<?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 May 01 2024 18:10:19) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">LinuxIFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2025-04-08T14:22:14.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.21317613"
                        xFract="0.13568421"
                        y3="0.70217637"
                        yFract="0.13568421"
                        z3="6.25856109"
                        zFract="0.25169611"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.72505671"
                        xFract="0.14051182"
                        y3="3.28379389"
                        yFract="0.63453998"
                        z3="6.34102092"
                        zFract="0.24754804"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20481629"
                        xFract="0.63453998"
                        y3="0.72715963"
                        yFract="0.14051182"
                        z3="6.34102092"
                        zFract="0.24754804"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.67126453"
                        xFract="0.63428634"
                        y3="3.28248128"
                        yFract="0.63428634"
                        z3="6.52421285"
                        zFract="0.24766791"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.46854718"
                        xFract="0.27608759"
                        y3="1.42877481"
                        yFract="0.27608759"
                        z3="8.78022755"
                        zFract="0.35054895"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.04559411"
                        xFract="0.27664648"
                        y3="4.1681772"
                        yFract="0.80543273"
                        z3="8.98269691"
                        zFract="0.35091353"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.62946439"
                        xFract="0.80543273"
                        y3="1.43166711"
                        yFract="0.27664648"
                        z3="8.98269691"
                        zFract="0.35091353"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.0433238"
                        xFract="0.78774038"
                        y3="4.07661791"
                        yFract="0.78774038"
                        z3="8.92543651"
                        zFract="0.34120947"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.96742395"
                        xFract="0.44372517"
                        y3="2.29631237"
                        yFract="0.44372517"
                        z3="10.07311545"
                        zFract="0.3983767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" 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"/>
               </bondArray>
               <formula concise="Au16O">
                  <atomArray count="16 1" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3167.4642000000013</scalar>
               </property>
            </molecule>
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                        id="a1"
                        x3="3.00798082"
                        xFract="0.336419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.46948831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445082"
                        xFract="0.336419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.99209782"
                        xFract="0.836419"
                        y3="1.74099457"
                        yFract="0.336419"
                        z3="1.65211331"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47856782"
                        xFract="0.836419"
                        y3="4.32853357"
                        yFract="0.836419"
                        z3="1.83473831"
                        zFract="0.050006"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34915692"
                        xFract="0.486419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.02623811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83562692"
                        xFract="0.486419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327392"
                        xFract="0.986419"
                        y3="2.51725627"
                        yFract="0.486419"
                        z3="4.20886311"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974392"
                        xFract="0.986419"
                        y3="5.10479527"
                        yFract="0.986419"
                        z3="4.39148811"
                        zFract="0.150006"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.21317612"
                        xFract="0.13568421"
                        y3="0.70217636"
                        yFract="0.13568421"
                        z3="6.25856097"
                        zFract="0.25169611"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.72505669"
                        xFract="0.14051182"
                        y3="3.28379389"
                        yFract="0.63453998"
                        z3="6.34102092"
                        zFract="0.24754804"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20481628"
                        xFract="0.63453998"
                        y3="0.72715961"
                        yFract="0.14051182"
                        z3="6.34102092"
                        zFract="0.24754804"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.67126455"
                        xFract="0.63428634"
                        y3="3.28248129"
                        yFract="0.63428634"
                        z3="6.52421273"
                        zFract="0.2476679"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.46854716"
                        xFract="0.27608759"
                        y3="1.4287748"
                        yFract="0.27608759"
                        z3="8.78022762"
                        zFract="0.35054895"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.04559408"
                        xFract="0.27664648"
                        y3="4.16817719"
                        yFract="0.80543273"
                        z3="8.98269686"
                        zFract="0.35091353"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.62946436"
                        xFract="0.80543273"
                        y3="1.43166709"
                        yFract="0.27664648"
                        z3="8.98269686"
                        zFract="0.35091353"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.04332377"
                        xFract="0.78774038"
                        y3="4.07661789"
                        yFract="0.78774038"
                        z3="8.92543641"
                        zFract="0.34120947"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.96742391"
                        xFract="0.44372516"
                        y3="2.29631234"
                        yFract="0.44372516"
                        z3="10.07311547"
                        zFract="0.3983767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" 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"/>
               </bondArray>
               <formula concise="Au16O">
                  <atomArray count="16 1" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3167.4642000000013</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">180.9080</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="2">PAW_PBE Au 06Sep2000|PAW_PBE O 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">Au O</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">196.966 16.000</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">11.000 6.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">16 1</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
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               </module>
            </module>
            <module dictRef="cc:userDefinedModule" id="positions">
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                  <crystal>
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                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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>
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                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
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                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
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                     <atom elementType="Au"
                           id="a3"
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                           y3="1.74099"
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                           z3="1.65211"
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                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
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                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21318"
                           xFract="0.13568451"
                           y3="0.70218"
                           yFract="0.13568491"
                           z3="6.25856"
                           zFract="0.25169605"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72506"
                           xFract="0.14051275"
                           y3="3.28379"
                           yFract="0.63453923"
                           z3="6.34102"
                           zFract="0.247548"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20482"
                           xFract="0.63454057"
                           y3="0.72716"
                           yFract="0.14051189"
                           z3="6.34102"
                           zFract="0.24754799"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67126"
                           xFract="0.6342857"
                           y3="3.28248"
                           yFract="0.63428609"
                           z3="6.52421"
                           zFract="0.24766781"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46855"
                           xFract="0.27608853"
                           y3="1.42877"
                           yFract="0.27608666"
                           z3="8.78023"
                           zFract="0.35054905"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04559"
                           xFract="0.27664552"
                           y3="4.16818"
                           yFract="0.80543327"
                           z3="8.9827"
                           zFract="0.35091366"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.62946"
                           xFract="0.80543172"
                           y3="1.43167"
                           yFract="0.27664704"
                           z3="8.9827"
                           zFract="0.35091366"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04332"
                           xFract="0.78773954"
                           y3="4.07662"
                           yFract="0.78774078"
                           z3="8.92544"
                           zFract="0.34120962"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96742"
                           xFract="0.44372474"
                           y3="2.29631"
                           yFract="0.44372471"
                           z3="10.07312"
                           zFract="0.3983769"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.3">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21316"
                           xFract="0.13568212"
                           y3="0.70217"
                           yFract="0.13568298"
                           z3="6.25873"
                           zFract="0.25170306"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72468"
                           xFract="0.14043367"
                           y3="3.28395"
                           yFract="0.63457015"
                           z3="6.34141"
                           zFract="0.24756466"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20476"
                           xFract="0.63456998"
                           y3="0.72675"
                           yFract="0.14043267"
                           z3="6.34141"
                           zFract="0.24756467"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67159"
                           xFract="0.63432271"
                           y3="3.28267"
                           yFract="0.63432281"
                           z3="6.52461"
                           zFract="0.24768305"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47011"
                           xFract="0.27626232"
                           y3="1.42968"
                           yFract="0.2762625"
                           z3="8.78148"
                           zFract="0.35059491"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04552"
                           xFract="0.27682919"
                           y3="4.16615"
                           yFract="0.80504101"
                           z3="8.98369"
                           zFract="0.35095723"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.62767"
                           xFract="0.80504132"
                           y3="1.43261"
                           yFract="0.27682868"
                           z3="8.98369"
                           zFract="0.35095723"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04333"
                           xFract="0.78774122"
                           y3="4.07662"
                           yFract="0.78774078"
                           z3="8.9257"
                           zFract="0.34122022"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96779"
                           xFract="0.44376652"
                           y3="2.29652"
                           yFract="0.44376529"
                           z3="10.06744"
                           zFract="0.39814357"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.4">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2131"
                           xFract="0.13567592"
                           y3="0.70213"
                           yFract="0.13567525"
                           z3="6.25923"
                           zFract="0.2517237"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72353"
                           xFract="0.14019671"
                           y3="3.28441"
                           yFract="0.63465903"
                           z3="6.34259"
                           zFract="0.24761508"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20459"
                           xFract="0.63465892"
                           y3="0.72553"
                           yFract="0.14019692"
                           z3="6.34259"
                           zFract="0.24761508"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67257"
                           xFract="0.63443205"
                           y3="3.28324"
                           yFract="0.63443295"
                           z3="6.52582"
                           zFract="0.24772922"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47478"
                           xFract="0.27678394"
                           y3="1.43239"
                           yFract="0.27678617"
                           z3="8.78523"
                           zFract="0.35073255"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04528"
                           xFract="0.27737228"
                           y3="4.16009"
                           yFract="0.80387001"
                           z3="8.98668"
                           zFract="0.35108878"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.62229"
                           xFract="0.80386844"
                           y3="1.43543"
                           yFract="0.2773736"
                           z3="8.98668"
                           zFract="0.35108879"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04334"
                           xFract="0.78774193"
                           y3="4.07663"
                           yFract="0.78774272"
                           z3="8.92648"
