 -3.5426 -3.5315 -3.4648 -3.4486 -3.4175 -3.4020 -3.3650 -3.3341 -3.3047 -3.2806 -3.2275 -3.1874 -3.1434 -3.1255 -3.1166 -3.1004 -3.0856 -3.0679 -3.0249 -3.0138 -2.9897 -2.9626 -2.8103 -2.5527 -2.3975 -2.1468 -1.7042 -1.1439 -0.5242 -0.2675 0.0635 0.6605 0.9729 1.5979 1.8645 2.2089 2.8400 3.3960 3.6254 3.8426 4.2617 4.5202 4.9536 5.1344 5.3675 5.5058 5.5862 5.7927 5.9774 6.0797 6.2538 6.5557 6.8156 6.9606 7.0397 7.2323 7.5088 7.6436 7.8001 7.9074 8.0792 8.2698 8.3812 8.7223 8.9844 9.0492 9.1373 9.3245 9.5547 9.8025 9.9121 10.0889 10.1967 10.2530 10.5901 -16.3621 -9.0087 -8.3107 -7.2891 -6.9665 -6.4575 -6.3372 -6.1286 -5.9015 -5.7796 -5.6291 -5.5633 -5.5198 -5.4766 -5.3714 -5.2963 -5.2601 -5.2449 -5.2124 -5.1500 -5.1077 -5.0102 -4.9618 -4.9138 -4.8865 -4.8573 -4.8159 -4.7748 -4.7266 -4.6632 -4.6478 -4.6076 -4.5693 -4.5242 -4.4830 -4.4589 -4.4417 -4.3692 -4.3170 -4.2834 -4.2606 -4.2422 -4.2205 -4.2003 -4.1506 -4.1304 -4.1132 -4.1006 -4.0630 -4.0471 -4.0184 -3.9583 -3.9266 -3.9209 -3.8767 -3.8523 -3.8124 -3.7995 -3.7770 -3.7624 -3.7309 -3.7033 -3.6321 -3.5931 -3.5501 -3.5427 -3.5316 -3.4649 -3.4487 -3.4175 -3.4018 -3.3650 -3.3341 -3.3047 -3.2806 -3.2275 -3.1874 -3.1434 -3.1254 -3.1165 -3.1003 -3.0856 -3.0679 -3.0250 -3.0138 -2.9898 -2.9626 -2.8102 -2.5527 -2.3976 -2.1471 -1.7042 -1.1440 -0.5243 -0.2675 0.0634 0.6603 0.9727 1.5977 1.8647 2.2078 2.8403 3.3970 3.6257 3.8428 4.2623 4.5201 4.9538 5.1346 5.3679 5.5064 5.5862 5.7924 5.9774 6.0797 6.2535 6.5557 6.8157 6.9599 7.0398 7.2327 7.5085 7.6431 7.8000 7.9071 8.0784 8.2700 8.3811 8.7221 8.9843 9.0496 9.1374 9.3249 9.5550 9.8025 9.9123 10.0890 10.1968 10.2530 10.5901 -16.3578 -8.5332 -7.9898 -7.7197 -7.0328 -6.6240 -6.3738 -6.1286 -5.8355 -5.6857 -5.4668 -5.4253 -5.3986 -5.3736 -5.3122 -5.2623 -5.2128 -5.1999 -5.0802 -5.0720 -5.0439 -5.0066 -4.9836 -4.9472 -4.9235 -4.8837 -4.8596 -4.7877 -4.7349 -4.7189 -4.7153 -4.6965 -4.6709 -4.5760 -4.5407 -4.4986 -4.4593 -4.4361 -4.4198 -4.3729 -4.3037 -4.2674 -4.2637 -4.2462 -4.2123 -4.1698 -4.1566 -4.1191 -4.1080 -4.0741 -4.0368 -4.0235 -4.0148 -3.9971 -3.9767 -3.8802 -3.8068 -3.7913 -3.7565 -3.7404 -3.7107 -3.6912 -3.6651 -3.6409 -3.6270 -3.5734 -3.5522 -3.5226 -3.5091 -3.4794 -3.4230 -3.4048 -3.3818 -3.3547 -3.3262 -3.2854 -3.2829 -3.2489 -3.1859 -3.1310 -3.1062 -3.0924 -3.0730 -3.0573 -3.0382 -3.0097 -2.9824 -2.8529 -2.5150 -2.3450 -2.1202 -1.7919 -1.1752 -0.4517 -0.2021 0.0927 0.6152 1.0799 1.7969 2.0047 2.6643 3.5769 3.6638 3.8156 4.2212 4.4088 4.5548 4.5901 4.7281 5.0557 5.3386 5.8519 6.0222 6.3083 6.3835 6.4860 6.7670 6.8010 6.8954 7.0992 7.1368 7.6263 7.8937 7.9916 8.2706 8.3686 8.4181 8.5896 8.7393 8.9133 9.0800 9.2688 9.3257 9.4198 9.5912 9.7261 9.9566 10.0827 10.2561 10.3003 -16.3578 -8.5332 -7.9899 -7.7196 -7.0326 -6.6242 -6.3737 -6.1286 -5.8356 -5.6862 -5.4669 -5.4253 -5.3987 -5.3737 -5.3126 -5.2622 -5.2128 -5.1999 -5.0801 -5.0719 -5.0439 -5.0067 -4.9834 -4.9472 -4.9236 -4.8835 -4.8594 -4.7875 -4.7347 -4.7188 -4.7151 -4.6964 -4.6709 -4.5759 -4.5407 -4.4985 -4.4591 -4.4361 -4.4197 -4.3729 -4.3037 -4.2674 -4.2637 -4.2464 -4.2121 -4.1697 -4.1569 -4.1194 -4.1081 -4.0741 -4.0368 -4.0234 -4.0147 -3.9971 -3.9767 -3.8800 -3.8067 -3.7912 -3.7566 -3.7406 -3.7108 -3.6912 -3.6651 -3.6408 -3.6270 -3.5735 -3.5521 -3.5225 -3.5091 -3.4794 -3.4230 -3.4049 -3.3818 -3.3547 -3.3262 -3.2854 -3.2830 -3.2490 -3.1858 -3.1310 -3.1061 -3.0923 -3.0729 -3.0573 -3.0381 -3.0099 -2.9825 -2.8531 -2.5151 -2.3451 -2.1205 -1.7921 -1.1754 -0.4516 -0.2021 0.0925 0.6153 1.0798 1.7969 2.0045 2.6643 3.5768 3.6635 3.8160 4.2214 4.4090 4.5550 4.5903 4.7287 5.0554 5.3390 5.8522 6.0221 6.3087 6.3836 6.4860 6.7675 6.8013 6.8952 7.0987 7.1365 7.6256 7.8937 7.9916 8.2704 8.3681 8.4179 8.5893 8.7394 8.9134 9.0804 9.2691 9.3258 9.4192 9.5909 9.7261 9.9571 10.0828 10.2560 10.3007 -16.3621 -9.0089 -8.3110 -7.2893 -6.9666 -6.4577 -6.3373 -6.1283 -5.9007 -5.7797 -5.6288 -5.5626 -5.5203 -5.4764 -5.3717 -5.2963 -5.2597 -5.2451 -5.2128 -5.1504 -5.1074 -5.0100 -4.9623 -4.9150 -4.8870 -4.8565 -4.8164 -4.7739 -4.7270 -4.6630 -4.6475 -4.6078 -4.5691 -4.5239 -4.4834 -4.4590 -4.4412 -4.3691 -4.3174 -4.2835 -4.2609 -4.2423 -4.2199 -4.2008 -4.1496 -4.1302 -4.1137 -4.1009 -4.0631 -4.0471 -4.0178 -3.9585 -3.9262 -3.9210 -3.8765 -3.8522 -3.8120 -3.7990 -3.7770 -3.7628 -3.7304 -3.7039 -3.6319 -3.5936 -3.5500 -3.5422 -3.5318 -3.4647 -3.4486 -3.4173 -3.4018 -3.3649 -3.3339 -3.3047 -3.2812 -3.2276 -3.1874 -3.1436 -3.1257 -3.1162 -3.1005 -3.0854 -3.0679 -3.0250 -3.0139 -2.9896 -2.9631 -2.8102 -2.5537 -2.3973 -2.1463 -1.7046 -1.1437 -0.5223 -0.2680 0.0627 0.6612 0.9720 1.5994 1.8623 2.2064 2.8402 3.3979 3.6281 3.8408 4.2526 4.5206 4.9662 5.1314 5.3949 5.4910 5.5784 5.7864 5.9734 6.0726 6.2605 6.5585 6.8195 6.9573 7.0383 7.1999 7.5220 7.6787 7.8247 7.8984 8.1062 8.2628 8.3540 8.7484 8.8326 9.0557 9.1829 9.3541 9.5334 9.7807 9.9513 10.0536 10.2099 10.3803 10.6254 -16.3621 -9.0089 -8.3109 -7.2892 -6.9666 -6.4576 -6.3373 -6.1284 -5.9007 -5.7800 -5.6290 -5.5625 -5.5203 -5.4763 -5.3718 -5.2964 -5.2598 -5.2452 -5.2128 -5.1502 -5.1073 -5.0102 -4.9623 -4.9150 -4.8868 -4.8564 -4.8163 -4.7738 -4.7270 -4.6631 -4.6473 -4.6079 -4.5690 -4.5238 -4.4832 -4.4590 -4.4411 -4.3690 -4.3175 -4.2834 -4.2609 -4.2425 -4.2200 -4.2008 -4.1498 -4.1303 -4.1137 -4.1009 -4.0631 -4.0470 -4.0179 -3.9585 -3.9262 -3.9209 -3.8765 -3.8522 -3.8120 -3.7990 -3.7769 -3.7628 -3.7304 -3.7039 -3.6319 -3.5936 -3.5500 -3.5422 -3.5318 -3.4647 -3.4486 -3.4174 -3.4018 -3.3649 -3.3339 -3.3048 -3.2811 -3.2277 -3.1874 -3.1436 -3.1256 -3.1161 -3.1004 -3.0853 -3.0678 -3.0250 -3.0139 -2.9897 -2.9631 -2.8100 -2.5539 -2.3974 -2.1466 -1.7047 -1.1439 -0.5221 -0.2681 0.0626 0.6613 0.9718 1.5995 1.8623 2.2064 2.8400 3.3979 3.6281 3.8408 4.2528 4.5207 4.9662 5.1316 5.3952 5.4912 5.5787 5.7859 5.9737 6.0734 6.2601 6.5583 6.8194 6.9568 7.0381 7.1999 7.5220 7.6789 7.8248 7.8983 8.1066 8.2622 8.3539 8.7481 8.8327 9.0560 9.1830 9.3544 9.5337 9.7804 9.9512 10.0534 10.2097 10.3805 10.6257 -16.3719 -9.5560 -8.7156 -7.4964 -6.4591 -6.3027 -6.2405 -6.0850 -5.9623 -5.9478 -5.7960 -5.7523 -5.7108 -5.6013 -5.5103 -5.4026 -5.3960 -5.3816 -5.3383 -5.2840 -5.2229 -5.0672 -5.0339 -4.9530 -4.8772 -4.8333 -4.7653 -4.6304 -4.5633 -4.5314 -4.5030 -4.4958 -4.4414 -4.3683 -4.3489 -4.3224 -4.3166 -4.3077 -4.2906 -4.2810 -4.2375 -4.2199 -4.2001 -4.1889 -4.1643 -4.1470 -4.1149 -4.0879 -4.0731 -3.9760 -3.9055 -3.8998 -3.8365 -3.8118 -3.8038 -3.7355 -3.6880 -3.6681 -3.6252 -3.6030 -3.5602 -3.5076 -3.4801 -3.4690 -3.4428 -3.4297 -3.4043 -3.3842 -3.3503 -3.2571 -3.2483 -3.2442 -3.2167 -3.2145 -3.1607 -3.1548 -3.1429 -3.1137 -3.1068 -3.0970 -3.0738 -3.0080 -3.0033 -2.9874 -2.9700 -2.9407 -2.8024 -2.5953 -2.5277 -2.3580 -2.0529 -1.5731 -1.0759 -0.5680 -0.4744 -0.1423 0.3063 0.8386 1.1404 1.3103 1.9699 2.7478 3.0711 3.3847 3.4012 3.7712 3.8339 4.2377 4.5674 4.7166 4.9262 4.9493 5.0837 5.3373 6.0302 6.0888 6.5449 6.7801 6.9910 7.1979 7.3652 7.4824 7.7125 7.9311 7.9820 8.3127 8.3878 8.4493 8.8698 9.0893 9.1795 9.4280 9.4655 9.8499 9.9977 10.1568 10.3758 10.4175 10.6736 10.7736 -16.3689 -9.4132 -8.6048 -7.4297 -6.7086 -6.4012 -6.1428 -5.9776 -5.8906 -5.8795 -5.7591 -5.7272 -5.7188 -5.5376 -5.5059 -5.3971 -5.3464 -5.3446 -5.3132 -5.2370 -5.1947 -5.0427 -5.0144 -4.9383 -4.8830 -4.8392 -4.8014 -4.6624 -4.5985 -4.5959 -4.5351 -4.5003 -4.4727 -4.3966 -4.3809 -4.3684 -4.3559 -4.3450 -4.2877 -4.2729 -4.2310 -4.2172 -4.1920 -4.1768 -4.1658 -4.1212 -4.1158 -4.0718 -4.0578 -4.0317 -3.9768 -3.8807 -3.8494 -3.8345 -3.8283 -3.7604 -3.7580 -3.7238 -3.6621 -3.6439 -3.6080 -3.5843 -3.5589 -3.5208 -3.4708 -3.4681 -3.4329 -3.3790 -3.3432 -3.3128 -3.2961 -3.2935 -3.2684 -3.2471 -3.2467 -3.2164 -3.1766 -3.1513 -3.1010 -3.0940 -3.0737 -3.0525 -3.0383 -3.0026 -2.9822 -2.9579 -2.9199 -2.8300 -2.5619 -2.1264 -1.5681 -1.4751 -1.2009 -0.9104 -0.8170 -0.2721 0.5305 0.6799 1.3162 2.0644 2.0881 2.8227 3.2031 3.4370 3.4780 3.7450 4.2409 4.2502 4.7726 4.8984 5.0834 5.1619 5.4130 5.5392 6.0471 6.2933 6.4905 6.7118 7.0017 7.3938 7.3991 7.5448 7.8628 8.0027 8.1594 8.1880 8.4786 8.5431 8.5916 8.7860 9.0334 9.2169 9.2877 9.5910 9.8721 9.8975 10.1065 10.1235 10.2221 10.4476 -16.3622 -9.0086 -8.3104 -7.2885 -6.9668 -6.4575 -6.3373 -6.1293 -5.9006 -5.7806 -5.6294 -5.5627 -5.5198 -5.4765 -5.3713 -5.2963 -5.2602 -5.2446 -5.2125 -5.1492 -5.1076 -5.0105 -4.9620 -4.9138 -4.8863 -4.8570 -4.8162 -4.7742 -4.7271 -4.6632 -4.6476 -4.6075 -4.5694 -4.5237 -4.4835 -4.4594 -4.4421 -4.3691 -4.3174 -4.2833 -4.2611 -4.2422 -4.2204 -4.2003 -4.1503 -4.1307 -4.1136 -4.1007 -4.0626 -4.0476 -4.0190 -3.9587 -3.9266 -3.9210 -3.8766 -3.8520 -3.8125 -3.7988 -3.7770 -3.7628 -3.7308 -3.7037 -3.6321 -3.5931 -3.5500 -3.5426 -3.5317 -3.4649 -3.4486 -3.4173 -3.4020 -3.3647 -3.3343 -3.3050 -3.2808 -3.2277 -3.1872 -3.1436 -3.1254 -3.1161 -3.1004 -3.0853 -3.0682 -3.0249 -3.0139 -2.9895 -2.9627 -2.8095 -2.5536 -2.3973 -2.1469 -1.7043 -1.1446 -0.5228 -0.2681 0.0633 0.6615 0.9719 1.5995 1.8652 2.2087 2.8402 3.3945 3.6209 3.8558 4.2535 4.5193 4.9625 5.1270 5.3566 5.4823 5.6158 5.8183 5.9711 6.0739 6.2600 6.5544 6.8052 6.9846 7.0142 7.2560 7.4497 7.5328 7.8326 7.9958 8.1607 8.2676 8.4822 8.7309 8.8373 8.9962 9.1402 9.2276 9.5564 9.7994 9.9465 10.0195 10.3151 10.3890 10.6414 -16.3622 -9.0085 -8.3103 -7.2885 -6.9668 -6.4576 -6.3373 -6.1293 -5.9006 -5.7805 -5.6294 -5.5627 -5.5199 -5.4765 -5.3713 -5.2963 -5.2604 -5.2447 -5.2124 -5.1491 -5.1077 -5.0106 -4.9619 -4.9136 -4.8862 -4.8571 -4.8161 -4.7743 -4.7270 -4.6632 -4.6478 -4.6075 -4.5694 -4.5239 -4.4835 -4.4594 -4.4421 -4.3690 -4.3172 -4.2834 -4.2610 -4.2418 -4.2201 -4.2004 -4.1500 -4.1305 -4.1138 -4.1007 -4.0628 -4.0477 -4.0190 -3.9588 -3.9267 -3.9210 -3.8767 -3.8521 -3.8125 -3.7988 -3.7770 -3.7628 -3.7309 -3.7036 -3.6320 -3.5932 -3.5501 -3.5427 -3.5318 -3.4650 -3.4487 -3.4172 -3.4018 -3.3648 -3.3344 -3.3049 -3.2808 -3.2277 -3.1873 -3.1436 -3.1253 -3.1162 -3.1004 -3.0853 -3.0683 -3.0250 -3.0139 -2.9895 -2.9627 -2.8096 -2.5535 -2.3974 -2.1470 -1.7042 -1.1444 -0.5231 -0.2679 0.0634 0.6612 0.9717 1.5991 1.8654 2.2076 2.8407 3.3954 3.6213 3.8559 4.2539 4.5192 4.9628 5.1272 5.3566 5.4824 5.6159 5.8181 5.9710 6.0732 6.2601 6.5545 6.8056 6.9844 7.0145 7.2562 7.4495 7.5323 7.8320 7.9956 8.1599 8.2679 8.4824 8.7310 8.8378 8.9964 9.1402 9.2274 9.5561 9.7994 9.9464 10.0199 10.3151 10.3896 10.6415 -16.3567 -8.5031 -7.9143 -7.2442 -7.1991 -6.8685 -6.4846 -6.2139 -5.9776 -5.6487 -5.4345 -5.4202 -5.3100 -5.2984 -5.2532 -5.2086 -5.1445 -5.1376 -5.1224 -5.1004 -5.0281 -4.9890 -4.9534 -4.9424 -4.9128 -4.8645 -4.8515 -4.8417 -4.8029 -4.7793 -4.7608 -4.7056 -4.6775 -4.5984 -4.5802 -4.5306 -4.4892 -4.4387 -4.4250 -4.3608 -4.3481 -4.3228 -4.3010 -4.2890 -4.2596 -4.2315 -4.1775 -4.1337 -4.1046 -4.0937 -4.0658 -4.0158 -4.0103 -3.9977 -3.9688 -3.8774 -3.8204 -3.7719 -3.7597 -3.7504 -3.7164 -3.6609 -3.6557 -3.5914 -3.5680 -3.5483 -3.5338 -3.5050 -3.4666 -3.4216 -3.3968 -3.3726 -3.3415 -3.2975 -3.2824 -3.2661 -3.2237 -3.1720 -3.1653 -3.1399 -3.1371 -3.1187 -3.1057 -3.0952 -3.0619 -3.0298 -2.9773 -2.9395 -2.8119 -2.6491 -2.1953 -1.8299 -1.3656 -0.6132 0.1904 0.8517 1.2466 1.4096 1.7993 2.3568 2.4687 2.7707 3.3550 3.6420 3.8337 4.1188 4.3686 4.5411 4.8272 5.1454 5.3502 5.4839 5.7190 6.0600 6.3581 6.4436 6.6643 6.9028 7.0598 7.3124 7.5866 7.8076 7.8745 8.0936 8.1489 8.5068 8.7499 8.8465 9.0617 9.2078 9.3443 9.4877 9.5941 9.8124 9.9639 9.9963 10.0514 10.3042 10.4952 10.6861 -16.3568 -8.5031 -7.9143 -7.2442 -7.1990 -6.8685 -6.4847 -6.2137 -5.9778 -5.6488 -5.4345 -5.4202 -5.3102 -5.2984 -5.2532 -5.2086 -5.1445 -5.1377 -5.1224 -5.1003 -5.0282 -4.9889 -4.9534 -4.9423 -4.9128 -4.8644 -4.8514 -4.8417 -4.8029 -4.7793 -4.7608 -4.7057 -4.6774 -4.5983 -4.5802 -4.5306 -4.4890 -4.4385 -4.4250 -4.3609 -4.3481 -4.3229 -4.3010 -4.2889 -4.2595 -4.2315 -4.1771 -4.1338 -4.1046 -4.0937 -4.0659 -4.0159 -4.0104 -3.9976 -3.9688 -3.8773 -3.8204 -3.7718 -3.7597 -3.7506 -3.7165 -3.6609 -3.6556 -3.5915 -3.5681 -3.5481 -3.5339 -3.5048 -3.4666 -3.4217 -3.3970 -3.3727 -3.3414 -3.2975 -3.2824 -3.2660 -3.2238 -3.1720 -3.1652 -3.1399 -3.1370 -3.1188 -3.1058 -3.0952 -3.0619 -3.0298 -2.9773 -2.9395 -2.8119 -2.6491 -2.1953 -1.8301 -1.3655 -0.6133 0.1902 0.8521 1.2463 1.4096 1.7989 2.3569 2.4686 2.7699 3.3554 3.6419 3.8349 4.1193 4.3688 4.5411 4.8268 5.1455 5.3502 5.4839 5.7194 6.0602 6.3583 6.4437 6.6639 6.9025 7.0597 7.3127 7.5862 7.8077 7.8743 8.0934 8.1484 8.5069 8.7498 8.8467 9.0615 9.2079 9.3439 9.4876 9.5940 9.8127 9.9642 9.9962 10.0518 10.3045 10.4951 10.6859 -16.3567 -8.5036 -7.9145 -7.2441 -7.1993 -6.8684 -6.4842 -6.2145 -5.9769 -5.6482 -5.4339 -5.4208 -5.3102 -5.2984 -5.2531 -5.2085 -5.1451 -5.1377 -5.1228 -5.1010 -5.0275 -4.9896 -4.9534 -4.9417 -4.9135 -4.8642 -4.8520 -4.8424 -4.8024 -4.7790 -4.7609 -4.7056 -4.6769 -4.5984 -4.5800 -4.5302 -4.4888 -4.4384 -4.4254 -4.3602 -4.3479 -4.3230 -4.3011 -4.2889 -4.2602 -4.2305 -4.1781 -4.1335 -4.1046 -4.0925 -4.0656 -4.0162 -4.0106 -3.9976 -3.9688 -3.8771 -3.8206 -3.7714 -3.7593 -3.7507 -3.7165 -3.6611 -3.6565 -3.5913 -3.5673 -3.5488 -3.5334 -3.5048 -3.4663 -3.4217 -3.3966 -3.3725 -3.3415 -3.2980 -3.2824 -3.2664 -3.2237 -3.1719 -3.1652 -3.1399 -3.1369 -3.1190 -3.1058 -3.0951 -3.0619 -3.0303 -2.9773 -2.9393 -2.8118 -2.6493 -2.1956 -1.8292 -1.3665 -0.6126 0.1910 0.8498 1.2498 1.4086 1.7977 2.3551 2.4709 2.7687 3.3526 3.6433 3.8346 4.1203 4.3701 4.5346 4.8272 5.1576 5.3570 5.4507 5.7371 6.1016 6.3535 6.3920 6.6783 6.9067 6.9872 7.4022 7.6249 7.7465 7.8520 8.0775 8.2449 8.5534 8.6223 8.8860 8.9993 9.2228 9.3784 9.4636 9.6561 9.8086 9.9068 10.0076 10.0584 10.1461 10.6301 10.7128 -16.3602 -8.7825 -8.1843 -7.5919 -7.1208 -6.5895 -6.1645 -5.8048 -5.7622 -5.7513 -5.5920 -5.5707 -5.5564 -5.4059 -5.3920 -5.3570 -5.2420 -5.2123 -5.1462 -5.1166 -5.1103 -5.0158 -4.9574 -4.9502 -4.8786 -4.8491 -4.8145 -4.7935 -4.7223 -4.6933 -4.6613 -4.6413 -4.6018 -4.5439 -4.5237 -4.4851 -4.4401 -4.3862 -4.3670 -4.3002 -4.2940 -4.2578 -4.2194 -4.1711 -4.1395 -4.1203 -4.0977 -4.0825 -4.0572 -4.0531 -4.0211 -3.9882 -3.9867 -3.9229 -3.9161 -3.8859 -3.8564 -3.8329 -3.8124 -3.7777 -3.7243 -3.7165 -3.6311 -3.6239 -3.6030 -3.5918 -3.5705 -3.4949 -3.4939 -3.4729 -3.4687 -3.4480 -3.4088 -3.3850 -3.3209 -3.2978 -3.2754 -3.2206 -3.2153 -3.1349 -3.0703 -3.0634 -3.0477 -3.0150 -2.9932 -2.9704 -2.9326 -2.9059 -2.4299 -2.0571 -1.6070 -1.5735 -1.3301 -0.9058 -0.5281 -0.1317 0.5201 0.6348 1.3712 2.1001 2.8701 3.0978 3.7785 4.0923 4.2743 4.4163 4.6559 5.0349 5.1860 5.3140 5.4362 5.7543 5.8885 6.0577 6.3128 6.3140 6.4915 6.8604 7.0677 7.1646 7.3023 7.3444 7.6218 7.8130 7.9612 8.0653 8.3279 8.4285 8.5623 8.7322 8.8473 8.9632 9.1494 9.4134 9.5052 9.7226 9.8005 10.1271 10.2590 10.4385 -16.3578 -8.5323 -7.9895 -7.7195 -7.0323 -6.6253 -6.3734 -6.1287 -5.8358 -5.6879 -5.4658 -5.4252 -5.3992 -5.3733 -5.3121 -5.2624 -5.2123 -5.2002 -5.0798 -5.0713 -5.0440 -5.0067 -4.9835 -4.9461 -4.9240 -4.8834 -4.8586 -4.7875 -4.7346 -4.7186 -4.7151 -4.6961 -4.6713 -4.5760 -4.5408 -4.4994 -4.4593 -4.4365 -4.4205 -4.3726 -4.3040 -4.2680 -4.2637 -4.2467 -4.2119 -4.1695 -4.1578 -4.1206 -4.1081 -4.0740 -4.0367 -4.0230 -4.0145 -3.9975 -3.9764 -3.8799 -3.8072 -3.7914 -3.7565 -3.7409 -3.7108 -3.6912 -3.6651 -3.6402 -3.6268 -3.5740 -3.5525 -3.5225 -3.5090 -3.4797 -3.4230 -3.4049 -3.3823 -3.3548 -3.3259 -3.2855 -3.2828 -3.2488 -3.1854 -3.1310 -3.1060 -3.0920 -3.0731 -3.0573 -3.0380 -3.0097 -2.9819 -2.8540 -2.5150 -2.3449 -2.1207 -1.7916 -1.1757 -0.4512 -0.2019 0.0914 0.6166 1.0801 1.7980 2.0047 2.6654 3.5759 3.6651 3.8146 4.2308 4.4080 4.5320 4.6017 4.7247 5.0852 5.3420 5.7719 6.0490 6.2807 6.4353 6.5141 6.6783 6.8485 6.9753 7.0452 7.1910 7.6349 7.8165 7.9283 8.2768 8.3071 8.5128 8.6280 8.7508 8.8553 9.0139 9.2195 9.3479 9.4890 9.6801 9.7728 9.9514 10.1046 10.2636 10.3675</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="3500">1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00187 0.82421 0.81677 -0.01112 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03356 0.95667 0.92361 0.07709 -0.00010 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03364 0.95645 0.92305 0.07694 -0.00010 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99186 0.77313 -0.02830 -0.00125 -0.00013 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99182 0.77317 -0.02818 -0.00126 -0.00013 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02554 0.99839 0.19998 -0.00114 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02559 0.99844 0.20074 -0.00114 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.03352 0.95615 0.92534 0.07617 -0.00010 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 0.99988 -0.02066 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00003 0.99996 -0.02070 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02817 -0.03439 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02816 -0.03440 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01005 -0.03468 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01003 -0.03465 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02809 -0.03437 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02806 -0.03440 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 0.99797 -0.02062 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.99208 0.77216 -0.02781 -0.00126 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02815 -0.03447 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.02817 -0.03445 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00539 0.33093 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00536 0.33017 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00545 0.33419 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00002 1.02539 0.99841 0.20133 -0.00114 -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 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.01010 -0.03461 -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="54"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="34"