                           zFract="0.34125205"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96888"
                           xFract="0.44388755"
                           y3="2.29716"
                           yFract="0.44388896"
                           z3="10.0504"
                           zFract="0.3974436"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.5">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2130"
                           xFract="0.13566494"
                           y3="0.70207"
                           yFract="0.13566366"
                           z3="6.26024"
                           zFract="0.25176531"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72124"
                           xFract="0.13972253"
                           y3="3.28535"
                           yFract="0.63484067"
                           z3="6.34495"
                           zFract="0.24771589"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20426"
                           xFract="0.63483946"
                           y3="0.72308"
                           yFract="0.1397235"
                           z3="6.34495"
                           zFract="0.24771589"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67452"
                           xFract="0.63465001"
                           y3="3.28437"
                           yFract="0.6346513"
                           z3="6.52822"
                           zFract="0.24782078"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48414"
                           xFract="0.27783151"
                           y3="1.4378"
                           yFract="0.27783156"
                           z3="8.79274"
                           zFract="0.35100819"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04481"
                           xFract="0.27846207"
                           y3="4.14795"
                           yFract="0.80152415"
                           z3="8.99265"
                           zFract="0.35135149"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.61153"
                           xFract="0.80152364"
                           y3="1.44106"
                           yFract="0.2784615"
                           z3="8.99265"
                           zFract="0.3513515"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04336"
                           xFract="0.78774432"
                           y3="4.07664"
                           yFract="0.78774465"
                           z3="8.92804"
                           zFract="0.34131573"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97107"
                           xFract="0.44413321"
                           y3="2.29842"
                           yFract="0.44413244"
                           z3="10.01632"
                           zFract="0.39604367"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.6">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21308"
                           xFract="0.13567353"
                           y3="0.70212"
                           yFract="0.13567332"
                           z3="6.25948"
                           zFract="0.25173398"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72298"
                           xFract="0.14008242"
                           y3="3.28464"
                           yFract="0.63470348"
                           z3="6.34316"
                           zFract="0.24763942"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20451"
                           xFract="0.63470231"
                           y3="0.72494"
                           yFract="0.14008291"
                           z3="6.34316"
                           zFract="0.24763943"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67303"
                           xFract="0.63448313"
                           y3="3.28351"
                           yFract="0.63448512"
                           z3="6.52639"
                           zFract="0.24775097"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47703"
                           xFract="0.27703677"
                           y3="1.43368"
                           yFract="0.27703544"
                           z3="8.78703"
                           zFract="0.35079861"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04517"
                           xFract="0.27763395"
                           y3="4.15718"
                           yFract="0.8033077"
                           z3="8.98811"
                           zFract="0.35115171"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.61971"
                           xFract="0.8033062"
                           y3="1.43678"
                           yFract="0.27763446"
                           z3="8.98811"
                           zFract="0.35115172"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04334"
                           xFract="0.78774193"
                           y3="4.07663"
                           yFract="0.78774272"
                           z3="8.92685"
                           zFract="0.34126717"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.96941"
                           xFract="0.44394747"
                           y3="2.29746"
                           yFract="0.44394693"
                           z3="10.04224"
                           zFract="0.39710839"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.7">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2129"
                           xFract="0.13565299"
                           y3="0.70202"
                           yFract="0.13565399"
                           z3="6.2607"
                           zFract="0.25178443"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72245"
                           xFract="0.13997436"
                           y3="3.28484"
                           yFract="0.63474212"
                           z3="6.34368"
                           zFract="0.2476617"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20443"
                           xFract="0.63474281"
                           y3="0.72438"
                           yFract="0.1399747"
                           z3="6.34368"
                           zFract="0.24766169"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67355"
                           xFract="0.63454138"
                           y3="3.28381"
                           yFract="0.63454309"
                           z3="6.52695"
                           zFract="0.24777212"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.4752"
                           xFract="0.27683121"
                           y3="1.43263"
                           yFract="0.27683254"
                           z3="8.7868"
                           zFract="0.35079531"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04499"
                           xFract="0.2774161"
                           y3="4.15913"
                           yFract="0.8036845"
                           z3="8.98798"
                           zFract="0.35114402"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.62132"
                           xFract="0.80368473"
                           y3="1.43565"
                           yFract="0.27741611"
                           z3="8.98798"
                           zFract="0.35114402"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04323"
                           xFract="0.78773024"
                           y3="4.07656"
                           yFract="0.78772919"
                           z3="8.9275"
                           zFract="0.34129411"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97044"
                           xFract="0.4440623"
                           y3="2.29806"
                           yFract="0.44406287"
                           z3="10.03705"
                           zFract="0.39689287"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.8">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21239"
                           xFract="0.13559642"
                           y3="0.70172"
                           yFract="0.13559602"
                           z3="6.26437"
                           zFract="0.25193611"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72086"
                           xFract="0.13964827"
                           y3="3.28546"
                           yFract="0.63486193"
                           z3="6.34527"
                           zFract="0.24772976"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20417"
                           xFract="0.63486192"
                           y3="0.72269"
                           yFract="0.13964814"
                           z3="6.34527"
                           zFract="0.24772976"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67511"
                           xFract="0.63471614"
                           y3="3.28471"
                           yFract="0.634717"
                           z3="6.5286"
                           zFract="0.24783434"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46974"
                           xFract="0.2762215"
                           y3="1.42946"
                           yFract="0.27621999"
                           z3="8.7861"
                           zFract="0.35078494"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04446"
                           xFract="0.27676228"
                           y3="4.1650"
                           yFract="0.80481879"
                           z3="8.98759"
                           zFract="0.35112091"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.62614"
                           xFract="0.80481865"
                           y3="1.43226"
                           yFract="0.27676105"
                           z3="8.98759"
                           zFract="0.35112093"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04288"
                           xFract="0.78769084"
                           y3="4.07636"
                           yFract="0.78769054"
                           z3="8.92945"
                           zFract="0.34137496"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97354"
                           xFract="0.44440942"
                           y3="2.29985"
                           yFract="0.44440876"
                           z3="10.02149"
                           zFract="0.39624669"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.9">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21135"
                           xFract="0.13547992"
                           y3="0.70112"
                           yFract="0.13548008"
                           z3="6.27172"
                           zFract="0.25223992"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71768"
                           xFract="0.13899802"
                           y3="3.28668"
                           yFract="0.63509767"
                           z3="6.34845"
                           zFract="0.24786589"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20365"
                           xFract="0.63509917"
                           y3="0.71932"
                           yFract="0.13899694"
                           z3="6.34845"
                           zFract="0.24786588"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67823"
                           xFract="0.63506565"
                           y3="3.28651"
                           yFract="0.63506482"
                           z3="6.53192"
                           zFract="0.2479596"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.4588"
                           xFract="0.27499775"
                           y3="1.42313"
                           yFract="0.27499682"
                           z3="8.78471"
                           zFract="0.35076466"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04339"
                           xFract="0.27545392"
                           y3="4.17673"
                           yFract="0.80708542"
                           z3="8.98682"
                           zFract="0.35107515"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.63578"
                           xFract="0.80708551"
                           y3="1.42549"
                           yFract="0.27545285"
                           z3="8.98682"
                           zFract="0.35107516"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04219"
                           xFract="0.78761373"
                           y3="4.07596"
                           yFract="0.78761325"
                           z3="8.93334"
                           zFract="0.34153622"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97973"
                           xFract="0.44510102"
                           y3="2.30344"
                           yFract="0.44510247"
                           z3="9.99038"
                           zFract="0.39495475"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.10">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21152"
                           xFract="0.13549877"
                           y3="0.70122"
                           yFract="0.13549941"
                           z3="6.27045"
                           zFract="0.25218746"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71823"
                           xFract="0.13911039"
                           y3="3.28647"
                           yFract="0.63505709"
                           z3="6.34791"
                           zFract="0.24784275"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20374"
                           xFract="0.63505842"
                           y3="0.7199"
                           yFract="0.13910901"
                           z3="6.34791"
                           zFract="0.24784275"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.6777"
                           xFract="0.63500668"
                           y3="3.2862"
                           yFract="0.63500492"
                           z3="6.53135"
                           zFract="0.24793808"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46068"
                           xFract="0.27520784"
                           y3="1.42422"
                           yFract="0.27520745"
                           z3="8.78495"
                           zFract="0.35076819"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04357"
                           xFract="0.27567852"
                           y3="4.17471"
                           yFract="0.80669509"
                           z3="8.98695"
                           zFract="0.35108293"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.63412"
                           xFract="0.80669475"
                           y3="1.42666"
                           yFract="0.27567894"
                           z3="8.98695"
                           zFract="0.35108293"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04231"
                           xFract="0.7876271"
                           y3="4.07603"
                           yFract="0.78762678"
                           z3="8.93267"
                           zFract="0.34150844"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.97867"
                           xFract="0.44498309"
                           y3="2.30282"
                           yFract="0.44498266"
                           z3="9.99574"
                           zFract="0.39517733"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.11">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21115"
                           xFract="0.13545699"
                           y3="0.70101"
                           yFract="0.13545883"
                           z3="6.26669"
                           zFract="0.25203504"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71877"
                           xFract="0.13925862"
                           y3="3.28587"
                           yFract="0.63494115"
                           z3="6.34782"
                           zFract="0.24783859"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20349"
                           xFract="0.63494145"
                           y3="0.72068"
                           yFract="0.13925974"
                           z3="6.34782"
                           zFract="0.24783857"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67704"
                           xFract="0.63493267"
                           y3="3.28582"
                           yFract="0.63493149"
                           z3="6.53089"
                           zFract="0.24792149"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46136"
                           xFract="0.27528423"
                           y3="1.42461"
                           yFract="0.27528281"
                           z3="8.78543"
                           zFract="0.35078554"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04339"
                           xFract="0.27559542"
                           y3="4.17526"
                           yFract="0.80680137"
                           z3="8.9859"
                           zFract="0.35103968"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.6345"
                           xFract="0.80679981"
                           y3="1.42623"
                           yFract="0.27559585"
                           z3="8.9859"
                           zFract="0.3510397"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04206"
                           xFract="0.78759869"
                           y3="4.07589"
                           yFract="0.78759972"
                           z3="8.93448"
                           zFract="0.34158323"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98023"
                           xFract="0.44515785"
                           y3="2.30372"
                           yFract="0.44515658"
                           z3="9.99013"
                           zFract="0.39494288"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.12">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21048"
                           xFract="0.13538227"
                           y3="0.70062"
                           yFract="0.13538347"
                           z3="6.25991"
                           zFract="0.25176023"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71975"
                           xFract="0.13952774"
                           y3="3.28478"
                           yFract="0.63473053"
                           z3="6.34768"
                           zFract="0.247832"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20303"
                           xFract="0.63473058"
                           y3="0.72207"
                           yFract="0.13952833"
                           z3="6.34768"
                           zFract="0.24783199"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67586"
                           xFract="0.63480041"
                           y3="3.28514"
                           yFract="0.63480009"
                           z3="6.53005"
                           zFract="0.2478911"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46256"
                           xFract="0.27541792"
                           y3="1.42531"
                           yFract="0.27541807"
                           z3="8.78628"
                           zFract="0.35081626"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04305"
                           xFract="0.27544508"
                           y3="4.17623"
                           yFract="0.8069888"
                           z3="8.9840"
                           zFract="0.35096149"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.63519"
                           xFract="0.80699051"
                           y3="1.42545"
                           yFract="0.27544512"
                           z3="8.9840"
                           zFract="0.35096146"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04161"
                           xFract="0.78754832"
                           y3="4.07563"
                           yFract="0.78754948"
                           z3="8.93773"
                           zFract="0.34171754"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98304"
                           xFract="0.44547178"
                           y3="2.30535"
                           yFract="0.44547155"
                           z3="9.98006"
                           zFract="0.394522"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.13">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21048"
                           xFract="0.13538323"
                           y3="0.70061"
                           yFract="0.13538153"
                           z3="6.25566"
                           zFract="0.25158657"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71976"
                           xFract="0.1395814"
                           y3="3.28424"
                           yFract="0.63462618"
                           z3="6.3477"
                           zFract="0.24783357"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20257"
                           xFract="0.63462656"
                           y3="0.72235"
                           yFract="0.13958244"
                           z3="6.3477"
                           zFract="0.24783355"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67562"
                           xFract="0.63477368"
                           y3="3.2850"
                           yFract="0.63477304"
                           z3="6.5296"
                           zFract="0.24787351"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46201"
                           xFract="0.27535657"
                           y3="1.42499"
                           yFract="0.27535624"
                           z3="8.78534"
                           zFract="0.35077969"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04319"
                           xFract="0.27526544"
                           y3="4.17834"
                           yFract="0.80739653"
                           z3="8.98168"
                           zFract="0.35086328"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.63708"
                           xFract="0.8073967"
                           y3="1.42452"
                           yFract="0.27526542"
                           z3="8.98168"
                           zFract="0.35086328"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04125"
                           xFract="0.78750821"
                           y3="4.07542"
                           yFract="0.7875089"
                           z3="8.93881"
                           zFract="0.34176288"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98464"
                           xFract="0.44565035"
                           y3="2.30628"
                           yFract="0.44565125"
                           z3="9.97754"
                           zFract="0.39441368"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.14">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21046"
                           xFract="0.13537988"
                           y3="0.70061"
                           yFract="0.13538153"
                           z3="6.24692"
                           zFract="0.25122947"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71979"
                           xFract="0.13969423"
                           y3="3.28312"
                           yFract="0.63440976"
                           z3="6.34773"
                           zFract="0.24783634"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20161"
                           xFract="0.63440988"
                           y3="0.72293"
                           yFract="0.13969451"
                           z3="6.34773"
                           zFract="0.24783634"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67512"
                           xFract="0.63471781"
                           y3="3.28471"
                           yFract="0.634717"
                           z3="6.52867"
                           zFract="0.24783718"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46089"
                           xFract="0.27523147"
                           y3="1.42434"
                           yFract="0.27523063"
                           z3="8.78341"
                           zFract="0.35070456"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04348"
                           xFract="0.27489629"
                           y3="4.18268"
                           yFract="0.80823516"
                           z3="8.97692"
                           zFract="0.35066176"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64099"
                           xFract="0.80823568"
                           y3="1.42261"
                           yFract="0.27489634"
                           z3="8.97692"
                           zFract="0.35066175"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04049"
                           xFract="0.78742322"
                           y3="4.07498"
                           yFract="0.78742388"
                           z3="8.94104"
                           zFract="0.34185654"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98793"
                           xFract="0.44601872"
                           y3="2.30818"
                           yFract="0.4460184"
                           z3="9.97236"
                           zFract="0.39419103"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.15">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21046"
                           xFract="0.13538085"
                           y3="0.7006"
                           yFract="0.1353796"
                           z3="6.24511"
                           zFract="0.25115553"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71979"
                           xFract="0.13971637"
                           y3="3.28289"
                           yFract="0.63436532"
                           z3="6.34774"
                           zFract="0.24783708"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20141"
                           xFract="0.63436482"
                           y3="0.72305"
                           yFract="0.1397177"
                           z3="6.34774"
                           zFract="0.24783707"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67502"
                           xFract="0.63470587"
                           y3="3.28466"
                           yFract="0.63470734"
                           z3="6.52847"
                           zFract="0.24782933"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46066"
                           xFract="0.27520545"
                           y3="1.42421"
                           yFract="0.27520551"
                           z3="8.7830"
                           zFract="0.35068857"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04354"
                           xFract="0.27481971"
                           y3="4.18358"
                           yFract="0.80840907"
                           z3="8.97594"
                           zFract="0.35062026"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64179"
                           xFract="0.80840726"
                           y3="1.42222"
                           yFract="0.27482098"
                           z3="8.97594"
                           zFract="0.35062027"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04034"
                           xFract="0.78740675"
                           y3="4.07489"
                           yFract="0.78740649"
                           z3="8.9415"
                           zFract="0.34187584"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.98861"
                           xFract="0.44609415"
                           y3="2.30858"
                           yFract="0.44609569"
                           z3="9.97129"
                           zFract="0.39414502"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.16">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21133"
                           xFract="0.13547753"
                           y3="0.70111"
                           yFract="0.13547815"
                           z3="6.2401"
                           zFract="0.25094789"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71865"
                           xFract="0.13954557"
                           y3="3.28268"
                           yFract="0.63432474"
                           z3="6.34797"
                           zFract="0.24784964"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20066"
                           xFract="0.63432482"
                           y3="0.72216"
                           yFract="0.13954572"
                           z3="6.34797"
                           zFract="0.24784963"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67557"
                           xFract="0.63476819"
                           y3="3.28497"
                           yFract="0.63476724"
                           z3="6.52818"
                           zFract="0.24781565"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.4620"
                           xFract="0.27535489"
                           y3="1.42499"
                           yFract="0.27535624"
                           z3="8.78145"
                           zFract="0.35062076"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04403"
                           xFract="0.27492299"
                           y3="4.18336"
                           yFract="0.80836656"
                           z3="8.97324"
                           zFract="0.35050902"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64185"
                           xFract="0.8083663"
                           y3="1.42275"
                           yFract="0.27492339"
                           z3="8.97324"
                           zFract="0.35050902"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03996"
                           xFract="0.78736426"
                           y3="4.07467"
                           yFract="0.78736398"
                           z3="8.94106"
                           zFract="0.34185913"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99057"
                           xFract="0.44631379"
                           y3="2.30971"
                           yFract="0.44631405"
                           z3="9.96967"
                           zFract="0.39407229"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.17">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21279"
                           xFract="0.1356413"
                           y3="0.70195"
                           yFract="0.13564047"
                           z3="6.23172"
                           zFract="0.25060058"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71675"
                           xFract="0.13926187"
                           y3="3.28232"
                           yFract="0.63425517"
                           z3="6.34836"
                           zFract="0.24787085"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.1994"
                           xFract="0.63425519"
                           y3="0.72069"
                           yFract="0.13926167"
                           z3="6.34836"
                           zFract="0.24787085"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67649"
                           xFract="0.63487132"
                           y3="3.2855"
                           yFract="0.63486966"
                           z3="6.5277"
                           zFract="0.24779297"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46425"
                           xFract="0.27560676"
                           y3="1.42629"
                           yFract="0.27560744"
                           z3="8.77885"
                           zFract="0.350507"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04484"