                          units="nonsi2:ev.angstrom-1">0.004552 0.002490 0.095182 0.018373 -0.016705 0.078734 -0.005572 0.024286 0.078844 -0.020002 -0.011337 0.077468 -0.031990 -0.017440 -0.122765 0.001618 0.046004 -0.112540 0.039557 -0.019812 -0.112365 0.004287 0.003988 -0.054250 0.088752 0.051559 -0.179678 -0.000899 -0.089095 -0.145736 -0.076057 0.043164 -0.143753 -0.010791 -0.006598 0.231049 0.009962 0.004617 -0.049653 0.075997 -0.037105 0.182571 0.009724 0.053639 0.199589 0.079283 0.042508 0.282571 0.084246 0.043389 0.163480 -0.271040 -0.117552 -0.468749 0.004504 0.002612 0.096591 0.018511 -0.016509 0.080837 -0.005447 0.024522 0.080951 -0.020104 -0.011265 0.079568 -0.029185 -0.015684 -0.121025 0.001961 0.042665 -0.111723 0.036705 -0.017644 -0.111606 0.004156 0.004070 -0.054929 0.077415 0.044928 -0.162222 -0.001665 -0.078226 -0.128496 -0.066263 0.037224 -0.127841 -0.008311 -0.007302 0.226396 0.010802 0.005423 -0.049818 0.079440 -0.037376 0.167336 0.010895 0.058795 0.183213 0.080652 0.040998 0.268209 0.079897 0.043893 0.130528 -0.273963 -0.121125 -0.445970 0.004988 0.002892 0.094345 0.019513 -0.016004 0.080573 -0.004466 0.025110 0.080667 -0.019743 -0.011100 0.079345 -0.019822 -0.010312 -0.122763 0.003719 0.032235 -0.116368 0.028529 -0.010963 -0.116434 0.004331 0.004197 -0.063706 0.044112 0.026800 -0.114381 -0.000975 -0.044876 -0.088566 -0.037385 0.020345 -0.088712 -0.005919 -0.005217 0.197878 0.012100 0.007214 -0.057358 0.088876 -0.037619 0.116649 0.015207 0.072382 0.128573 0.083284 0.043872 0.219270 0.064807 0.032281 0.154974 -0.281156 -0.131239 -0.383986 0.005043 0.003009 0.090772 0.020565 -0.015482 0.081057 -0.003465 0.025824 0.081086 -0.019928 -0.011218 0.079688 -0.002001 -0.000027 -0.126756 0.006582 0.010954 -0.126415 0.011405 0.002159 -0.126865 0.003665 0.003967 -0.080767 -0.016140 -0.009490 -0.026806 -0.000834 0.020413 -0.009633 0.020370 -0.010260 -0.008859 0.001016 -0.001580 0.157480 0.011395 0.005299 -0.070345 0.105688 -0.038384 0.021479 0.021896 0.102417 0.022015 0.070569 0.035130 0.124032 0.053726 0.027378 0.177581 -0.289552 -0.150109 -0.258743 0.005331 0.003024 0.082074 0.022686 -0.014877 0.080393 -0.001583 0.027012 0.080340 -0.020134 -0.011666 0.078875 0.033818 0.020293 -0.141439 0.013427 -0.031773 -0.154112 -0.022201 0.028983 -0.155367 0.001906 0.002997 -0.116850 -0.147151 -0.085789 0.147845 0.003459 0.150012 0.144169 0.131284 -0.071971 0.143968 0.019769 0.004487 0.075812 0.015563 0.007391 -0.098986 0.141751 -0.043285 -0.143564 0.035707 0.175557 -0.161424 0.008901 -0.003044 -0.060605 0.023836 0.015125 0.201715 -0.266371 -0.172478 -0.002844 0.004978 0.002537 0.082483 0.024353 -0.014838 0.079948 -0.000440 0.027993 0.079874 -0.020755 -0.012348 0.077999 0.036207 0.021343 -0.117826 0.012616 -0.036336 -0.130889 -0.026000 0.029916 -0.132668 0.001418 0.002419 -0.118887 -0.096630 -0.059309 0.130645 0.007133 0.105611 0.115758 0.095490 -0.049898 0.115799 0.031373 0.014716 -0.001590 0.017965 0.006512 -0.069730 0.068068 0.007028 -0.081614 0.040063 0.079870 -0.097820 -0.013421 -0.012341 -0.063624 0.004370 0.011850 0.135536 -0.186786 -0.124725 -0.003395 0.003049 0.002014 0.082131 0.024867 -0.014799 0.078804 -0.000623 0.029279 0.078751 -0.023043 -0.013132 0.076387 0.037349 0.022533 -0.090281 0.010171 -0.041574 -0.103557 -0.031916 0.031050 -0.105924 -0.000800 0.001714 -0.121697 -0.042069 -0.027185 0.109856 0.010494 0.050704 0.082895 0.049280 -0.021131 0.082475 0.045317 0.026554 -0.100567 0.015601 0.003336 -0.029215 -0.029326 0.072559 -0.003375 0.046515 -0.039767 -0.018473 -0.059568 -0.034963 -0.081347 0.009994 0.004254 0.047818 -0.065291 -0.051448 0.015318 0.002989 0.001663 0.081375 0.025266 -0.015057 0.077898 -0.000363 0.029272 0.077843 -0.023177 -0.013534 0.075397 0.037776 0.022453 -0.086786 0.010065 -0.042628 -0.100041 -0.032552 0.030967 -0.102494 -0.000896 0.001338 -0.122711 -0.032534 -0.022355 0.106028 0.010492 0.041540 0.077297 0.042276 -0.016085 0.076906 0.048449 0.028508 -0.117571 0.016024 0.003014 -0.025123 -0.045575 0.083501 0.007786 0.046564 -0.061808 -0.006316 -0.070143 -0.039728 -0.088118 0.007794 0.007138 0.048616 -0.042454 -0.038198 0.020015 0.003357 0.002007 0.083593 0.026276 -0.014401 0.077461 0.000542 0.030057 0.077449 -0.022698 -0.013071 0.074999 0.031151 0.018622 -0.076970 0.008548 -0.030404 -0.089681 -0.022801 0.023584 -0.091652 0.001166 0.002512 -0.108332 -0.003769 -0.004082 0.049516 0.018920 0.014469 0.037625 0.020770 0.004498 0.034302 0.023721 0.014701 -0.077756 0.023573 0.011200 0.004341 -0.012657 0.030645 0.015092 0.018670 -0.018118 0.008007 -0.062982 -0.035343 -0.054399 -0.001315 -0.002037 0.017607 -0.050469 -0.034837 0.018798 0.002359 0.001316 0.085258 0.026122 -0.014764 0.076140 0.000186 0.029983 0.076184 -0.023611 -0.013639 0.073692 0.021967 0.013059 -0.066943 0.005472 -0.016942 -0.079482 -0.012542 0.013855 -0.080901 0.002085 0.002757 -0.092003 0.026732 0.014882 -0.011099 0.023272 -0.015676 -0.008261 0.000201 0.025640 -0.011999 -0.006788 -0.002436 -0.031185 0.032785 0.020473 0.038731 0.022472 -0.028461 0.025124 -0.013754 0.029170 0.025362 -0.051548 -0.030028 -0.015528 0.005588 0.002669 -0.019519 -0.061000 -0.031859 0.016429 0.001958 0.001015 0.085436 0.025774 -0.014847 0.075930 0.000007 0.029616 0.075951 -0.023751 -0.013789 0.073767 0.020223 0.012079 -0.072543 0.006106 -0.013250 -0.081595 -0.008885 0.012510 -0.082378 0.002499 0.002501 -0.087123 0.023445 0.012824 -0.003614 0.013026 -0.005658 -0.008860 0.002908 0.013170 -0.010323 -0.005290 -0.002211 -0.010988 0.018613 0.010654 0.031913 -0.010336 -0.004557 0.020933 -0.010342 -0.011295 0.020446 -0.009554 -0.004567 -0.013150 0.003617 0.001430 -0.005784 -0.050019 -0.025624 -0.008019 0.001589 0.001061 0.085885 0.025468 -0.014574 0.075902 -0.000138 0.029604 0.075932 -0.023855 -0.013588 0.073992 0.018431 0.011415 -0.078791 0.006888 -0.008960 -0.084013 -0.004912 0.011495 -0.084120 0.002932 0.002548 -0.082061 0.019377 0.011793 0.003648 0.001937 0.005266 -0.009167 0.005935 -0.000405 -0.008332 -0.001472 -0.000911 0.011131 0.000515 0.000664 0.023774 -0.046028 0.020580 0.015026 -0.005780 -0.054196 0.015411 0.034958 0.021006 -0.010292 0.002687 -0.004100 0.009397 -0.038534 -0.018697 -0.033320 0.001205 0.000546 0.086138 0.025325 -0.014882 0.076238 -0.000222 0.029191 0.076276 -0.024094 -0.014020 0.074389 0.017975 0.010928 -0.084275 0.007383 -0.007150 -0.085945 -0.002858 0.010646 -0.085709 0.005407 0.003374 -0.078826 0.009520 0.006201 0.007698 -0.001311 0.009696 -0.002931 0.007602 -0.005510 -0.001265 -0.001382 -0.002001 0.035783 -0.011437 -0.006681 0.005186 -0.012274 0.006491 0.000407 0.000547 -0.015644 -0.000324 0.004983 0.001722 -0.020853 -0.003622 -0.000531 0.008056 -0.022745 -0.012375 -0.010043 0.001378 0.000797 0.085958 0.025622 -0.014505 0.076053 0.000121 0.029488 0.076096 -0.023831 -0.013716 0.074265 0.018176 0.011231 -0.087388 0.008013 -0.005756 -0.087275 -0.001479 0.010760 -0.086867 0.007053 0.004318 -0.077542 0.003621 0.002284 0.010077 -0.003266 0.011970 -0.000549 0.008457 -0.007902 0.002100 -0.001020 -0.003171 0.049114 -0.019506 -0.011167 -0.002932 0.002860 -0.001199 -0.006588 0.002944 0.003462 -0.006650 -0.010960 -0.006407 -0.026744 -0.003779 -0.001835 0.007306 -0.014405 -0.008651 0.001565 0.001365 0.000880 0.085397 0.025889 -0.014325 0.075961 0.000339 0.029766 0.076009 -0.023898 -0.013677 0.074172 0.020337 0.012432 -0.082979 0.007560 -0.008220 -0.081859 -0.003888 0.011582 -0.082030 0.009758 0.006110 -0.076984 0.002134 0.001056 0.001877 0.001561 0.001290 0.000475 0.002296 0.000587 0.000667 -0.004076 -0.002638 0.018932 -0.008629 -0.005741 -0.006452 -0.003075 -0.005694 0.002293 -0.005771 0.001312 0.001840 -0.009287 -0.006150 -0.009936 -0.006406 -0.004033 0.002629 -0.006210 -0.004536 -0.000012 0.001382 0.000864 0.084997 0.026133 -0.014243 0.075895 0.000556 0.029899 0.075936 -0.023903 -0.013712 0.074120 0.022227 0.013373 -0.078907 0.007202 -0.010437 -0.077035 -0.005952 0.012215 -0.077696 0.012034 0.007530 -0.076446 0.000088 -0.001390 -0.004518 0.005628 -0.007182 0.000984 -0.004619 0.007827 0.001172 -0.007717 -0.003223 -0.004803 0.000058 -0.002561 -0.010932 -0.007806 -0.009527 0.008658 -0.011655 -0.000670 0.009160 -0.005013 -0.003926 0.007157 -0.009134 -0.003568 -0.006472 0.000491 -0.001269 -0.001268 0.001478 0.001057 0.084871 0.026092 -0.014113 0.075616 0.000525 0.030006 0.075663 -0.023803 -0.013513 0.073821 0.022072 0.013439 -0.079848 0.007213 -0.009990 -0.078106 -0.005698 0.012233 -0.078689 0.011643 0.007429 -0.076722 0.000663 -0.000734 -0.003265 0.005296 -0.005068 0.000174 -0.002998 0.006824 0.000617 -0.007428 -0.003177 0.000149 -0.001878 -0.003286 -0.010090 -0.007440 -0.008353 0.008050 -0.010171 -0.000631 0.007444 -0.006609 -0.004960 0.002073 -0.007989 -0.005337 -0.000534 -0.000968 -0.001828 -0.001223 0.001974 0.001164 0.084746 0.026594 -0.013999 0.075624 0.001013 0.030122 0.075705 -0.023323 -0.013397 0.073991 0.023106 0.013774 -0.080587 0.008183 -0.010698 -0.076864 -0.005728 0.013070 -0.077239 0.011854 0.007529 -0.075895 -0.004225 -0.002253 -0.002108 -0.001172 0.000518 0.000246 0.000942 -0.001862 -0.000778 -0.001109 -0.000473 -0.003261 -0.005540 -0.002515 -0.004219 -0.006750 -0.005273 0.004490 -0.007820 -0.004237 0.004878 -0.001992 -0.003089 0.004488 -0.013611 -0.006505 -0.003271 -0.002393 -0.001875 0.000055 0.002301 0.001300 0.084321 0.026886 -0.013878 0.075479 0.001282 0.030241 0.075599 -0.023049 -0.013267 0.074162 0.024397 0.014328 -0.081601 0.009051 -0.011993 -0.075077 -0.006483 0.014259 -0.075167 0.011747 0.007652 -0.074602 -0.009924 -0.004037 -0.001127 -0.010884 0.007619 -0.000435 0.004526 -0.013078 -0.003634 0.008565 0.003243 -0.008015 -0.008493 -0.003143 0.001177 -0.007272 0.000236 0.000711 -0.003509 -0.009221 0.001610 0.003251 0.000399 0.006881 -0.018361 -0.008970 -0.002296 -0.004031 -0.001691 0.002016 0.002263 0.001331 0.084425 0.026913 -0.013815 0.075538 0.001321 0.030307 0.075654 -0.023063 -0.013240 0.074064 0.024548 0.014481 -0.081873 0.009133 -0.012310 -0.074978 -0.006741 0.014531 -0.074998 0.011672 0.007610 -0.075185 -0.009806 -0.004072 -0.000258 -0.011111 0.006494 -0.000374 0.003191 -0.012836 -0.003135 0.007968 0.003053 -0.007035 -0.009411 -0.003962 0.001859 -0.005560 -0.000462 -0.001289 -0.003116 -0.007997 -0.000700 0.001371 0.001003 0.006401 -0.014805 -0.008190 -0.002435 -0.004766 -0.001925 0.004319 0.003018 0.001285 0.084191 0.027732 -0.013806 0.075331 0.002171 0.030280 0.075428 -0.022268 -0.013277 0.073788 0.025372 0.014678 -0.081465 0.009892 -0.013002 -0.074463 -0.006376 0.014830 -0.074422 0.012591 0.007339 -0.077427 -0.007689 -0.004201 0.002330 -0.010644 0.002098 -0.000809 -0.001410 -0.011890 -0.001022 0.007725 0.003296 -0.006348 -0.007938 -0.004536 0.003229 0.003280 0.001637 -0.008592 0.001630 -0.003773 -0.008225 -0.004186 -0.001540 0.004394 -0.026754 -0.006648 0.002946 -0.006144 -0.002770 0.011135 0.002334 0.001725 0.084917 0.027184 -0.013262 0.076094 0.001676 0.030766 0.076171 -0.022882 -0.012826 0.074352 0.024856 0.015601 -0.079664 0.009240 -0.013859 -0.072466 -0.007844 0.015967 -0.072301 0.012219 0.007352 -0.080794 -0.006052 -0.003386 0.007962 -0.011952 -0.006892 0.000542 -0.011733 -0.008392 0.003734 0.003608 0.002962 -0.001359 -0.011102 -0.004782 0.008222 0.021979 0.002360 -0.026022 0.009254 0.008753 -0.025421 -0.016120 -0.005333 0.001829 -0.013837 -0.012950 -0.001654 -0.010828 -0.003806 0.025858 0.002974 0.001933 0.084899 0.027750 -0.013103 0.076087 0.002226 0.030941 0.076172 -0.022270 -0.012622 0.074361 0.025435 0.015692 -0.079787 0.009841 -0.013335 -0.072579 -0.007022 0.015994 -0.072451 0.012753 0.007646 -0.079706 -0.006322 -0.003201 0.007061 -0.011148 -0.004359 0.000468 -0.008047 -0.009100 0.002715 0.004994 0.003064 -0.002642 -0.010260 -0.005813 0.005517 0.017184 0.003225 -0.020092 0.008352 0.004921 -0.020765 -0.013487 -0.004398 0.001983 -0.023948 -0.014349 -0.003100 -0.009004 -0.003136 0.021859 0.002545 0.001878 0.085009 0.027411 -0.013070 0.076193 0.001922 0.030917 0.076279 -0.022649 -0.012645 0.074395 0.024988 0.015608 -0.079308 0.009268 -0.013416 -0.072558 -0.007558 0.015811 -0.072451 0.012356 0.007540 -0.080055 -0.005521 -0.002843 0.005687 -0.010456 -0.006126 0.000636 -0.009752 -0.007487 0.002908 0.002644 0.001900 -0.003258 -0.009408 -0.003652 0.007455 0.014000 0.002512 -0.020906 0.007069 0.004691 -0.019980 -0.011596 -0.003313 0.003878 -0.016087 -0.014762 -0.003895 -0.009174 -0.003543 0.019971 0.001669 0.001174 0.085786 0.026721 -0.013565 0.076947 0.001332 0.030270 0.077013 -0.023381 -0.013283 0.074892 0.023997 0.014845 -0.076913 0.007901 -0.014283 -0.071385 -0.008796 0.014758 -0.071363 0.011534 0.006608 -0.080450 -0.005448 -0.003884 0.004161 -0.006733 -0.011247 0.001976 -0.014290 -0.002331 0.004987 -0.003785 -0.001914 -0.004250 -0.004372 -0.001284 0.012077 0.007241 0.005239 -0.022000 0.005360 0.000922 -0.020360 -0.004166 -0.000087 0.006936 -0.006025 -0.007212 -0.013445 -0.008757 -0.004725 0.015389 0.001669 0.000570 0.085609 0.027021 -0.013807 0.076800 0.001810 0.029751 0.076842 -0.023118 -0.013745 0.074225 0.023745 0.014132 -0.073453 0.006803 -0.015240 -0.070521 -0.009609 0.013394 -0.070687 0.011646 0.005531 -0.083098 -0.002500 -0.004563 -0.001462 0.000596 -0.021618 0.002763 -0.022066 0.008178 0.004935 -0.015722 -0.008913 -0.008568 0.007211 0.004295 0.013045 -0.006604 0.008328 -0.023746 0.005261 -0.007073 -0.021965 0.006110 0.005254 0.012601 -0.006195 0.001771 0.002557 -0.006060 -0.006246 0.004123 0.001764 0.001146 0.085329 0.027161 -0.013159 0.076662 0.001977 0.030336 0.076730 -0.022940 -0.013112 0.074007 0.023438 0.014248 -0.073963 0.006528 -0.014870 -0.070789 -0.009851 0.013614 -0.070745 0.010335 0.005343 -0.081760 -0.003383 -0.004275 -0.003471 -0.002272 -0.012273 0.000908 -0.016789 0.002377 0.002683 -0.010318 -0.006281 -0.007598 0.007380 0.005639 0.014093 -0.003804 0.005937 -0.015942 0.003684 -0.003719 -0.015487 0.001643 0.002115 0.010554 -0.012274 -0.009915 -0.001886 -0.002280 -0.003150 0.000674 0.001211 0.000792 0.085374 0.026871 -0.013205 0.077044 0.001800 0.030062 0.077140 -0.023198 -0.013276 0.074066 0.021754 0.012486 -0.075280 0.005174 -0.015814 -0.070920 -0.011289 0.012392 -0.070116 0.005393 0.002676 -0.075936 -0.009529 -0.004172 -0.010006 -0.015997 0.004839 -0.004419 -0.002944 -0.015386 -0.005325 0.002507 -0.002032 -0.005184 0.007827 0.005882 0.018021 -0.001377 -0.004441 0.004366 -0.003647 0.003690 0.003371 -0.013758 -0.008598 0.005247 0.000309 -0.000196 -0.018338 0.008894 0.004301 -0.009104 0.001826 0.000520 0.085687 0.027520 -0.013359 0.077440 0.002538 0.029762 0.077509 -0.022434 -0.013471 0.074173 0.020928 0.011235 -0.074391 0.005051 -0.016535 -0.072839 -0.011147 0.011549 -0.072220 0.004080 0.001247 -0.076961 -0.004004 -0.002556 -0.000077 -0.010916 0.001622 -0.000188 -0.002136 -0.010976 -0.000778 -0.002622 -0.004309 -0.002480 0.003450 0.002186 0.006449 -0.002454 -0.001123 0.002625 -0.001522 -0.001253 0.002870 -0.006619 -0.004341 -0.000516 -0.010004 0.005065 -0.014671 0.008466 0.004737 -0.011631 0.000801 0.000537 0.086183 0.026584 -0.013081 0.078175 0.001798 0.029713 0.078190 -0.023136 -0.013282 0.074308 0.016493 0.008958 -0.072767 0.002327 -0.017541 -0.077968 -0.013226 0.010249 -0.077844 -0.001383 -0.001421 -0.080394 0.004625 0.001726 0.023258 -0.002354 -0.002805 0.009206 -0.002836 -0.000276 0.008409 -0.015628 -0.007855 0.004657 -0.011929 -0.006633 -0.021950 -0.006389 0.007442 -0.004233 0.000222 -0.011671 -0.001430 0.010024 0.006314 -0.018168 0.008539 0.003028 0.010146 0.005469 0.006600 -0.017777 0.001350 0.000510 0.086149 0.027073 -0.013308 0.078031 0.002132 0.029739 0.078079 -0.022797 -0.013421 0.074492 0.018877 0.010166 -0.073329 0.003799 -0.016967 -0.075167 -0.012060 0.010922 -0.074801 0.001535 -0.000009 -0.078426 -0.000786 -0.000530 0.010627 -0.007807 -0.000675 0.004135 -0.003177 -0.006007 0.004329 -0.008930 -0.006402 0.001247 -0.004002 -0.002050 -0.005818 -0.004565 0.002976 -0.001258 -0.000453 -0.005899 0.000597 0.001033 0.000920 -0.009186 0.001716 0.004540 -0.005668 0.007062 0.005494 -0.014034 0.001515 0.000677 0.086148 0.027261 -0.013110 0.078008 0.002364 0.029895 0.078003 -0.022597 -0.013263 0.074346 0.017138 0.009175 -0.071312 0.002644 -0.017055 -0.073964 -0.012625 0.009877 -0.073926 0.001281 -0.000161 -0.076208 -0.001000 -0.002017 0.003864 -0.002557 -0.001715 -0.000643 -0.002799 -0.002034 -0.000453 -0.009889 -0.004710 0.000534 -0.002493 -0.001476 -0.004791 0.002414 -0.003073 -0.003034 -0.002484 0.003299 -0.001610 -0.001048 -0.000184 -0.009500 0.001395 0.003675 0.001743 0.001482 0.002198 -0.007204 0.001460 0.000916 0.086030 0.027229 -0.012873 0.077844 0.002339 0.030141 0.077805 -0.022646 -0.013038 0.074155 0.015579 0.008500 -0.069619 0.001566 -0.017010 -0.073005 -0.013242 0.009178 -0.073237 0.000882 -0.000174 -0.074505 -0.002086 -0.003069 -0.000655 0.001130 -0.002385 -0.002642 -0.001761 0.001022 -0.002683 -0.011175 -0.004648 0.000083 -0.002883 -0.001567 -0.003887 0.009129 -0.006588 -0.004646 -0.002923 0.011586 -0.003127 -0.003328 -0.000846 -0.008338 0.003686 0.001113 0.002538 -0.002955 -0.000260 -0.002113 0.001542 0.000985 0.086098 0.027297 -0.012851 0.077920 0.002373 0.030212 0.077892 -0.022619 -0.013000 0.074308 0.014341 0.007671 -0.070317 0.000516 -0.017643 -0.072511 -0.014395 0.008365 -0.072364 0.000544 -0.000373 -0.073774 -0.002728 -0.000916 -0.005757 -0.001275 -0.001251 -0.005155 -0.001442 0.000695 -0.004934 -0.002700 -0.000823 -0.004393 -0.002269 -0.000103 -0.000471 -0.004180 0.000129 0.000103 -0.002390 -0.001543 -0.000571 0.005088 0.002714 -0.002814 0.005290 -0.001004 0.002551 -0.002994 -0.001263 -0.005811</matrix>
               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
               <molecule id="calculation.position.2">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05788"
                           xFract="0.13636117"
                           y3="0.61369"