                           xFract="0.27509336"
                           y3="4.1830"
                           yFract="0.808297"
                           z3="8.96871"
                           zFract="0.35032241"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64194"
                           xFract="0.80829668"
                           y3="1.42363"
                           yFract="0.27509344"
                           z3="8.96871"
                           zFract="0.35032241"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03934"
                           xFract="0.78729503"
                           y3="4.07431"
                           yFract="0.78729441"
                           z3="8.94031"
                           zFract="0.34183056"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99384"
                           xFract="0.44667977"
                           y3="2.3116"
                           yFract="0.44667926"
                           z3="9.96696"
                           zFract="0.39395063"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.18">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21317"
                           xFract="0.13568283"
                           y3="0.70218"
                           yFract="0.13568491"
                           z3="6.22952"
                           zFract="0.2505094"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71625"
                           xFract="0.13918676"
                           y3="3.28223"
                           yFract="0.63423778"
                           z3="6.34846"
                           zFract="0.24787631"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.19907"
                           xFract="0.63423744"
                           y3="0.7203"
                           yFract="0.13918631"
                           z3="6.34846"
                           zFract="0.24787633"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67673"
                           xFract="0.63489806"
                           y3="3.28564"
                           yFract="0.63489671"
                           z3="6.52757"
                           zFract="0.24778685"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46484"
                           xFract="0.27567289"
                           y3="1.42663"
                           yFract="0.27567314"
                           z3="8.77817"
                           zFract="0.35047725"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04505"
                           xFract="0.27513817"
                           y3="4.1829"
                           yFract="0.80827767"
                           z3="8.96753"
                           zFract="0.35027381"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64196"
                           xFract="0.80827693"
                           y3="1.42387"
                           yFract="0.27513981"
                           z3="8.96753"
                           zFract="0.35027379"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03918"
                           xFract="0.78727688"
                           y3="4.07422"
                           yFract="0.78727702"
                           z3="8.94011"
                           zFract="0.34182291"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9947"
                           xFract="0.44677573"
                           y3="2.3121"
                           yFract="0.44677587"
                           z3="9.96625"
                           zFract="0.39391875"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.19">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21403"
                           xFract="0.13577976"
                           y3="0.70267"
                           yFract="0.1357796"
                           z3="6.22627"
                           zFract="0.25037373"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71518"
                           xFract="0.13896801"
                           y3="3.28264"
                           yFract="0.63431701"
                           z3="6.34831"
                           zFract="0.24787227"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.1989"
                           xFract="0.63431772"
                           y3="0.71917"
                           yFract="0.13896795"
                           z3="6.34831"
                           zFract="0.24787226"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67657"
                           xFract="0.63487991"
                           y3="3.28555"
                           yFract="0.63487932"
                           z3="6.52701"
                           zFract="0.2477645"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46651"
                           xFract="0.27585933"
                           y3="1.4276"
                           yFract="0.27586058"
                           z3="8.7747"
                           zFract="0.35032987"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04573"
                           xFract="0.27514719"
                           y3="4.18399"
                           yFract="0.8084883"
                           z3="8.96231"
                           zFract="0.35005722"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64324"
                           xFract="0.80848755"
                           y3="1.42391"
                           yFract="0.27514754"
                           z3="8.96231"
                           zFract="0.35005723"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03948"
                           xFract="0.78731078"
                           y3="4.07439"
                           yFract="0.78730987"
                           z3="8.93912"
                           zFract="0.34178146"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99668"
                           xFract="0.4469968"
                           y3="2.31325"
                           yFract="0.44699809"
                           z3="9.96737"
                           zFract="0.3939579"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.20">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21441"
                           xFract="0.13582226"
                           y3="0.70289"
                           yFract="0.13582211"
                           z3="6.22485"
                           zFract="0.25031444"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71471"
                           xFract="0.13887097"
                           y3="3.28283"
                           yFract="0.63435372"
                           z3="6.34824"
                           zFract="0.24787031"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.19883"
                           xFract="0.63435412"
                           y3="0.71867"
                           yFract="0.13887134"
                           z3="6.34824"
                           zFract="0.2478703"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67651"
                           xFract="0.63487275"
                           y3="3.28552"
                           yFract="0.63487352"
                           z3="6.52676"
                           zFract="0.24775448"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.46724"
                           xFract="0.27594122"
                           y3="1.42802"
                           yFract="0.27594173"
                           z3="8.77318"
                           zFract="0.35026532"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04603"
                           xFract="0.27515125"
                           y3="4.18447"
                           yFract="0.80858105"
                           z3="8.96002"
                           zFract="0.3499622"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64381"
                           xFract="0.80858113"
                           y3="1.42393"
                           yFract="0.27515141"
                           z3="8.96002"
                           zFract="0.3499622"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.03962"
                           xFract="0.78732654"
                           y3="4.07447"
                           yFract="0.78732533"
                           z3="8.93869"
                           zFract="0.34176342"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99755"
                           xFract="0.44709444"
                           y3="2.31375"
                           yFract="0.44709471"
                           z3="9.96785"
                           zFract="0.39397461"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.21">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21437"
                           xFract="0.13581748"
                           y3="0.70287"
                           yFract="0.13581824"
                           z3="6.2260"
                           zFract="0.25036156"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71525"
                           xFract="0.13889214"
                           y3="3.28355"
                           yFract="0.63449285"
                           z3="6.34711"
                           zFract="0.24782174"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.19972"
                           xFract="0.63449266"
                           y3="0.71878"
                           yFract="0.13889259"
                           z3="6.34711"
                           zFract="0.24782173"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.6754"
                           xFract="0.63474933"
                           y3="3.28487"
                           yFract="0.63474792"
                           z3="6.52596"
                           zFract="0.2477255"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.4697"
                           xFract="0.27621672"
                           y3="1.42944"
                           yFract="0.27621613"
                           z3="8.77174"
                           zFract="0.35019827"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04662"
                           xFract="0.27534251"
                           y3="4.18351"
                           yFract="0.80839554"
                           z3="8.95753"
                           zFract="0.34986036"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64328"
                           xFract="0.80839703"
                           y3="1.42492"
                           yFract="0.27534271"
                           z3="8.95753"
                           zFract="0.34986034"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04023"
                           xFract="0.78739506"
                           y3="4.07482"
                           yFract="0.78739296"
                           z3="8.93837"
                           zFract="0.34174832"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.99851"
                           xFract="0.44720235"
                           y3="2.3143"
                           yFract="0.44720099"
                           z3="9.96804"
                           zFract="0.39397918"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.22">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21433"
                           xFract="0.1358127"
                           y3="0.70285"
                           yFract="0.13581438"
                           z3="6.22719"
                           zFract="0.25041032"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71581"
                           xFract="0.13891282"
                           y3="3.28431"
                           yFract="0.63463971"
                           z3="6.34594"
                           zFract="0.24777143"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20065"
                           xFract="0.63463886"
                           y3="0.71888"
                           yFract="0.13891192"
                           z3="6.34594"
                           zFract="0.24777145"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67424"
                           xFract="0.63461849"
                           y3="3.28421"
                           yFract="0.63462039"
                           z3="6.52513"
                           zFract="0.24769544"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47224"
                           xFract="0.27650081"
                           y3="1.43091"
                           yFract="0.27650018"
                           z3="8.77024"
                           zFract="0.3501285"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04725"
                           xFract="0.27554336"
                           y3="4.18252"
                           yFract="0.80820424"
                           z3="8.95495"
                           zFract="0.34975479"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64273"
                           xFract="0.80820477"
                           y3="1.42596"
                           yFract="0.27554367"
                           z3="8.95495"
                           zFract="0.34975478"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04086"
                           xFract="0.787465"
                           y3="4.07519"
                           yFract="0.78746446"
                           z3="8.93803"
                           zFract="0.34173231"/>
                     <atom elementType="O"
                           id="a17"
                           x3="3.9995"
                           xFract="0.4473124"
                           y3="2.31488"
                           yFract="0.44731306"
                           z3="9.96824"
                           zFract="0.39398404"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.23">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21498"
                           xFract="0.135886"
                           y3="0.70322"
                           yFract="0.13588587"
                           z3="6.22999"
                           zFract="0.25052257"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71581"
                           xFract="0.13887817"
                           y3="3.28467"
                           yFract="0.63470927"
                           z3="6.3444"
                           zFract="0.24770798"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20097"
                           xFract="0.63470884"
                           y3="0.71871"
                           yFract="0.13887907"
                           z3="6.3444"
                           zFract="0.24770797"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67429"
                           xFract="0.63462495"
                           y3="3.28423"
                           yFract="0.63462425"
                           z3="6.52433"
                           zFract="0.2476626"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47273"
                           xFract="0.276555"
                           y3="1.4312"
                           yFract="0.27655622"
                           z3="8.7690"
                           zFract="0.35007618"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0483"
                           xFract="0.27563844"
                           y3="4.18336"
                           yFract="0.80836656"
                           z3="8.95348"
                           zFract="0.34969088"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64398"
                           xFract="0.80836705"
                           y3="1.42645"
                           yFract="0.27563836"
                           z3="8.95348"
                           zFract="0.34969088"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04106"
                           xFract="0.78748696"
                           y3="4.07531"
                           yFract="0.78748765"
                           z3="8.93728"
                           zFract="0.34170099"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00064"