                           yFract="0.136828"
                           z3="5.36888"
                           zFract="0.24906304"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35375"
                           xFract="0.13628526"
                           y3="2.87013"
                           yFract="0.63992268"
                           z3="5.52758"
                           zFract="0.24903793"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65951"
                           xFract="0.63933298"
                           y3="0.61368"
                           yFract="0.13682577"
                           z3="5.52774"
                           zFract="0.2490462"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94192"
                           xFract="0.63759"
                           y3="2.8617"
                           yFract="0.63804313"
                           z3="5.66159"
                           zFract="0.24790233"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23716"
                           xFract="0.28846923"
                           y3="1.29692"
                           yFract="0.2891606"
                           z3="7.48396"
                           zFract="0.3442443"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50811"
                           xFract="0.28463619"
                           y3="3.54381"
                           yFract="0.79012602"
                           z3="7.7152"
                           zFract="0.34772727"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81876"
                           xFract="0.78945005"
                           y3="1.27997"
                           yFract="0.28538144"
                           z3="7.71534"
                           zFract="0.34773284"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1184"
                           xFract="0.78928112"
                           y3="3.54381"
                           yFract="0.79012602"
                           z3="7.87568"
                           zFract="0.34776182"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.69096"
                           xFract="0.60538051"
                           y3="2.71486"
                           yFract="0.60530376"
                           z3="9.84241"
                           zFract="0.44599566"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.5184"
                           xFract="0.97109203"
                           y3="4.34381"
                           yFract="0.9684936"
                           z3="8.97568"
                           zFract="0.39425056"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05874"
                           xFract="0.1364719"
                           y3="0.61419"
                           yFract="0.13693948"
                           z3="5.36715"
                           zFract="0.24897815"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35374"
                           xFract="0.13637884"
                           y3="2.86927"
                           yFract="0.63973093"
                           z3="5.52618"
                           zFract="0.24897338"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65877"
                           xFract="0.63914438"
                           y3="0.61409"
                           yFract="0.13691718"
                           z3="5.52636"
                           zFract="0.24898259"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94182"
                           xFract="0.63757733"
                           y3="2.86164"
                           yFract="0.63802975"
                           z3="5.66382"
                           zFract="0.24800786"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23726"
                           xFract="0.28848412"
                           y3="1.29696"
                           yFract="0.28916952"
                           z3="7.48348"
                           zFract="0.34422131"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.50884"
                           xFract="0.28481731"
                           y3="3.54345"
                           yFract="0.79004575"
                           z3="7.71697"
                           zFract="0.34780922"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81885"
                           xFract="0.78940969"
                           y3="1.28049"
                           yFract="0.28549738"
                           z3="7.71727"
                           zFract="0.34782271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11917"
                           xFract="0.78938445"
                           y3="3.54422"
                           yFract="0.79021743"
                           z3="7.87841"
                           zFract="0.34788763"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.69177"
                           xFract="0.60549046"
                           y3="2.71528"
                           yFract="0.6053974"
                           z3="9.84399"
                           zFract="0.44606712"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.51579"
                           xFract="0.97071405"
                           y3="4.34267"
                           yFract="0.96823942"
                           z3="8.97116"
                           zFract="0.39404688"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06131"
                           xFract="0.13680328"
                           y3="0.61568"
                           yFract="0.13727169"
                           z3="5.36194"
                           zFract="0.2487226"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35371"
                           xFract="0.13665958"
                           y3="2.86669"
                           yFract="0.6391557"
                           z3="5.52196"
                           zFract="0.24877881"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65657"
                           xFract="0.63858023"
                           y3="0.61534"
                           yFract="0.13719588"
                           z3="5.5222"
                           zFract="0.24879071"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94151"
                           xFract="0.6375385"
                           y3="2.86145"
                           yFract="0.63798739"
                           z3="5.67051"
                           zFract="0.2483245"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23754"
                           xFract="0.2885227"
                           y3="1.2971"
                           yFract="0.28920073"
                           z3="7.48205"
                           zFract="0.34415284"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51104"
                           xFract="0.28536147"
                           y3="3.54238"
                           yFract="0.78980718"
                           z3="7.72225"
                           zFract="0.34805361"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81913"
                           xFract="0.78929057"
                           y3="1.28205"
                           yFract="0.28584519"
                           z3="7.72305"
                           zFract="0.34809182"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12146"
                           xFract="0.78969056"
                           y3="3.54545"
                           yFract="0.79049167"
                           z3="7.88659"
                           zFract="0.34826465"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.69421"
                           xFract="0.60582225"
                           y3="2.71654"
                           yFract="0.60567833"
                           z3="9.84872"
                           zFract="0.44628099"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.50794"
                           xFract="0.96957403"
                           y3="4.33927"
                           yFract="0.96748136"
                           z3="8.95759"
                           zFract="0.39343539"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06644"
                           xFract="0.13746298"
                           y3="0.61867"
                           yFract="0.13793834"
                           z3="5.35154"
                           zFract="0.24821245"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35366"
                           xFract="0.13722299"
                           y3="2.86153"
                           yFract="0.63800523"
                           z3="5.51352"
                           zFract="0.24838962"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65217"
                           xFract="0.63745192"
                           y3="0.61784"
                           yFract="0.13775328"
                           z3="5.51387"
                           zFract="0.24840647"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94088"
                           xFract="0.63746001"
                           y3="2.86106"
                           yFract="0.63790044"
                           z3="5.68388"
                           zFract="0.24895736"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23812"
                           xFract="0.28860596"
                           y3="1.29736"
                           yFract="0.2892587"
                           z3="7.47917"
                           zFract="0.34401495"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51544"
                           xFract="0.2864509"
                           y3="3.54023"
                           yFract="0.78932782"
                           z3="7.73282"
                           zFract="0.34854288"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81969"
                           xFract="0.78905454"
                           y3="1.28515"
                           yFract="0.28653637"
                           z3="7.7346"
                           zFract="0.34862961"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12605"
                           xFract="0.79030473"
                           y3="3.54791"
                           yFract="0.79104015"
                           z3="7.90294"
                           zFract="0.34901819"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.69909"
                           xFract="0.60648693"
                           y3="2.71905"
                           yFract="0.60623796"
                           z3="9.85818"
                           zFract="0.44670876"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.49225"
                           xFract="0.96729592"
                           y3="4.33247"
                           yFract="0.96596524"
                           z3="8.93045"
                           zFract="0.39221238"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07672"
                           xFract="0.13878736"
                           y3="0.62464"
                           yFract="0.13926941"
                           z3="5.33074"
                           zFract="0.2471921"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35356"
                           xFract="0.13834871"
                           y3="2.85122"
                           yFract="0.63570651"
                           z3="5.49665"
                           zFract="0.24761172"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64336"
                           xFract="0.63519338"
                           y3="0.62284"
                           yFract="0.13886808"
                           z3="5.49723"
                           zFract="0.24763897"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93963"
                           xFract="0.63730276"
                           y3="2.8603"
                           yFract="0.63773099"
                           z3="5.71063"
                           zFract="0.25022349"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23927"
                           xFract="0.28876831"
                           y3="1.2979"
                           yFract="0.2893791"
                           z3="7.47342"
                           zFract="0.34373962"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52424"
                           xFract="0.28862976"
                           y3="3.53593"
                           yFract="0.7883691"
                           z3="7.75396"
                           zFract="0.34952141"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82082"
                           xFract="0.7885833"
                           y3="1.29136"
                           yFract="0.28792095"
                           z3="7.75771"
                           zFract="0.3497056"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13523"
                           xFract="0.79153307"
                           y3="3.55283"
                           yFract="0.79213711"
                           z3="7.93566"
                           zFract="0.35052622"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.70884"
                           xFract="0.60781435"
                           y3="2.72407"
                           yFract="0.60735722"
                           z3="9.87711"
                           zFract="0.44756478"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.46087"
                           xFract="0.96274081"
                           y3="4.31886"
                           yFract="0.96293076"
                           z3="8.87618"
                           zFract="0.38976685"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07208"
                           xFract="0.13819129"
                           y3="0.62193"
                           yFract="0.13866519"
                           z3="5.3326"
                           zFract="0.24729771"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3537"
                           xFract="0.13784601"
                           y3="2.85599"
                           yFract="0.63677003"
                           z3="5.49937"
                           zFract="0.2477316"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.64759"
                           xFract="0.63626328"
                           y3="0.62057"
                           yFract="0.13836196"
                           z3="5.5000"
                           zFract="0.24776116"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94029"
                           xFract="0.63742814"
                           y3="2.86032"
                           yFract="0.63773545"
                           z3="5.72159"
                           zFract="0.25073831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24036"
                           xFract="0.2889224"
                           y3="1.29841"
                           yFract="0.28949281"
                           z3="7.46692"
                           zFract="0.34342915"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53371"
                           xFract="0.29082932"
                           y3="3.53261"
                           yFract="0.78762887"
                           z3="7.75241"
                           zFract="0.34942655"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82291"
                           xFract="0.78782454"
                           y3="1.30183"
                           yFract="0.29025533"
                           z3="7.75579"
                           zFract="0.34959156"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13813"
                           xFract="0.79196489"
                           y3="3.55399"
                           yFract="0.79239574"
                           z3="7.94136"
                           zFract="0.35078467"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.71264"
                           xFract="0.60831577"
                           y3="2.72617"
                           yFract="0.60782543"
                           z3="9.89229"
                           zFract="0.44826604"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.43912"
                           xFract="0.95990086"
                           y3="4.30657"
                           yFract="0.96019059"
                           z3="8.86153"
                           zFract="0.38915939"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06632"
                           xFract="0.137452"
                           y3="0.61856"
                           yFract="0.13791381"
                           z3="5.33491"
                           zFract="0.24742888"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35388"
                           xFract="0.13722332"
                           y3="2.86191"
                           yFract="0.63808995"
                           z3="5.50276"
                           zFract="0.24788103"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65286"
                           xFract="0.63759643"
                           y3="0.61774"
                           yFract="0.13773099"
                           z3="5.50345"
                           zFract="0.24791335"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94111"
                           xFract="0.63758333"
                           y3="2.86035"
                           yFract="0.63774213"
                           z3="5.7352"
                           zFract="0.2513776"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24172"