                           xFract="0.44743989"
                           y3="2.31554"
                           yFract="0.4474406"
                           z3="9.96864"
                           zFract="0.39399658"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.24">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21499"
                           xFract="0.13588671"
                           y3="0.70323"
                           yFract="0.13588781"
                           z3="6.23003"
                           zFract="0.25052417"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71581"
                           xFract="0.13887817"
                           y3="3.28467"
                           yFract="0.63470927"
                           z3="6.34438"
                           zFract="0.24770716"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20097"
                           xFract="0.6347098"
                           y3="0.7187"
                           yFract="0.13887713"
                           z3="6.34438"
                           zFract="0.24770717"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67429"
                           xFract="0.63462495"
                           y3="3.28423"
                           yFract="0.63462425"
                           z3="6.52432"
                           zFract="0.24766219"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47274"
                           xFract="0.27655668"
                           y3="1.4312"
                           yFract="0.27655622"
                           z3="8.76898"
                           zFract="0.35007534"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04832"
                           xFract="0.27563987"
                           y3="4.18338"
                           yFract="0.80837042"
                           z3="8.95346"
                           zFract="0.34968999"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.6440"
                           xFract="0.80836944"
                           y3="1.42646"
                           yFract="0.27564029"
                           z3="8.95346"
                           zFract="0.34969"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04106"
                           xFract="0.78748696"
                           y3="4.07531"
                           yFract="0.78748765"
                           z3="8.93727"
                           zFract="0.34170058"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00065"
                           xFract="0.4474406"
                           y3="2.31555"
                           yFract="0.44744253"
                           z3="9.96865"
                           zFract="0.39399694"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.25">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21592"
                           xFract="0.13599056"
                           y3="0.70377"
                           yFract="0.13599215"
                           z3="6.2324"
                           zFract="0.25061791"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71578"
                           xFract="0.13881924"
                           y3="3.28523"
                           yFract="0.63481748"
                           z3="6.34304"
                           zFract="0.24765167"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20144"
                           xFract="0.63481743"
                           y3="0.7184"
                           yFract="0.13881916"
                           z3="6.34304"
                           zFract="0.24765167"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67481"
                           xFract="0.6346832"
                           y3="3.28453"
                           yFract="0.63468222"
                           z3="6.52355"
                           zFract="0.24762899"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47401"
                           xFract="0.27669824"
                           y3="1.43194"
                           yFract="0.27669921"
                           z3="8.76856"
                           zFract="0.35005393"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04969"
                           xFract="0.27584054"
                           y3="4.18368"
                           yFract="0.80842839"
                           z3="8.95309"
                           zFract="0.34967101"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64495"
                           xFract="0.80842851"
                           y3="1.4275"
                           yFract="0.27584125"
                           z3="8.95309"
                           zFract="0.34967099"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04142"
                           xFract="0.78752707"
                           y3="4.07552"
                           yFract="0.78752823"
                           z3="8.93614"
                           zFract="0.3416532"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00105"
                           xFract="0.44748645"
                           y3="2.31577"
                           yFract="0.44748504"
                           z3="9.96655"
                           zFract="0.39390981"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.26">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21594"
                           xFract="0.13599295"
                           y3="0.70378"
                           yFract="0.13599409"
                           z3="6.23245"
                           zFract="0.25061989"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71578"
                           xFract="0.13881828"
                           y3="3.28524"
                           yFract="0.63481942"
                           z3="6.34301"
                           zFract="0.24765043"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20145"
                           xFract="0.63482007"
                           y3="0.71839"
                           yFract="0.13881723"
                           z3="6.34301"
                           zFract="0.24765043"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67482"
                           xFract="0.63468391"
                           y3="3.28454"
                           yFract="0.63468415"
                           z3="6.52353"
                           zFract="0.24762813"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47404"
                           xFract="0.2767023"
                           y3="1.43195"
                           yFract="0.27670114"
                           z3="8.76855"
                           zFract="0.35005343"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.04972"
                           xFract="0.2758446"
                           y3="4.18369"
                           yFract="0.80843033"
                           z3="8.95309"
                           zFract="0.34967092"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64497"
                           xFract="0.80842993"
                           y3="1.42752"
                           yFract="0.27584512"
                           z3="8.95309"
                           zFract="0.34967092"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04143"
                           xFract="0.78752875"
                           y3="4.07552"
                           yFract="0.78752823"
                           z3="8.93612"
                           zFract="0.34165236"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00106"
                           xFract="0.44748716"
                           y3="2.31578"
                           yFract="0.44748698"
                           z3="9.9665"
                           zFract="0.39390773"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.27">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21655"
                           xFract="0.13606147"
                           y3="0.70413"
                           yFract="0.13606172"
                           z3="6.23267"
                           zFract="0.25062685"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71593"
                           xFract="0.13879913"
                           y3="3.2857"
                           yFract="0.6349083"
                           z3="6.34242"
                           zFract="0.24762528"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20192"
                           xFract="0.63490748"
                           y3="0.7183"
                           yFract="0.13879984"
                           z3="6.34242"
                           zFract="0.24762528"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67501"
                           xFract="0.63470516"
                           y3="3.28465"
                           yFract="0.63470541"
                           z3="6.52299"
                           zFract="0.24760543"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47492"
                           xFract="0.2767997"
                           y3="1.43247"
                           yFract="0.27680163"
                           z3="8.76837"
                           zFract="0.35004312"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05048"
                           xFract="0.27592285"
                           y3="4.1842"
                           yFract="0.80852888"
                           z3="8.95333"
                           zFract="0.34967809"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.6458"
                           xFract="0.8085305"
                           y3="1.42792"
                           yFract="0.27592241"
                           z3="8.95333"
                           zFract="0.34967807"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04211"
                           xFract="0.78760514"
                           y3="4.07591"
                           yFract="0.78760359"
                           z3="8.93497"
                           zFract="0.3416031"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00224"
                           xFract="0.44761942"
                           y3="2.31646"
                           yFract="0.44761837"
                           z3="9.96616"
                           zFract="0.3938899"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.28">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21722"
                           xFract="0.13613715"
                           y3="0.70451"
                           yFract="0.13613515"
                           z3="6.2329"
                           zFract="0.25063402"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71609"
                           xFract="0.13877781"
                           y3="3.2862"
                           yFract="0.63500492"
                           z3="6.34177"
                           zFract="0.24759759"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20244"
                           xFract="0.63500519"
                           y3="0.71819"
                           yFract="0.13877858"
                           z3="6.34177"
                           zFract="0.24759758"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67523"
                           xFract="0.63473047"
                           y3="3.28477"
                           yFract="0.6347286"
                           z3="6.5224"
                           zFract="0.2475806"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47589"
                           xFract="0.27690832"
                           y3="1.43303"
                           yFract="0.27690984"
                           z3="8.76817"
                           zFract="0.35003171"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05132"
                           xFract="0.27600873"
                           y3="4.18477"
                           yFract="0.80863902"
                           z3="8.95359"
                           zFract="0.34968578"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.6467"
                           xFract="0.80863798"
                           y3="1.42837"
                           yFract="0.27600937"
                           z3="8.95359"
                           zFract="0.34968579"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04285"
                           xFract="0.78768774"
                           y3="4.07634"
                           yFract="0.78768668"
                           z3="8.93371"
                           zFract="0.34154914"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00354"
                           xFract="0.44776408"
                           y3="2.31722"
                           yFract="0.44776523"
                           z3="9.96578"
                           zFract="0.39387002"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.29">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2175"
                           xFract="0.1361677"
                           y3="0.70468"
                           yFract="0.136168"
                           z3="6.23262"
                           zFract="0.25062163"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71652"
                           xFract="0.1388335"
                           y3="3.28637"
                           yFract="0.63503777"
                           z3="6.3415"
                           zFract="0.24758524"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2028"
                           xFract="0.6350376"
                           y3="0.71848"
                           yFract="0.13883462"
                           z3="6.3415"
                           zFract="0.24758522"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67521"
                           xFract="0.63472712"
                           y3="3.28477"
                           yFract="0.6347286"
                           z3="6.52205"
                           zFract="0.24756635"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47677"
                           xFract="0.27700764"
                           y3="1.43353"
                           yFract="0.27700645"
                           z3="8.76801"
                           zFract="0.35002225"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05199"
                           xFract="0.27603918"
                           y3="4.18562"
                           yFract="0.80880327"
                           z3="8.95382"
                           zFract="0.34969228"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64777"
                           xFract="0.80880283"
                           y3="1.42852"
                           yFract="0.27603835"
                           z3="8.95382"
                           zFract="0.3496923"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04348"
                           xFract="0.78775769"
                           y3="4.07671"
                           yFract="0.78775817"
                           z3="8.93304"
                           zFract="0.34151965"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00401"
                           xFract="0.44781685"
                           y3="2.31749"
                           yFract="0.4478174"
                           z3="9.96645"
                           zFract="0.39389583"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.30">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21776"
                           xFract="0.13619683"
                           y3="0.70483"
                           yFract="0.13619698"
                           z3="6.23237"
                           zFract="0.25061055"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71692"
                           xFract="0.13888416"
                           y3="3.28654"
                           yFract="0.63507062"
                           z3="6.34125"
                           zFract="0.24757377"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20314"
                           xFract="0.63506954"
                           y3="0.71874"
                           yFract="0.13888486"
                           z3="6.34125"
                           zFract="0.24757378"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.6752"
                           xFract="0.6347264"
                           y3="3.28476"
                           yFract="0.63472666"
                           z3="6.52172"
                           zFract="0.2475529"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47757"
                           xFract="0.27709645"
                           y3="1.4340"
                           yFract="0.27709727"
                           z3="8.76786"
                           zFract="0.35001344"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0526"
                           xFract="0.27606631"
                           y3="4.1864"
                           yFract="0.80895399"
                           z3="8.95403"
                           zFract="0.3496982"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64875"
                           xFract="0.80895259"
                           y3="1.42867"
                           yFract="0.27606734"
                           z3="8.95403"
                           zFract="0.34969821"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04406"
                           xFract="0.7878231"
                           y3="4.07704"
                           yFract="0.78782194"
                           z3="8.93242"
                           zFract="0.34149239"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00445"
                           xFract="0.44786651"
                           y3="2.31774"
                           yFract="0.44786571"
                           z3="9.96706"
                           zFract="0.3939193"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.31">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21795"
                           xFract="0.13621808"
                           y3="0.70494"
                           yFract="0.13621824"
                           z3="6.23204"
                           zFract="0.25059643"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71737"
                           xFract="0.13895282"
                           y3="3.28661"
                           yFract="0.63508415"
                           z3="6.34113"
                           zFract="0.24756764"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20343"
                           xFract="0.63508444"
                           y3="0.71909"
                           yFract="0.1389525"
                           z3="6.34113"
                           zFract="0.24756764"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67523"
                           xFract="0.63472951"
                           y3="3.28478"
                           yFract="0.63473053"
                           z3="6.52161"
                           zFract="0.2475483"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.47845"
                           xFract="0.2771948"
                           y3="1.43451"
                           yFract="0.27719582"
                           z3="8.76789"
                           zFract="0.35001173"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05319"
                           xFract="0.27613244"
                           y3="4.18674"
                           yFract="0.80901969"
                           z3="8.95437"
                           zFract="0.34971013"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.64934"
                           xFract="0.80901872"
                           y3="1.42901"
                           yFract="0.27613304"
                           z3="8.95437"
                           zFract="0.34971014"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04447"
                           xFract="0.7878687"
                           y3="4.07728"
                           yFract="0.78786832"
                           z3="8.93202"
                           zFract="0.34147467"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00464"
                           xFract="0.44788679"
                           y3="2.31786"
                           yFract="0.4478889"
                           z3="9.96714"
                           zFract="0.39392192"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.32">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21855"
                           xFract="0.13628492"
                           y3="0.70529"
                           yFract="0.13628587"
                           z3="6.23104"
                           zFract="0.25055356"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71873"
                           xFract="0.13915759"
                           y3="3.28685"
                           yFract="0.63513052"
                           z3="6.34076"
                           zFract="0.24754878"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20431"
                           xFract="0.63512986"
                           y3="0.72015"
                           yFract="0.13915732"
                           z3="6.34076"
                           zFract="0.24754879"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67531"
                           xFract="0.63473906"
                           y3="3.28482"
                           yFract="0.63473826"
                           z3="6.52129"
                           zFract="0.24753497"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48111"
                           xFract="0.27749323"
                           y3="1.43604"
                           yFract="0.27749147"
                           z3="8.76798"
                           zFract="0.35000654"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05495"
                           xFract="0.27633011"
                           y3="4.18775"
                           yFract="0.80921486"
                           z3="8.9554"
                           zFract="0.34974636"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.6511"
                           xFract="0.80921544"
                           y3="1.43003"
                           yFract="0.27633013"
                           z3="8.9554"
                           zFract="0.34974635"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04569"
                           xFract="0.78800477"
                           y3="4.07799"
                           yFract="0.78800551"
                           z3="8.93085"
                           zFract="0.34142278"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00524"
                           xFract="0.4479546"
                           y3="2.3182"
                           yFract="0.4479546"
                           z3="9.96739"
                           zFract="0.39393014"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.33">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21872"
                           xFract="0.13630474"
                           y3="0.70538"
                           yFract="0.13630326"
                           z3="6.23115"
                           zFract="0.2505575"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.71915"
                           xFract="0.13922026"
                           y3="3.28693"
                           yFract="0.63514598"
                           z3="6.34084"
                           zFract="0.24755088"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2046"
                           xFract="0.63514669"
                           y3="0.72048"
                           yFract="0.13922109"
                           z3="6.34084"
                           zFract="0.24755086"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67559"
                           xFract="0.63477057"
                           y3="3.28498"
                           yFract="0.63476918"
                           z3="6.52153"
                           zFract="0.24754385"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48158"
                           xFract="0.27754503"
                           y3="1.43632"
                           yFract="0.27754558"
                           z3="8.76772"
                           zFract="0.34999433"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05556"
                           xFract="0.2763996"
                           y3="4.18809"
                           yFract="0.80928056"
                           z3="8.95585"
                           zFract="0.34976273"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.6517"
                           xFract="0.80928132"
                           y3="1.43039"
                           yFract="0.2763997"
                           z3="8.95585"
                           zFract="0.34976271"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04621"
                           xFract="0.78806303"
                           y3="4.07829"
                           yFract="0.78806348"
                           z3="8.93056"
                           zFract="0.3414092"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00561"
                           xFract="0.44799638"
                           y3="2.31841"
                           yFract="0.44799518"
                           z3="9.96706"
                           zFract="0.39391543"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.34">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.21922"
                           xFract="0.1363606"
                           y3="0.70567"
                           yFract="0.1363593"
                           z3="6.23148"
                           zFract="0.25056931"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72043"
                           xFract="0.13941067"
                           y3="3.28718"
                           yFract="0.63519429"
                           z3="6.34109"
                           zFract="0.24755753"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20545"
                           xFract="0.63519478"
                           y3="0.72146"
                           yFract="0.13941046"
                           z3="6.34109"
                           zFract="0.24755753"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67643"
                           xFract="0.63486415"
                           y3="3.28547"
                           yFract="0.63486386"
                           z3="6.52223"
                           zFract="0.24756964"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48302"
                           xFract="0.27770641"
                           y3="1.43715"
                           yFract="0.27770596"
                           z3="8.76691"
                           zFract="0.34995643"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05739"
                           xFract="0.27660996"
                           y3="4.18909"
                           yFract="0.80947379"
                           z3="8.95719"
                           zFract="0.34981146"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65348"
                           xFract="0.80947561"
                           y3="1.43147"
                           yFract="0.27660839"
                           z3="8.95719"
                           zFract="0.34981146"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04776"
                           xFract="0.7882361"
                           y3="4.07919"
                           yFract="0.78823739"
                           z3="8.92969"
                           zFract="0.34136847"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00671"
                           xFract="0.44811908"
                           y3="2.31905"
                           yFract="0.44811885"
                           z3="9.96606"
                           zFract="0.39387089"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.35">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22022"
                           xFract="0.13647233"
                           y3="0.70625"
                           yFract="0.13647137"
                           z3="6.23214"
                           zFract="0.25059294"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72299"
                           xFract="0.13979244"
                           y3="3.28767"
                           yFract="0.63528898"
                           z3="6.34159"
                           zFract="0.24757085"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20714"
                           xFract="0.63528736"
                           y3="0.72344"
                           yFract="0.13979306"
                           z3="6.34159"
                           zFract="0.24757087"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67812"
                           xFract="0.63505299"
                           y3="3.28645"
                           yFract="0.63505323"
                           z3="6.52365"
                           zFract="0.24762202"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48588"
                           xFract="0.27802583"
                           y3="1.43881"
                           yFract="0.27802673"
                           z3="8.7653"
                           zFract="0.34988109"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06103"
                           xFract="0.27702639"
                           y3="4.1911"
                           yFract="0.80986219"
                           z3="8.95988"
                           zFract="0.34990937"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65703"
                           xFract="0.80986251"
                           y3="1.43363"
                           yFract="0.27702578"
                           z3="8.95988"
                           zFract="0.34990938"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05087"
                           xFract="0.78858394"
                           y3="4.08099"
                           yFract="0.78858522"
                           z3="8.92797"
                           zFract="0.3412878"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00891"
                           xFract="0.44836546"
                           y3="2.32032"
                           yFract="0.44836426"
                           z3="9.96406"
                           zFract="0.39378182"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.36">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2199"
                           xFract="0.13643604"
                           y3="0.70607"
                           yFract="0.13643659"
                           z3="6.23193"
                           zFract="0.25058542"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72219"
                           xFract="0.1396738"
                           y3="3.28751"
                           yFract="0.63525806"
                           z3="6.34143"
                           zFract="0.24756655"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20661"
                           xFract="0.63525823"
                           y3="0.72282"
                           yFract="0.13967326"
                           z3="6.34143"
                           zFract="0.24756655"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67759"
                           xFract="0.63499403"
                           y3="3.28614"
                           yFract="0.63499333"
                           z3="6.52321"
                           zFract="0.24760582"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48498"
                           xFract="0.27792509"
                           y3="1.43829"
                           yFract="0.27792625"
                           z3="8.76581"
                           zFract="0.34990493"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.05989"
                           xFract="0.27689602"
                           y3="4.19047"