                           xFract="0.28911425"
                           y3="1.29905"
                           yFract="0.28963551"
                           z3="7.45884"
                           zFract="0.34304318"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54547"
                           xFract="0.29356044"
                           y3="3.52849"
                           yFract="0.78671028"
                           z3="7.75047"
                           zFract="0.34930802"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82551"
                           xFract="0.78688228"
                           y3="1.31484"
                           yFract="0.29315604"
                           z3="7.7534"
                           zFract="0.34944964"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14174"
                           xFract="0.79250177"
                           y3="3.55544"
                           yFract="0.79271904"
                           z3="7.94846"
                           zFract="0.35110659"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.71737"
                           xFract="0.60894035"
                           y3="2.72878"
                           yFract="0.60840736"
                           z3="9.91116"
                           zFract="0.44913774"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.41208"
                           xFract="0.95637027"
                           y3="4.29129"
                           yFract="0.95678376"
                           z3="8.84332"
                           zFract="0.38840434"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06539"
                           xFract="0.13733217"
                           y3="0.61802"
                           yFract="0.13779341"
                           z3="5.33528"
                           zFract="0.24744991"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35391"
                           xFract="0.1371225"
                           y3="2.86287"
                           yFract="0.63830399"
                           z3="5.5033"
                           zFract="0.2479048"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65371"
                           xFract="0.63781185"
                           y3="0.61728"
                           yFract="0.13762842"
                           z3="5.50401"
                           zFract="0.24793807"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94124"
                           xFract="0.63760847"
                           y3="2.86035"
                           yFract="0.63774213"
                           z3="5.7374"
                           zFract="0.25148095"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24194"
                           xFract="0.28914567"
                           y3="1.29915"
                           yFract="0.2896578"
                           z3="7.45753"
                           zFract="0.34298062"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54737"
                           xFract="0.29400218"
                           y3="3.52782"
                           yFract="0.78656089"
                           z3="7.75016"
                           zFract="0.34928904"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82593"
                           xFract="0.78673024"
                           y3="1.31694"
                           yFract="0.29362425"
                           z3="7.75301"
                           zFract="0.34942653"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.14232"
                           xFract="0.79258835"
                           y3="3.55567"
                           yFract="0.79277032"
                           z3="7.9496"
                           zFract="0.35115828"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.71813"
                           xFract="0.60903952"
                           y3="2.72921"
                           yFract="0.60850323"
                           z3="9.91421"
                           zFract="0.44927864"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40771"
                           xFract="0.95579975"
                           y3="4.28882"
                           yFract="0.95623306"
                           z3="8.84038"
                           zFract="0.38828246"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06305"
                           xFract="0.13705637"
                           y3="0.61643"
                           yFract="0.13743891"
                           z3="5.34223"
                           zFract="0.24778701"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3546"
                           xFract="0.13693049"
                           y3="2.8658"
                           yFract="0.63895726"
                           z3="5.50844"
                           zFract="0.24814026"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65666"
                           xFract="0.638511"
                           y3="0.61612"
                           yFract="0.13736979"
                           z3="5.50913"
                           zFract="0.2481729"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94441"
                           xFract="0.63801585"
                           y3="2.8622"
                           yFract="0.63815461"
                           z3="5.73037"
                           zFract="0.25113725"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24303"
                           xFract="0.28933086"
                           y3="1.29938"
                           yFract="0.28970908"
                           z3="7.45557"
                           zFract="0.34288467"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54491"
                           xFract="0.29294573"
                           y3="3.53305"
                           yFract="0.78772697"
                           z3="7.75059"
                           zFract="0.34930768"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82905"
                           xFract="0.7877166"
                           y3="1.31349"
                           yFract="0.29285504"
                           z3="7.7525"
                           zFract="0.34939924"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13793"
                           xFract="0.7920184"
                           y3="3.55316"
                           yFract="0.79221069"
                           z3="7.9442"
                           zFract="0.35092054"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.71883"
                           xFract="0.60911154"
                           y3="2.72978"
                           yFract="0.60863032"
                           z3="9.91814"
                           zFract="0.44946096"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.40384"
                           xFract="0.95539697"
                           y3="4.28571"
                           yFract="0.95553965"
                           z3="8.84092"
                           zFract="0.38832428"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0603"
                           xFract="0.13673129"
                           y3="0.61457"
                           yFract="0.1370242"
                           z3="5.35038"
                           zFract="0.24818232"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3554"
                           xFract="0.1367031"
                           y3="2.86924"
                           yFract="0.63972424"
                           z3="5.51447"
                           zFract="0.24841652"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66012"
                           xFract="0.63933096"
                           y3="0.61476"
                           yFract="0.13706657"
                           z3="5.51513"
                           zFract="0.24844808"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94812"
                           xFract="0.63849321"
                           y3="2.86436"
                           yFract="0.6386362"
                           z3="5.72212"
                           zFract="0.25073396"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24431"
                           xFract="0.28954944"
                           y3="1.29964"
                           yFract="0.28976705"
                           z3="7.45327"
                           zFract="0.3427721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54203"
                           xFract="0.29170813"
                           y3="3.53918"
                           yFract="0.78909371"
                           z3="7.75108"
                           zFract="0.34932886"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83271"
                           xFract="0.78887398"
                           y3="1.30944"
                           yFract="0.29195205"
                           z3="7.75191"
                           zFract="0.34936763"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.13279"
                           xFract="0.79135122"
                           y3="3.55022"
                           yFract="0.79155519"
                           z3="7.93786"
                           zFract="0.35064135"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.71966"
                           xFract="0.6091976"
                           y3="2.73045"
                           yFract="0.6087797"
                           z3="9.92274"
                           zFract="0.44967434"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3993"
                           xFract="0.95492352"
                           y3="4.28207"
                           yFract="0.95472808"
                           z3="8.84155"
                           zFract="0.38837316"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0618"
                           xFract="0.13693688"
                           y3="0.61533"
                           yFract="0.13719365"
                           z3="5.35136"
                           zFract="0.24822293"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35744"
                           xFract="0.13714858"
                           y3="2.86878"
                           yFract="0.63962168"
                           z3="5.51519"
                           zFract="0.24844535"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66093"
                           xFract="0.63929431"
                           y3="0.6165"
                           yFract="0.13745452"
                           z3="5.51554"
                           zFract="0.24846217"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94843"
                           xFract="0.63851982"
                           y3="2.86466"
                           yFract="0.63870309"
                           z3="5.71774"
                           zFract="0.25052605"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24722"
                           xFract="0.28992433"
                           y3="1.30133"
                           yFract="0.29014385"
                           z3="7.45584"
                           zFract="0.34288206"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54316"
                           xFract="0.29202322"
                           y3="3.53831"
                           yFract="0.78889974"
                           z3="7.7532"
                           zFract="0.34942701"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83245"
                           xFract="0.78866823"
                           y3="1.31084"
                           yFract="0.2922642"
                           z3="7.7538"
                           zFract="0.34945515"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.1275"
                           xFract="0.79066947"
                           y3="3.54715"
                           yFract="0.7908707"
                           z3="7.93517"
                           zFract="0.35053491"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72029"
                           xFract="0.60927941"
                           y3="2.73081"
                           yFract="0.60885996"
                           z3="9.92224"
                           zFract="0.44964834"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.39339"
                           xFract="0.95415633"
                           y3="4.27869"
                           yFract="0.95397448"
                           z3="8.8430"
                           zFract="0.38846423"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06339"
                           xFract="0.13715431"
                           y3="0.61614"
                           yFract="0.13737425"
                           z3="5.3524"
                           zFract="0.24826602"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35961"
                           xFract="0.13762252"
                           y3="2.86829"
                           yFract="0.63951243"
                           z3="5.51595"
                           zFract="0.24847574"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66179"
                           xFract="0.63925622"
                           y3="0.61834"
                           yFract="0.13786476"
                           z3="5.51598"
                           zFract="0.24847736"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94876"
                           xFract="0.63854808"
                           y3="2.86498"
                           yFract="0.63877444"
                           z3="5.7131"
                           zFract="0.25030579"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2503"
                           xFract="0.29032099"
                           y3="1.30312"
                           yFract="0.29054295"
                           z3="7.45855"
                           zFract="0.34299796"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54436"
                           xFract="0.29235739"
                           y3="3.53739"
                           yFract="0.78869462"
                           z3="7.75544"
                           zFract="0.34953069"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83217"
                           xFract="0.78844972"
                           y3="1.31232"
                           yFract="0.29259418"
                           z3="7.7558"
                           zFract="0.34954779"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12189"
                           xFract="0.78994584"
                           y3="3.5439"
                           yFract="0.79014608"
                           z3="7.93232"
                           zFract="0.35042215"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72096"
                           xFract="0.60936563"
                           y3="2.7312"
                           yFract="0.60894692"
                           z3="9.92171"
                           zFract="0.44962077"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.38714"
                           xFract="0.95334452"
                           y3="4.27512"
                           yFract="0.95317851"
                           z3="8.84454"
                           zFract="0.38856084"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0665"
                           xFract="0.13755899"
                           y3="0.61791"
                           yFract="0.13776889"
                           z3="5.35356"
                           zFract="0.24830878"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36147"
                           xFract="0.13796767"
                           y3="2.86842"
                           yFract="0.63954142"
                           z3="5.51566"
                           zFract="0.24845648"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66303"
                           xFract="0.63934268"
                           y3="0.61972"
                           yFract="0.13817245"
                           z3="5.51552"
                           zFract="0.24844979"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94887"
                           xFract="0.63855158"
                           y3="2.86514"
                           yFract="0.63881011"
                           z3="5.71059"
                           zFract="0.25018686"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25274"
                           xFract="0.29063056"
                           y3="1.30458"
                           yFract="0.29086847"
                           z3="7.46295"
                           zFract="0.34319593"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.54084"
                           xFract="0.29153472"
                           y3="3.53867"
                           yFract="0.78898"
                           z3="7.75863"
                           zFract="0.34968912"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8314"
                           xFract="0.78875622"
                           y3="1.30822"
                           yFract="0.29168004"
                           z3="7.75883"
                           zFract="0.34969972"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12094"
                           xFract="0.78981549"
                           y3="3.54342"
                           yFract="0.79003906"
                           z3="7.92912"
                           zFract="0.35027481"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72174"
                           xFract="0.60952753"
                           y3="2.7311"
                           yFract="0.60892462"
                           z3="9.92221"
                           zFract="0.44964226"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37857"
                           xFract="0.95219635"
                           y3="4.27054"
                           yFract="0.95215736"
                           z3="8.84252"
                           zFract="0.38849797"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06809"
                           xFract="0.13776642"
                           y3="0.61881"
                           yFract="0.13796955"
                           z3="5.35415"
                           zFract="0.24833051"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36242"
                           xFract="0.13814356"
                           y3="2.86849"
                           yFract="0.63955702"
                           z3="5.51551"
                           zFract="0.24844655"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66366"
                           xFract="0.63938562"
                           y3="0.62043"
                           yFract="0.13833075"
                           z3="5.51528"
                           zFract="0.24843547"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94893"
                           xFract="0.63855429"
                           y3="2.86522"
                           yFract="0.63882795"
                           z3="5.7093"
                           zFract="0.25012573"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25398"
                           xFract="0.2907881"
                           y3="1.30532"
                           yFract="0.29103346"
                           z3="7.4652"
                           zFract="0.34329721"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53904"
                           xFract="0.29111342"
                           y3="3.53933"
                           yFract="0.78912716"
                           z3="7.76027"
                           zFract="0.34977054"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83101"
                           xFract="0.78891294"
                           y3="1.30613"
                           yFract="0.29121406"
                           z3="7.76039"
                           zFract="0.34977789"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.12045"
                           xFract="0.78974852"
                           y3="3.54317"
                           yFract="0.78998332"
                           z3="7.92748"
                           zFract="0.35019932"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72214"
                           xFract="0.60961041"
                           y3="2.73105"
                           yFract="0.60891347"
                           z3="9.92246"
                           zFract="0.44965298"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.37419"
                           xFract="0.95160946"
                           y3="4.2682"
                           yFract="0.95163563"
                           z3="8.84148"
                           zFract="0.38846548"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06962"
                           xFract="0.13796337"
                           y3="0.6197"
                           yFract="0.13816799"
                           z3="5.35565"
                           zFract="0.24839534"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36275"
                           xFract="0.13806076"
                           y3="2.86981"
                           yFract="0.63985133"
                           z3="5.51534"
                           zFract="0.24843538"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66501"
                           xFract="0.63968438"
                           y3="0.62009"
                           yFract="0.13825494"
                           z3="5.51534"
                           zFract="0.24843497"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94886"
                           xFract="0.63857186"
                           y3="2.86494"
                           yFract="0.63876552"
                           z3="5.71362"
                           zFract="0.25033008"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.2528"
                           xFract="0.29063327"
                           y3="1.30466"
                           yFract="0.29088631"
                           z3="7.46651"
                           zFract="0.34336348"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53805"
                           xFract="0.29088426"
                           y3="3.53967"
                           yFract="0.78920296"
                           z3="7.76074"
                           zFract="0.34979499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83104"
                           xFract="0.78904424"
                           y3="1.3050"
                           yFract="0.29096211"
                           z3="7.76079"
                           zFract="0.34979855"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11893"
                           xFract="0.78955018"
                           y3="3.54231"
                           yFract="0.78979158"
                           z3="7.92346"
                           zFract="0.3500156"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72202"
                           xFract="0.60961276"
                           y3="2.73082"
                           yFract="0.60886219"
                           z3="9.92342"
                           zFract="0.44969897"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.3695"
                           xFract="0.95099151"
                           y3="4.2656"
                           yFract="0.95105594"
                           z3="8.8409"
                           zFract="0.38845601"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07089"
                           xFract="0.13812671"
                           y3="0.62044"
                           yFract="0.13833298"
                           z3="5.3569"
                           zFract="0.24844937"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36303"
                           xFract="0.13799272"
                           y3="2.87091"
                           yFract="0.64009659"
                           z3="5.5152"
                           zFract="0.24842613"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66614"
                           xFract="0.63993283"
                           y3="0.61982"
                           yFract="0.13819474"
                           z3="5.51538"
                           zFract="0.24843405"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9488"
                           xFract="0.6385858"
                           y3="2.86471"
                           yFract="0.63871424"
                           z3="5.71721"
                           zFract="0.25049991"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25181"
                           xFract="0.29050296"
                           y3="1.30411"
                           yFract="0.29076368"
                           z3="7.46759"
                           zFract="0.34341818"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53723"
                           xFract="0.29069464"
                           y3="3.53995"
                           yFract="0.78926539"
                           z3="7.76113"
                           zFract="0.34981527"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83106"
                           xFract="0.78915361"
                           y3="1.30405"
                           yFract="0.2907503"
                           z3="7.76113"
                           zFract="0.34981611"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11766"
                           xFract="0.78938461"
                           y3="3.54159"
                           yFract="0.78963105"
                           z3="7.92011"
                           zFract="0.34986252"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72193"
                           xFract="0.60961646"
                           y3="2.73063"
                           yFract="0.60881983"
                           z3="9.92422"
                           zFract="0.44973727"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36561"
                           xFract="0.95048046"
                           y3="4.26343"
                           yFract="0.95057211"
                           z3="8.84042"
                           zFract="0.38844823"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07059"
                           xFract="0.1380876"
                           y3="0.62027"
                           yFract="0.13829507"
                           z3="5.3566"
                           zFract="0.24843638"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36297"
                           xFract="0.13801"
                           y3="2.87065"
                           yFract="0.64003862"
                           z3="5.51523"
                           zFract="0.24842816"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66587"
                           xFract="0.63987396"
                           y3="0.61988"
                           yFract="0.13820812"
                           z3="5.51537"
                           zFract="0.24843426"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94881"
                           xFract="0.63858218"
                           y3="2.86476"
                           yFract="0.63872539"
                           z3="5.71635"
                           zFract="0.25045925"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25204"
                           xFract="0.29053299"
                           y3="1.30424"
                           yFract="0.29079267"
                           z3="7.46734"
                           zFract="0.34340551"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53742"
                           xFract="0.29073803"
                           y3="3.53989"
                           yFract="0.78925202"
                           z3="7.76103"
                           zFract="0.34981011"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.83106"
                           xFract="0.78912807"
                           y3="1.30428"
                           yFract="0.29080158"
                           z3="7.76105"
                           zFract="0.34981196"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11796"
                           xFract="0.78942373"
                           y3="3.54176"
                           yFract="0.78966895"
                           z3="7.9209"
                           zFract="0.34989861"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72195"
                           xFract="0.60961478"
                           y3="2.73068"
                           yFract="0.60883098"
                           z3="9.92403"
                           zFract="0.44972817"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36653"
                           xFract="0.95060057"
                           y3="4.26395"
                           yFract="0.95068805"
                           z3="8.84053"
                           zFract="0.38844989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0710"
                           xFract="0.13815575"
                           y3="0.62037"
                           yFract="0.13831737"
                           z3="5.35654"
                           zFract="0.2484322"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36368"
                           xFract="0.1381828"
                           y3="2.87033"
                           yFract="0.63996727"
                           z3="5.51522"
                           zFract="0.24842617"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66581"
                           xFract="0.63977907"
                           y3="0.62063"
                           yFract="0.13837534"
                           z3="5.51546"
                           zFract="0.24843742"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94791"
                           xFract="0.63845705"
                           y3="2.86432"
                           yFract="0.63862728"
                           z3="5.71732"
                           zFract="0.25050831"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25156"
                           xFract="0.29050016"
                           y3="1.3037"
                           yFract="0.29067227"
                           z3="7.46641"
                           zFract="0.34336395"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53631"
                           xFract="0.29062673"
                           y3="3.53896"
                           yFract="0.78904466"
                           z3="7.7621"
                           zFract="0.34986532"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82984"
                           xFract="0.78892886"
                           y3="1.30395"
                           yFract="0.29072801"
                           z3="7.76204"
                           zFract="0.34986271"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11684"
                           xFract="0.78929494"
                           y3="3.54097"
                           yFract="0.78949281"
                           z3="7.92027"
                           zFract="0.34987346"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.72096"
                           xFract="0.60950112"
                           y3="2.72998"
                           yFract="0.60867491"
                           z3="9.92418"
                           zFract="0.44973927"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36539"
                           xFract="0.95046792"
                           y3="4.26316"
                           yFract="0.95051191"
                           z3="8.84026"
                           zFract="0.38844177"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07157"
                           xFract="0.13824929"
                           y3="0.62052"
                           yFract="0.13835081"
                           z3="5.35646"
                           zFract="0.24842653"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36465"
                           xFract="0.13841809"
                           y3="2.8699"
                           yFract="0.6398714"
                           z3="5.5152"
                           zFract="0.24842315"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66573"
                           xFract="0.63965032"
                           y3="0.62165"
                           yFract="0.13860276"
                           z3="5.51557"
                           zFract="0.24844113"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94666"
                           xFract="0.63828314"
                           y3="2.86371"
                           yFract="0.63849128"
                           z3="5.71864"
                           zFract="0.25057518"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25089"
                           xFract="0.29045171"
                           y3="1.30297"
                           yFract="0.29050951"
                           z3="7.46514"
                           zFract="0.34330722"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53479"
                           xFract="0.29047392"
                           y3="3.53769"
                           yFract="0.7887615"
                           z3="7.76357"
                           zFract="0.34994113"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82818"
                           xFract="0.7886568"
                           y3="1.30351"
                           yFract="0.29062991"
                           z3="7.76338"
                           zFract="0.34993141"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11529"
                           xFract="0.78911412"
                           y3="3.5399"
                           yFract="0.78925425"
                           z3="7.9194"
                           zFract="0.3498387"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.71961"
                           xFract="0.60934453"
                           y3="2.72904"
                           yFract="0.60846533"
                           z3="9.92438"
                           zFract="0.44975416"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36382"
                           xFract="0.95028545"
                           y3="4.26207"
                           yFract="0.95026889"
                           z3="8.83988"
                           zFract="0.3884302"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0714"
                           xFract="0.13822753"
                           y3="0.62042"
                           yFract="0.13832852"
                           z3="5.35638"
                           zFract="0.24842342"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3646"
                           xFract="0.13839509"
                           y3="2.87002"