                           yFract="0.80974045"
                           z3="8.95904"
                           zFract="0.34987881"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65592"
                           xFract="0.80974198"
                           y3="1.43295"
                           yFract="0.27689438"
                           z3="8.95904"
                           zFract="0.34987881"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.04989"
                           xFract="0.7884746"
                           y3="4.08042"
                           yFract="0.78847507"
                           z3="8.92851"
                           zFract="0.34131314"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00821"
                           xFract="0.44828667"
                           y3="2.31992"
                           yFract="0.44828696"
                           z3="9.96469"
                           zFract="0.39380989"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.37">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22014"
                           xFract="0.13646278"
                           y3="0.70621"
                           yFract="0.13646364"
                           z3="6.23211"
                           zFract="0.25059197"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72252"
                           xFract="0.13971658"
                           y3="3.28764"
                           yFract="0.63528318"
                           z3="6.3415"
                           zFract="0.24756839"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20689"
                           xFract="0.63528397"
                           y3="0.72304"
                           yFract="0.13971577"
                           z3="6.3415"
                           zFract="0.24756839"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67801"
                           xFract="0.6350413"
                           y3="3.28638"
                           yFract="0.6350397"
                           z3="6.52344"
                           zFract="0.24761382"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48522"
                           xFract="0.27795279"
                           y3="1.43842"
                           yFract="0.27795137"
                           z3="8.76555"
                           zFract="0.34989352"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06036"
                           xFract="0.27692568"
                           y3="4.19098"
                           yFract="0.809839"
                           z3="8.95941"
                           zFract="0.34989201"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65659"
                           xFract="0.80983788"
                           y3="1.43312"
                           yFract="0.27692723"
                           z3="8.95941"
                           zFract="0.34989201"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05051"
                           xFract="0.78854383"
                           y3="4.08078"
                           yFract="0.78854464"
                           z3="8.92838"
                           zFract="0.34130576"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00828"
                           xFract="0.44829455"
                           y3="2.31996"
                           yFract="0.44829469"
                           z3="9.96439"
                           zFract="0.3937974"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.38">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22085"
                           xFract="0.13654227"
                           y3="0.70662"
                           yFract="0.13654287"
                           z3="6.23264"
                           zFract="0.25061126"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72351"
                           xFract="0.13984492"
                           y3="3.28803"
                           yFract="0.63535854"
                           z3="6.34169"
                           zFract="0.24757312"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20772"
                           xFract="0.63535855"
                           y3="0.72371"
                           yFract="0.13984524"
                           z3="6.34169"
                           zFract="0.24757311"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67926"
                           xFract="0.63518047"
                           y3="3.28711"
                           yFract="0.63518076"
                           z3="6.52412"
                           zFract="0.24763742"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48593"
                           xFract="0.27803132"
                           y3="1.43884"
                           yFract="0.27803252"
                           z3="8.76478"
                           zFract="0.34985967"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.0618"
                           xFract="0.27702161"
                           y3="4.19249"
                           yFract="0.81013078"
                           z3="8.96054"
                           zFract="0.3499324"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65862"
                           xFract="0.81013085"
                           y3="1.43361"
                           yFract="0.27702191"
                           z3="8.96054"
                           zFract="0.3499324"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05235"
                           xFract="0.7887501"
                           y3="4.08184"
                           yFract="0.78874946"
                           z3="8.92798"
                           zFract="0.34128327"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00847"
                           xFract="0.4483158"
                           y3="2.32007"
                           yFract="0.44831595"
                           z3="9.96348"
                           zFract="0.39375958"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.39">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22075"
                           xFract="0.13653129"
                           y3="0.70656"
                           yFract="0.13653128"
                           z3="6.23257"
                           zFract="0.25060874"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72337"
                           xFract="0.13982723"
                           y3="3.28797"
                           yFract="0.63534695"
                           z3="6.34166"
                           zFract="0.24757233"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2076"
                           xFract="0.63534711"
                           y3="0.72362"
                           yFract="0.13982784"
                           z3="6.34166"
                           zFract="0.24757232"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67908"
                           xFract="0.63515994"
                           y3="3.28701"
                           yFract="0.63516144"
                           z3="6.52402"
                           zFract="0.24763393"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48583"
                           xFract="0.27802034"
                           y3="1.43878"
                           yFract="0.27802093"
                           z3="8.76489"
                           zFract="0.3498645"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06159"
                           xFract="0.2770076"
                           y3="4.19227"
                           yFract="0.81008827"
                           z3="8.96038"
                           zFract="0.34992671"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65833"
                           xFract="0.810089"
                           y3="1.43354"
                           yFract="0.27700839"
                           z3="8.96038"
                           zFract="0.34992669"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05209"
                           xFract="0.78872097"
                           y3="4.08169"
                           yFract="0.78872048"
                           z3="8.92804"
                           zFract="0.34128659"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00844"
                           xFract="0.4483127"
                           y3="2.32005"
                           yFract="0.44831208"
                           z3="9.96361"
                           zFract="0.393765"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.40">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22081"
                           xFract="0.1365375"
                           y3="0.7066"
                           yFract="0.136539"
                           z3="6.23261"
                           zFract="0.25061017"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72346"
                           xFract="0.13983943"
                           y3="3.2880"
                           yFract="0.63535274"
                           z3="6.34168"
                           zFract="0.24757288"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20767"
                           xFract="0.63535306"
                           y3="0.72368"
                           yFract="0.13983944"
                           z3="6.34168"
                           zFract="0.24757287"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67919"
                           xFract="0.63517259"
                           y3="3.28707"
                           yFract="0.63517304"
                           z3="6.52408"
                           zFract="0.24763602"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48589"
                           xFract="0.27802751"
                           y3="1.43881"
                           yFract="0.27802673"
                           z3="8.76482"
                           zFract="0.34986145"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06172"
                           xFract="0.27701591"
                           y3="4.19241"
                           yFract="0.81011533"
                           z3="8.96048"
                           zFract="0.34993027"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65851"
                           xFract="0.81011531"
                           y3="1.43358"
                           yFract="0.27701611"
                           z3="8.96048"
                           zFract="0.34993026"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05225"
                           xFract="0.78873816"
                           y3="4.08179"
                           yFract="0.7887398"
                           z3="8.9280"
                           zFract="0.34128441"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00846"
                           xFract="0.44831508"
                           y3="2.32006"
                           yFract="0.44831402"
                           z3="9.96353"
                           zFract="0.39376166"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.41">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22104"
                           xFract="0.13656352"
                           y3="0.70673"
                           yFract="0.13656413"
                           z3="6.23268"
                           zFract="0.25061226"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72349"
                           xFract="0.13983098"
                           y3="3.28814"
                           yFract="0.6353798"
                           z3="6.34162"
                           zFract="0.24757015"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2078"
                           xFract="0.63537966"
                           y3="0.72363"
                           yFract="0.13982978"
                           z3="6.34162"
                           zFract="0.24757017"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.67949"
                           xFract="0.6352065"
                           y3="3.28724"
                           yFract="0.63520588"
                           z3="6.52413"
                           zFract="0.24763707"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.4858"
                           xFract="0.27801724"
                           y3="1.43876"
                           yFract="0.27801707"
                           z3="8.76477"
                           zFract="0.3498597"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06166"
                           xFract="0.2770097"
                           y3="4.19237"
                           yFract="0.8101076"
                           z3="8.96049"
                           zFract="0.34993088"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65844"
                           xFract="0.81010646"
                           y3="1.43355"
                           yFract="0.27701032"
                           z3="8.96049"
                           zFract="0.34993089"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05259"
                           xFract="0.78877684"
                           y3="4.08198"
                           yFract="0.78877652"
                           z3="8.92828"
                           zFract="0.34129473"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.0083"
                           xFract="0.44829694"
                           y3="2.31997"
                           yFract="0.44829662"
                           z3="9.96351"
                           zFract="0.39376138"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.42">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22171"
                           xFract="0.13663824"
                           y3="0.70712"
                           yFract="0.13663949"
                           z3="6.23286"
                           zFract="0.25061738"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72357"
                           xFract="0.13980492"
                           y3="3.28855"
                           yFract="0.63545902"
                           z3="6.34144"
                           zFract="0.247562"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.2082"
                           xFract="0.63545919"
                           y3="0.7235"
                           yFract="0.13980466"
                           z3="6.34144"
                           zFract="0.247562"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68039"
                           xFract="0.63530724"
                           y3="3.28776"
                           yFract="0.63530637"
                           z3="6.52426"
                           zFract="0.24763937"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48551"
                           xFract="0.27798501"
                           y3="1.43859"
                           yFract="0.27798422"
                           z3="8.76463"
                           zFract="0.34985495"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06149"
                           xFract="0.27699373"
                           y3="4.19224"
                           yFract="0.81008248"
                           z3="8.96053"
                           zFract="0.34993313"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65824"
                           xFract="0.81008162"
                           y3="1.43346"
                           yFract="0.27699293"
                           z3="8.96053"
                           zFract="0.34993316"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05361"
                           xFract="0.78889095"
                           y3="4.08257"
                           yFract="0.78889052"
                           z3="8.9291"
                           zFract="0.34132483"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00782"
                           xFract="0.44824346"
                           y3="2.31969"
                           yFract="0.44824252"
                           z3="9.96343"