                           yFract="0.63989815"
                           z3="5.51517"
                           zFract="0.24842167"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66587"
                           xFract="0.6396896"
                           y3="0.62154"
                           yFract="0.13857823"
                           z3="5.51548"
                           zFract="0.24843667"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94652"
                           xFract="0.63826829"
                           y3="2.8636"
                           yFract="0.63846675"
                           z3="5.71884"
                           zFract="0.25058519"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.25031"
                           xFract="0.29038511"
                           y3="1.30256"
                           yFract="0.29041809"
                           z3="7.4647"
                           zFract="0.34328883"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53392"
                           xFract="0.29036014"
                           y3="3.5372"
                           yFract="0.78865225"
                           z3="7.76416"
                           zFract="0.34997228"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8274"
                           xFract="0.78856487"
                           y3="1.30298"
                           yFract="0.29051174"
                           z3="7.76397"
                           zFract="0.34996236"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11482"
                           xFract="0.78906768"
                           y3="3.5395"
                           yFract="0.78916506"
                           z3="7.91933"
                           zFract="0.34983742"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.71838"
                           xFract="0.6091867"
                           y3="2.72832"
                           yFract="0.60830479"
                           z3="9.92437"
                           zFract="0.44975844"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36306"
                           xFract="0.95019183"
                           y3="4.26159"
                           yFract="0.95016187"
                           z3="8.83982"
                           zFract="0.38843037"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07091"
                           xFract="0.13816612"
                           y3="0.62012"
                           yFract="0.13826163"
                           z3="5.35615"
                           zFract="0.24841449"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36446"
                           xFract="0.13832471"
                           y3="2.87041"
                           yFract="0.63998511"
                           z3="5.5151"
                           zFract="0.24841813"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.6663"
                           xFract="0.63981049"
                           y3="0.6212"
                           yFract="0.13850243"
                           z3="5.51519"
                           zFract="0.24842232"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94608"
                           xFract="0.63821877"
                           y3="2.86328"
                           yFract="0.63839541"
                           z3="5.71944"
                           zFract="0.25061529"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24854"
                           xFract="0.29017842"
                           y3="1.30134"
                           yFract="0.29014608"
                           z3="7.46337"
                           zFract="0.34323327"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.53131"
                           xFract="0.29001548"
                           y3="3.53576"
                           yFract="0.78833119"
                           z3="7.76594"
                           zFract="0.35006614"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82506"
                           xFract="0.78829018"
                           y3="1.30138"
                           yFract="0.290155"
                           z3="7.76572"
                           zFract="0.3500543"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11341"
                           xFract="0.78892836"
                           y3="3.5383"
                           yFract="0.78889751"
                           z3="7.91912"
                           zFract="0.3498336"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.71467"
                           xFract="0.60870712"
                           y3="2.72618"
                           yFract="0.60782766"
                           z3="9.92433"
                           zFract="0.44977084"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.36077"
                           xFract="0.94991125"
                           y3="4.26013"
                           yFract="0.94983635"
                           z3="8.83962"
                           zFract="0.38842999"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06991"
                           xFract="0.13803943"
                           y3="0.61952"
                           yFract="0.13812785"
                           z3="5.35568"
                           zFract="0.24839621"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36417"
                           xFract="0.13818424"
                           y3="2.87117"
                           yFract="0.64015456"
                           z3="5.51494"
                           zFract="0.24841015"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66716"
                           xFract="0.64005228"
                           y3="0.62052"
                           yFract="0.13835081"
                           z3="5.51462"
                           zFract="0.2483941"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94519"
                           xFract="0.63811889"
                           y3="2.86263"
                           yFract="0.63825048"
                           z3="5.72064"
                           zFract="0.25067552"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24502"
                           xFract="0.28977"
                           y3="1.29889"
                           yFract="0.28959983"
                           z3="7.4607"
                           zFract="0.34312163"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52608"
                           xFract="0.28932645"
                           y3="3.53286"
                           yFract="0.78768461"
                           z3="7.76951"
                           zFract="0.3502544"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82038"
                           xFract="0.78773857"
                           y3="1.2982"
                           yFract="0.28944599"
                           z3="7.76921"
                           zFract="0.35023767"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11059"
                           xFract="0.78864972"
                           y3="3.5359"
                           yFract="0.78836241"
                           z3="7.91871"
                           zFract="0.34982641"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.70726"
                           xFract="0.60775101"
                           y3="2.72189"
                           yFract="0.60687117"
                           z3="9.92427"
                           zFract="0.44979655"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35619"
                           xFract="0.94934789"
                           y3="4.25723"
                           yFract="0.94918977"
                           z3="8.83922"
                           zFract="0.38842918"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.07019"
                           xFract="0.13807468"
                           y3="0.61969"
                           yFract="0.13816576"
                           z3="5.35581"
                           zFract="0.24840125"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36425"
                           xFract="0.13822303"
                           y3="2.87096"
                           yFract="0.64010773"
                           z3="5.51499"
                           zFract="0.24841263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66692"
                           xFract="0.63998478"
                           y3="0.62071"
                           yFract="0.13839318"
                           z3="5.51478"
                           zFract="0.24840202"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94544"
                           xFract="0.63814724"
                           y3="2.86281"
                           yFract="0.63829061"
                           z3="5.7203"
                           zFract="0.25065847"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24601"
                           xFract="0.28988476"
                           y3="1.29958"
                           yFract="0.28975367"
                           z3="7.46145"
                           zFract="0.34315298"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52756"
                           xFract="0.28952151"
                           y3="3.53368"
                           yFract="0.78786744"
                           z3="7.7685"
                           zFract="0.35020114"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8217"
                           xFract="0.78789381"
                           y3="1.2991"
                           yFract="0.28964665"
                           z3="7.76823"
                           zFract="0.35018615"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11138"
                           xFract="0.78872693"
                           y3="3.53658"
                           yFract="0.78851402"
                           z3="7.91882"
                           zFract="0.34982818"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.70935"
                           xFract="0.60802068"
                           y3="2.7231"
                           yFract="0.60714095"
                           z3="9.92429"
                           zFract="0.44978945"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35748"
                           xFract="0.94950732"
                           y3="4.25804"
                           yFract="0.94937036"
                           z3="8.83933"
                           zFract="0.3884293"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06989"
                           xFract="0.13803556"
                           y3="0.61952"
                           yFract="0.13812785"
                           z3="5.35589"
                           zFract="0.24840617"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36397"
                           xFract="0.13816446"
                           y3="2.8710"
                           yFract="0.64011665"
                           z3="5.51497"
                           zFract="0.24841243"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66689"
                           xFract="0.64001341"
                           y3="0.6204"
                           yFract="0.13832406"
                           z3="5.51474"
                           zFract="0.24840074"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9454"
                           xFract="0.63814506"
                           y3="2.86276"
                           yFract="0.63827947"
                           z3="5.72045"
                           zFract="0.25066574"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24519"
                           xFract="0.28978621"
                           y3="1.29904"
                           yFract="0.28963328"
                           z3="7.46111"
                           zFract="0.34314022"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52703"
                           xFract="0.2894668"
                           y3="3.53325"
                           yFract="0.78777156"
                           z3="7.76869"
                           zFract="0.35021235"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.82108"
                           xFract="0.78782282"
                           y3="1.29866"
                           yFract="0.28954855"
                           z3="7.76839"
                           zFract="0.35019622"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.11061"
                           xFract="0.78863471"
                           y3="3.53607"
                           yFract="0.78840031"
                           z3="7.91879"
                           zFract="0.34982984"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.70758"
                           xFract="0.60779399"
                           y3="2.72206"
                           yFract="0.60690907"
                           z3="9.92421"
                           zFract="0.44979252"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35651"
                           xFract="0.94938199"
                           y3="4.25748"
                           yFract="0.94924551"
                           z3="8.83972"
                           zFract="0.38845142"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06898"
                           xFract="0.13791627"
                           y3="0.61901"
                           yFract="0.13801414"
                           z3="5.3561"
                           zFract="0.24841955"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36312"
                           xFract="0.13798791"
                           y3="2.87111"
                           yFract="0.64014118"
                           z3="5.51492"
                           zFract="0.24841234"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66682"
                           xFract="0.64010316"
                           y3="0.61947"
                           yFract="0.13811671"
                           z3="5.51461"
                           zFract="0.24839637"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94526"
                           xFract="0.63813354"
                           y3="2.86262"
                           yFract="0.63824825"
                           z3="5.72089"
                           zFract="0.25068712"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.24274"
                           xFract="0.28949247"
                           y3="1.29742"
                           yFract="0.28927208"
                           z3="7.4601"
                           zFract="0.34310237"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52544"
                           xFract="0.28930045"
                           y3="3.53198"
                           yFract="0.78748841"
                           z3="7.76924"
                           zFract="0.35024499"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81921"
                           xFract="0.78760789"
                           y3="1.29734"
                           yFract="0.28925425"
                           z3="7.76886"
                           zFract="0.35022598"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10831"
                           xFract="0.78835664"
                           y3="3.53457"
                           yFract="0.78806587"
                           z3="7.91871"
                           zFract="0.34983521"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.70227"
                           xFract="0.60711171"
                           y3="2.71896"
                           yFract="0.60621789"
                           z3="9.92398"
                           zFract="0.44980217"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.35359"
                           xFract="0.94900516"
                           y3="4.25579"
                           yFract="0.9488687"
                           z3="8.8409"
                           zFract="0.3885183"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06715"
                           xFract="0.13767577"
                           y3="0.61799"
                           yFract="0.13778673"
                           z3="5.35652"
                           zFract="0.24844634"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36141"
                           xFract="0.13763066"
                           y3="2.87135"
                           yFract="0.64019469"
                           z3="5.51483"
                           zFract="0.24841263"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66668"
                           xFract="0.64028156"
                           y3="0.61762"
                           yFract="0.13770423"
                           z3="5.51437"
                           zFract="0.24838854"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94499"
                           xFract="0.63811133"
                           y3="2.86235"
                           yFract="0.63818805"
                           z3="5.72179"
                           zFract="0.25073079"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23783"
                           xFract="0.28890307"
                           y3="1.29418"
                           yFract="0.28854969"
                           z3="7.45807"
                           zFract="0.34302624"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52227"
                           xFract="0.28897192"
                           y3="3.52942"
                           yFract="0.78691763"
                           z3="7.77034"
                           zFract="0.35031028"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81548"
                           xFract="0.78717887"
                           y3="1.29471"
                           yFract="0.28866786"
                           z3="7.76981"
                           zFract="0.35028593"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10371"
                           xFract="0.78780274"
                           y3="3.53155"
                           yFract="0.78739253"
                           z3="7.91853"
                           zFract="0.34984504"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.69164"
                           xFract="0.60574743"
                           y3="2.71274"
                           yFract="0.60483109"
                           z3="9.92351"
                           zFract="0.44982107"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34777"
                           xFract="0.94825427"
                           y3="4.25242"
                           yFract="0.94811733"
                           z3="8.84327"
                           zFract="0.38865247"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06647"
                           xFract="0.13760761"
                           y3="0.61742"
                           yFract="0.13765964"
                           z3="5.35656"
                           zFract="0.24845114"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.36094"
                           xFract="0.13767529"
                           y3="2.87013"
                           yFract="0.63992268"
                           z3="5.51496"
                           zFract="0.24842215"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66533"
                           xFract="0.64002723"
                           y3="0.61756"
                           yFract="0.13769085"
                           z3="5.51459"
                           zFract="0.24840291"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94398"
                           xFract="0.63798381"
                           y3="2.86174"
                           yFract="0.63805205"
                           z3="5.72154"
                           zFract="0.25072293"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23681"
                           xFract="0.28878362"
                           y3="1.29348"
                           yFract="0.28839362"
                           z3="7.45824"
                           zFract="0.34303836"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.52095"
                           xFract="0.2887456"
                           y3="3.52916"
                           yFract="0.78685966"
                           z3="7.76926"
                           zFract="0.3502636"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81469"
                           xFract="0.78715941"
                           y3="1.29351"
                           yFract="0.28840031"
                           z3="7.76879"
                           zFract="0.35024212"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.10271"
                           xFract="0.78767383"
                           y3="3.53097"
                           yFract="0.78726322"
                           z3="7.91923"
                           zFract="0.3498819"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.68814"
                           xFract="0.60526291"
                           y3="2.71101"
                           yFract="0.60444537"
                           z3="9.92353"
                           zFract="0.449835"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.34569"
                           xFract="0.9480043"
                           y3="4.25105"
                           yFract="0.94781188"
                           z3="8.84421"
                           zFract="0.38870508"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06441"
                           xFract="0.13739927"
                           y3="0.61571"
                           yFract="0.13727838"
                           z3="5.35667"
                           zFract="0.24846512"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35954"
                           xFract="0.13780779"
                           y3="2.8665"
                           yFract="0.63911333"
                           z3="5.51537"
                           zFract="0.24845158"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.66129"
                           xFract="0.63926617"
                           y3="0.61738"
                           yFract="0.13765072"
                           z3="5.51525"
                           zFract="0.24844599"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.94094"
                           xFract="0.63759934"
                           y3="2.85991"
                           yFract="0.63764403"
                           z3="5.72081"
                           zFract="0.25070034"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23374"
                           xFract="0.28842444"
                           y3="1.29137"
                           yFract="0.28792318"
                           z3="7.45876"
                           zFract="0.34307526"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51697"
                           xFract="0.28806278"
                           y3="3.52838"
                           yFract="0.78668575"
                           z3="7.76602"
                           zFract="0.35012362"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81233"
                           xFract="0.78710187"
                           y3="1.28992"
                           yFract="0.28759989"
                           z3="7.76573"
                           zFract="0.35011064"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09972"
                           xFract="0.78728902"
                           y3="3.52923"
                           yFract="0.78687527"
                           z3="7.92131"
                           zFract="0.3499915"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.67762"
                           xFract="0.60380439"
                           y3="2.70583"
                           yFract="0.60329044"
                           z3="9.92357"
                           zFract="0.4498759"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33945"
                           xFract="0.94725217"
                           y3="4.24696"
                           yFract="0.94689997"
                           z3="8.84703"
                           zFract="0.38886288"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06271"
                           xFract="0.13718944"
                           y3="0.61464"
                           yFract="0.13703981"
                           z3="5.35577"
                           zFract="0.24842938"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35748"
                           xFract="0.13751504"
                           y3="2.86555"
                           yFract="0.63890152"
                           z3="5.51511"
                           zFract="0.24844686"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65943"
                           xFract="0.63907651"
                           y3="0.61585"
                           yFract="0.13730959"
                           z3="5.5150"
                           zFract="0.24844212"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9400"
                           xFract="0.63751867"
                           y3="2.8590"
                           yFract="0.63744114"
                           z3="5.72003"
                           zFract="0.2506678"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23329"
                           xFract="0.28836632"
                           y3="1.29111"
                           yFract="0.28786521"
                           z3="7.46067"
                           zFract="0.34316705"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51529"
                           xFract="0.28781795"
                           y3="3.52766"
                           yFract="0.78652522"
                           z3="7.76517"
                           zFract="0.35008959"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.81106"
                           xFract="0.78697185"
                           y3="1.28888"
                           yFract="0.28736801"
                           z3="7.76486"
                           zFract="0.35007503"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09726"
                           xFract="0.78697891"
                           y3="3.52774"
                           yFract="0.78654306"
                           z3="7.92262"
                           zFract="0.35006286"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.67357"
                           xFract="0.60324798"
                           y3="2.70379"
                           yFract="0.6028356"
                           z3="9.92185"
                           zFract="0.44980989"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33787"
                           xFract="0.94707887"
                           y3="4.24577"
                           yFract="0.94663465"
                           z3="8.84727"
                           zFract="0.38888074"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05875"
                           xFract="0.13669707"
                           y3="0.61218"
                           yFract="0.13649133"
                           z3="5.35367"
                           zFract="0.2483459"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35269"
                           xFract="0.13683555"
                           y3="2.86333"
                           yFract="0.63840655"
                           z3="5.5145"
                           zFract="0.24843562"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65513"
                           xFract="0.63864057"
                           y3="0.61229"
                           yFract="0.13651586"
                           z3="5.51443"
                           zFract="0.2484336"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93782"
                           xFract="0.63733045"
                           y3="2.8569"
                           yFract="0.63697292"
                           z3="5.71823"
                           zFract="0.25059273"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23224"
                           xFract="0.28823107"
                           y3="1.2905"
                           yFract="0.2877292"
                           z3="7.46511"
                           zFract="0.34338045"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51139"
                           xFract="0.28725166"
                           y3="3.52597"
                           yFract="0.78614842"
                           z3="7.7632"
                           zFract="0.35001078"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80812"
                           xFract="0.78667334"
                           y3="1.28645"
                           yFract="0.28682622"
                           z3="7.76283"
                           zFract="0.34999185"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09153"
                           xFract="0.78625541"
                           y3="3.52428"
                           yFract="0.78577162"
                           z3="7.92566"
                           zFract="0.3502285"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.66414"
                           xFract="0.60195021"
                           y3="2.69906"
                           yFract="0.601781"
                           z3="9.91785"
                           zFract="0.44965641"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33419"
                           xFract="0.94667395"
                           y3="4.24301"
                           yFract="0.94601928"
                           z3="8.84782"
                           zFract="0.3889219"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.0609"
                           xFract="0.13696391"
                           y3="0.61352"
                           yFract="0.1367901"
                           z3="5.35481"
                           zFract="0.24839121"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35529"
                           xFract="0.13720493"
                           y3="2.86453"
                           yFract="0.6386741"
                           z3="5.51483"
                           zFract="0.24844168"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65747"
                           xFract="0.63887861"
                           y3="0.61422"
                           yFract="0.13694617"
                           z3="5.51474"
                           zFract="0.24843824"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.9390"
                           xFract="0.63743196"
                           y3="2.85804"
                           yFract="0.6372271"
                           z3="5.71921"
                           zFract="0.25063362"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23281"
                           xFract="0.28830461"
                           y3="1.29083"
                           yFract="0.28780278"
                           z3="7.4627"
                           zFract="0.34326462"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51351"
                           xFract="0.28755934"
                           y3="3.52689"
                           yFract="0.78635354"
                           z3="7.76427"
                           zFract="0.35005358"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80971"
                           xFract="0.78683524"
                           y3="1.28776"
                           yFract="0.28711829"
                           z3="7.76393"
                           zFract="0.35003694"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09464"
                           xFract="0.78664787"
                           y3="3.52616"
                           yFract="0.78619078"
                           z3="7.92401"
                           zFract="0.35013859"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.66925"
                           xFract="0.60265269"
                           y3="2.70163"
                           yFract="0.60235401"
                           z3="9.92002"
                           zFract="0.44973968"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33618"
                           xFract="0.94689209"
                           y3="4.24451"
                           yFract="0.94635372"
                           z3="8.84752"
                           zFract="0.38889951"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.06005"
                           xFract="0.13685955"
                           y3="0.61298"
                           yFract="0.1366697"
                           z3="5.35562"
                           zFract="0.24843276"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35347"
                           xFract="0.1369086"
                           y3="2.86403"
                           yFract="0.63856262"
                           z3="5.51519"
                           zFract="0.24846474"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65628"
                           xFract="0.63880071"
                           y3="0.61285"
                           yFract="0.13664071"
                           z3="5.51513"
                           zFract="0.24846235"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93756"
                           xFract="0.63728018"
                           y3="2.8569"
                           yFract="0.63697292"
                           z3="5.71901"
                           zFract="0.25063025"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23215"
                           xFract="0.28821589"
                           y3="1.29048"
                           yFract="0.28772474"
                           z3="7.46288"
                           zFract="0.3432756"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51224"
                           xFract="0.2873116"
                           y3="3.52691"
                           yFract="0.786358"
                           z3="7.76375"
                           zFract="0.35003269"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.8091"
                           xFract="0.78684392"
                           y3="1.28662"
                           yFract="0.28686412"
                           z3="7.76361"
                           zFract="0.35002552"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09366"
                           xFract="0.7865206"
                           y3="3.5256"
                           yFract="0.78606592"
                           z3="7.92354"
                           zFract="0.3501202"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.66764"
                           xFract="0.60238475"
                           y3="2.70124"
                           yFract="0.60226705"
                           z3="9.91861"
                           zFract="0.4496785"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33629"
                           xFract="0.94690225"
                           y3="4.24461"
                           yFract="0.94637602"
                           z3="8.84601"
                           zFract="0.38882783"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05941"
                           xFract="0.13678025"
                           y3="0.61258"
                           yFract="0.13658052"
                           z3="5.35624"
                           zFract="0.24846451"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.3521"
                           xFract="0.13668595"
                           y3="2.86365"
                           yFract="0.6384779"
                           z3="5.51546"
                           zFract="0.24848206"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65538"
                           xFract="0.63874222"
                           y3="0.61181"
                           yFract="0.13640884"
                           z3="5.51542"
                           zFract="0.24848036"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93647"
                           xFract="0.63716385"
                           y3="2.85605"
                           yFract="0.63678341"
                           z3="5.71885"
                           zFract="0.25062727"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23165"
                           xFract="0.28814921"
                           y3="1.29021"
                           yFract="0.28766454"
                           z3="7.46302"
                           zFract="0.34328409"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51128"
                           xFract="0.28712489"
                           y3="3.52692"
                           yFract="0.78636023"
                           z3="7.76335"
                           zFract="0.35001659"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80863"
                           xFract="0.78684857"
                           y3="1.28576"
                           yFract="0.28667237"
                           z3="7.76337"
                           zFract="0.350017"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09292"
                           xFract="0.78642418"
                           y3="3.52518"
                           yFract="0.78597228"
                           z3="7.92318"
                           zFract="0.35010606"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.66643"
                           xFract="0.60218303"
                           y3="2.70095"
                           yFract="0.60220239"
                           z3="9.91754"
                           zFract="0.44963202"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33637"
                           xFract="0.94690883"
                           y3="4.24469"
                           yFract="0.94639385"
                           z3="8.84488"
                           zFract="0.38877419"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                     <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                     <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
                  </crystal>
                  <atomArray>
                     <atom elementType="Cu"
                           id="a1"
                           x3="2.61043"
                           xFract="0.33686918"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.27381"
                           zFract="0.05000384"/>
                     <atom elementType="Cu"
                           id="a2"
                           x3="3.89871"
                           xFract="0.33686744"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.43209"
                           zFract="0.05000401"/>
                     <atom elementType="Cu"
                           id="a3"
                           x3="5.19669"
                           xFract="0.83686841"
                           y3="1.51089"
                           yFract="0.33686724"
                           z3="1.43209"
                           zFract="0.05000399"/>
                     <atom elementType="Cu"
                           id="a4"
                           x3="6.48498"
                           xFract="0.8368686"
                           y3="3.75345"
                           yFract="0.83686724"
                           z3="1.59037"
                           zFract="0.05000413"/>
                     <atom elementType="Cu"
                           id="a5"
                           x3="3.77278"
                           xFract="0.48686589"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.48969"
                           zFract="0.1500041"/>
                     <atom elementType="Cu"
                           id="a6"
                           x3="5.06107"
                           xFract="0.48686608"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.64797"
                           zFract="0.15000424"/>
                     <atom elementType="Cu"
                           id="a7"
                           x3="6.35905"
                           xFract="0.98686705"
                           y3="2.18366"
                           yFract="0.48686769"
                           z3="3.64797"
                           zFract="0.15000422"/>
                     <atom elementType="Cu"
                           id="a8"
                           x3="7.64734"
                           xFract="0.98686724"
                           y3="4.42622"
                           yFract="0.98686769"
                           z3="3.80624"
                           zFract="0.15000389"/>
                     <atom elementType="Cu"
                           id="a9"
                           x3="1.05856"
                           xFract="0.13670143"
                           y3="0.61181"
                           yFract="0.13640884"
                           z3="5.35671"
                           zFract="0.2484904"/>
                     <atom elementType="Cu"
                           id="a10"
                           x3="2.35102"
                           xFract="0.13655045"
                           y3="2.86299"
                           yFract="0.63833075"
                           z3="5.51535"
                           zFract="0.24848109"/>
                     <atom elementType="Cu"
                           id="a11"
                           x3="3.65434"
                           xFract="0.63862889"
                           y3="0.61102"
                           yFract="0.1362327"
                           z3="5.51533"
                           zFract="0.24848044"/>
                     <atom elementType="Cu"
                           id="a12"
                           x3="4.93401"
                           xFract="0.63684264"
                           y3="2.85466"
                           yFract="0.63647349"
                           z3="5.71873"
                           zFract="0.25063104"/>
                     <atom elementType="Cu"
                           id="a13"
                           x3="2.23082"
                           xFract="0.28803873"
                           y3="1.28976"
                           yFract="0.28756421"
                           z3="7.46263"
                           zFract="0.34326885"/>
                     <atom elementType="Cu"
                           id="a14"
                           x3="3.51162"
                           xFract="0.28728613"
                           y3="3.52606"
                           yFract="0.78616849"
                           z3="7.76238"
                           zFract="0.34997131"/>
                     <atom elementType="Cu"
                           id="a15"
                           x3="4.80783"
                           xFract="0.78661061"
                           y3="1.28651"
                           yFract="0.28683959"
                           z3="7.76274"
                           zFract="0.34998835"/>
                     <atom elementType="Cu"
                           id="a16"
                           x3="6.09181"
                           xFract="0.78626401"
                           y3="3.52469"
                           yFract="0.78586303"
                           z3="7.92176"
                           zFract="0.35004313"/>
                     <atom elementType="Br"
                           id="a17"
                           x3="4.66582"
                           xFract="0.60207731"
                           y3="2.70084"
                           yFract="0.60217787"
                           z3="9.91691"
                           zFract="0.44960426"/>
                     <atom elementType="H"
                           id="a18"
                           x3="7.33605"
                           xFract="0.94684363"
                           y3="4.24472"
                           yFract="0.94640054"
                           z3="8.84357"
                           zFract="0.38871329"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a8" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a7" order="S"/>
                     <bond atomRefs2="a5 a10" order="S"/>
                     <bond atomRefs2="a5 a11" order="S"/>
                     <bond atomRefs2="a5 a12" order="S"/>
                     <bond atomRefs2="a5 a7" order="S"/>
                     <bond atomRefs2="a5 a6" order="S"/>
                     <bond atomRefs2="a6 a8" order="S"/>
                     <bond atomRefs2="a6 a12" order="S"/>
                     <bond atomRefs2="a6 a7" order="S"/>
                     <bond atomRefs2="a7 a12" order="S"/>
                     <bond atomRefs2="a7 a8" order="S"/>
                     <bond atomRefs2="a9 a11" order="S"/>
                     <bond atomRefs2="a9 a13" order="S"/>
                     <bond atomRefs2="a9 a10" order="S"/>
                     <bond atomRefs2="a10 a14" order="S"/>
                     <bond atomRefs2="a10 a11" order="S"/>
                     <bond atomRefs2="a10 a13" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a15" order="S"/>
                     <bond atomRefs2="a11 a13" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a15" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a12 a14" order="S"/>
                     <bond atomRefs2="a13 a15" order="S"/>
                     <bond atomRefs2="a13 a14" order="S"/>
                     <bond atomRefs2="a14 a15" order="S"/>
                     <bond atomRefs2="a14 a17" order="S"/>
                     <bond atomRefs2="a14 a16" order="S"/>
                     <bond atomRefs2="a15 a16" order="S"/>
                     <bond atomRefs2="a15 a17" order="S"/>
                     <bond atomRefs2="a16 a18" order="S"/>
                     <bond atomRefs2="a16 a17" order="S"/>
                  </bondArray>
                  <formula concise="HBrCu16">
                     <atomArray count="1 1 16" elementType="H Br Cu"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">1096.6400000000003</scalar>
                  </property>
               </molecule>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="v:magnetization">
                  <module cmlx:templateRef="magnetization">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="18">0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffp" size="18">-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coeffd" size="18">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <array dataType="xsd:double" dictRef="v:coefftotal" size="18">0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000</array>
                     <list cmlx:templateRef="totals">
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffs">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffp">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:totalcoeffd">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="v:coefftotalsum">0.000</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-26.49777021</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-26.50955746</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-26.50169930</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-1.4065</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.4554080E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.182205355415781</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.1822062907028315</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">21.209092</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">86.5</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">60.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="2.61043"
                        xFract="0.33686918"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.27381"
                        zFract="0.05000384"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.89871"
                        xFract="0.33686744"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.43209"
                        zFract="0.05000401"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="5.19669"
                        xFract="0.83686841"
                        y3="1.51089"
                        yFract="0.33686724"
                        z3="1.43209"
                        zFract="0.05000399"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="6.48498"
                        xFract="0.8368686"
                        y3="3.75345"
                        yFract="0.83686724"
                        z3="1.59037"
                        zFract="0.05000413"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="3.77278"
                        xFract="0.48686589"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.48969"
                        zFract="0.1500041"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="5.06107"
                        xFract="0.48686608"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.64797"
                        zFract="0.15000424"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.35905"
                        xFract="0.98686705"
                        y3="2.18366"
                        yFract="0.48686769"
                        z3="3.64797"
                        zFract="0.15000422"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="7.64734"
                        xFract="0.98686724"
                        y3="4.42622"
                        yFract="0.98686769"
                        z3="3.80624"
                        zFract="0.15000389"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.05856"
                        xFract="0.13670143"
                        y3="0.61181"
                        yFract="0.13640884"
                        z3="5.35671"
                        zFract="0.2484904"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="2.35102"
                        xFract="0.13655045"
                        y3="2.86299"
                        yFract="0.63833075"
                        z3="5.51535"
                        zFract="0.24848109"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="3.65434"
                        xFract="0.63862889"
                        y3="0.61102"
                        yFract="0.1362327"
                        z3="5.51533"
                        zFract="0.24848044"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="4.93401"
                        xFract="0.63684264"
                        y3="2.85466"
                        yFract="0.63647349"
                        z3="5.71873"
                        zFract="0.25063104"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="2.23082"
                        xFract="0.28803873"
                        y3="1.28976"
                        yFract="0.28756421"
                        z3="7.46263"
                        zFract="0.34326885"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="3.51162"
                        xFract="0.28728613"
                        y3="3.52606"
                        yFract="0.78616849"
                        z3="7.76238"
                        zFract="0.34997131"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="4.80783"
                        xFract="0.78661061"
                        y3="1.28651"
                        yFract="0.28683959"
                        z3="7.76274"
                        zFract="0.34998835"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="6.09181"
                        xFract="0.78626401"
                        y3="3.52469"
                        yFract="0.78586303"
                        z3="7.92176"
                        zFract="0.35004313"/>
                  <atom elementType="Br"
                        id="a17"
                        x3="4.66582"
                        xFract="0.60207731"
                        y3="2.70084"
                        yFract="0.60217787"
                        z3="9.91691"
                        zFract="0.44960426"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.33605"
                        xFract="0.94684363"
                        y3="4.24472"
                        yFract="0.94640054"
                        z3="8.84357"
                        zFract="0.38871329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
               </bondArray>
               <formula concise="HBrCu16">
                  <atomArray count="1 1 16" elementType="H Br Cu"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">1096.6400000000003</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