                           zFract="0.39375971"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.43">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22306"
                           xFract="0.13678936"
                           y3="0.7079"
                           yFract="0.13679021"
                           z3="6.23322"
                           zFract="0.25062758"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72373"
                           xFract="0.1397528"
                           y3="3.28937"
                           yFract="0.63561747"
                           z3="6.34108"
                           zFract="0.2475457"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20899"
                           xFract="0.63561755"
                           y3="0.72323"
                           yFract="0.13975248"
                           z3="6.34108"
                           zFract="0.2475457"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68219"
                           xFract="0.63550874"
                           y3="3.2888"
                           yFract="0.63550733"
                           z3="6.52452"
                           zFract="0.24764399"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48494"
                           xFract="0.27792127"
                           y3="1.43826"
                           yFract="0.27792045"
                           z3="8.76434"
                           zFract="0.34984501"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06114"
                           xFract="0.27696011"
                           y3="4.19198"
                           yFract="0.81003224"
                           z3="8.9606"
                           zFract="0.34993724"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65785"
                           xFract="0.81003263"
                           y3="1.43329"
                           yFract="0.27696008"
                           z3="8.9606"
                           zFract="0.34993724"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05565"
                           xFract="0.78911918"
                           y3="4.08375"
                           yFract="0.78911854"
                           z3="8.93075"
                           zFract="0.34138545"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00686"
                           xFract="0.44813555"
                           y3="2.31914"
                           yFract="0.44813624"
                           z3="9.96327"
                           zFract="0.39375637"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.44">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.2233"
                           xFract="0.1368161"
                           y3="0.70804"
                           yFract="0.13681726"
                           z3="6.23323"
                           zFract="0.25062719"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72383"
                           xFract="0.13974934"
                           y3="3.28958"
                           yFract="0.63565805"
                           z3="6.34098"
                           zFract="0.24754106"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20922"
                           xFract="0.63565801"
                           y3="0.72321"
                           yFract="0.13974862"
                           z3="6.34098"
                           zFract="0.24754107"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68258"
                           xFract="0.63555194"
                           y3="3.28903"
                           yFract="0.63555177"
                           z3="6.52459"
                           zFract="0.24764554"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48469"
                           xFract="0.27789286"
                           y3="1.43812"
                           yFract="0.2778934"
                           z3="8.76423"
                           zFract="0.34984134"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06111"
                           xFract="0.27697626"
                           y3="4.19176"
                           yFract="0.80998972"
                           z3="8.96053"
                           zFract="0.34993478"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65765"
                           xFract="0.80999142"
                           y3="1.43337"
                           yFract="0.27697554"
                           z3="8.96053"
                           zFract="0.34993476"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05602"
                           xFract="0.78916096"
                           y3="4.08396"
                           yFract="0.78915912"
                           z3="8.93125"
                           zFract="0.34140465"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00702"
                           xFract="0.4481537"
                           y3="2.31923"
                           yFract="0.44815363"
                           z3="9.96365"
                           zFract="0.39377137"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.45">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22402"
                           xFract="0.13689727"
                           y3="0.70845"
                           yFract="0.13689649"
                           z3="6.23325"
                           zFract="0.25062561"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72413"
                           xFract="0.13973993"
                           y3="3.2902"
                           yFract="0.63577786"
                           z3="6.34068"
                           zFract="0.24752715"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20991"
                           xFract="0.63577747"
                           y3="0.72317"
                           yFract="0.13974089"
                           z3="6.34068"
                           zFract="0.24752715"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68377"
                           xFract="0.63568492"
                           y3="3.28972"
                           yFract="0.6356851"
                           z3="6.52479"
                           zFract="0.24764974"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48394"
                           xFract="0.27780955"
                           y3="1.43768"
                           yFract="0.27780837"
                           z3="8.76391"
                           zFract="0.34983077"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06103"
                           xFract="0.27702446"
                           y3="4.19112"
                           yFract="0.80986605"
                           z3="8.9603"
                           zFract="0.3499265"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65704"
                           xFract="0.80986515"
                           y3="1.43362"
                           yFract="0.27702384"
                           z3="8.9603"
                           zFract="0.34992653"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05713"
                           xFract="0.78928438"
                           y3="4.08461"
                           yFract="0.78928472"
                           z3="8.93275"
                           zFract="0.34146223"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00751"
                           xFract="0.44820789"
                           y3="2.31952"
                           yFract="0.44820967"
                           z3="9.9648"
                           zFract="0.39381672"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</scalar>
                  </property>
               </molecule>
               <molecule id="calculation.position.46">
                  <crystal>
                     <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                     <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                     <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                           id="a1"
                           x3="3.00798"
                           xFract="0.3364193"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.46949"
                           zFract="0.05000608"/>
                     <atom elementType="Au"
                           id="a2"
                           x3="4.49445"
                           xFract="0.33641921"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a3"
                           x3="5.9921"
                           xFract="0.83641981"
                           y3="1.74099"
                           yFract="0.33641812"
                           z3="1.65211"
                           zFract="0.05000587"/>
                     <atom elementType="Au"
                           id="a4"
                           x3="7.47857"
                           xFract="0.83641971"
                           y3="4.32853"
                           yFract="0.83641831"
                           z3="1.83474"
                           zFract="0.05000607"/>
                     <atom elementType="Au"
                           id="a5"
                           x3="4.34916"
                           xFract="0.48641916"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.02624"
                           zFract="0.15000606"/>
                     <atom elementType="Au"
                           id="a6"
                           x3="5.83563"
                           xFract="0.48641906"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.20886"
                           zFract="0.15000586"/>
                     <atom elementType="Au"
                           id="a7"
                           x3="7.33327"
                           xFract="0.98641798"
                           y3="2.51726"
                           yFract="0.48641972"
                           z3="4.20886"
                           zFract="0.15000588"/>
                     <atom elementType="Au"
                           id="a8"
                           x3="8.81974"
                           xFract="0.98641789"
                           y3="5.1048"
                           yFract="0.98641991"
                           z3="4.39149"
                           zFract="0.15000608"/>
                     <atom elementType="Au"
                           id="a9"
                           x3="1.22373"
                           xFract="0.13686505"
                           y3="0.70828"
                           yFract="0.13686364"
                           z3="6.23324"
                           zFract="0.25062618"/>
                     <atom elementType="Au"
                           id="a10"
                           x3="2.72401"
                           xFract="0.13974388"
                           y3="3.28995"
                           yFract="0.63572955"
                           z3="6.34081"
                           zFract="0.24753313"/>
                     <atom elementType="Au"
                           id="a11"
                           x3="4.20963"
                           xFract="0.63572863"
                           y3="0.72319"
                           yFract="0.13974475"
                           z3="6.34081"
                           zFract="0.24753313"/>
                     <atom elementType="Au"
                           id="a12"
                           x3="5.68329"
                           xFract="0.63563144"
                           y3="3.28944"
                           yFract="0.635631"
                           z3="6.52471"
                           zFract="0.24764808"/>
                     <atom elementType="Au"
                           id="a13"
                           x3="2.48424"
                           xFract="0.27784249"
                           y3="1.43786"
                           yFract="0.27784316"
                           z3="8.76404"
                           zFract="0.34983508"/>
                     <atom elementType="Au"
                           id="a14"
                           x3="4.06106"
                           xFract="0.27700446"
                           y3="4.19138"
                           yFract="0.80991629"
                           z3="8.96039"
                           zFract="0.34992973"/>
                     <atom elementType="Au"
                           id="a15"
                           x3="5.65729"
                           xFract="0.80991667"
                           y3="1.43352"
                           yFract="0.27700452"
                           z3="8.96039"
                           zFract="0.34992972"/>
                     <atom elementType="Au"
                           id="a16"
                           x3="7.05668"
                           xFract="0.78923401"
                           y3="4.08435"
                           yFract="0.78923448"
                           z3="8.93214"
                           zFract="0.3414388"/>
                     <atom elementType="O"
                           id="a17"
                           x3="4.00732"
                           xFract="0.4481876"
                           y3="2.3194"
                           yFract="0.44818648"
                           z3="9.96433"
                           zFract="0.39379816"/>
                  </atomArray>
                  <bondArray>
                     <bond atomRefs2="a1 a2" order="S"/>
                     <bond atomRefs2="a1 a5" order="S"/>
                     <bond atomRefs2="a1 a3" order="S"/>
                     <bond atomRefs2="a2 a6" order="S"/>
                     <bond atomRefs2="a2 a4" order="S"/>
                     <bond atomRefs2="a2 a3" order="S"/>
                     <bond atomRefs2="a2 a5" order="S"/>
                     <bond atomRefs2="a3 a7" order="S"/>
                     <bond atomRefs2="a3 a4" order="S"/>
                     <bond atomRefs2="a3 a5" order="S"/>
                     <bond atomRefs2="a4 a6" order="S"/>
                     <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                     <bond atomRefs2="a10 a12" order="S"/>
                     <bond atomRefs2="a11 a12" order="S"/>
                     <bond atomRefs2="a12 a16" order="S"/>
                     <bond atomRefs2="a13 a17" 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"/>
                  </bondArray>
                  <formula concise="Au16O">
                     <atomArray count="16 1" elementType="Au O"/>
                  </formula>
                  <property dictRef="cml:molmass">
                     <scalar units="unit:dalton">3167.4642000000013</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                     <array dataType="xsd:double" dictRef="v:coeffs" size="17">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="17">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="17">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="17">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">-17.49832917</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-17.48568620</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-17.49411485</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-10.3031</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.1495019E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">5.979400023518747</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">5.97939897583227</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">24.471748</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="Au"
                        id="a1"
                        x3="3.00798"
                        xFract="0.3364193"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.46949"
                        zFract="0.05000608"/>
                  <atom elementType="Au"
                        id="a2"
                        x3="4.49445"
                        xFract="0.33641921"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a3"
                        x3="5.9921"
                        xFract="0.83641981"
                        y3="1.74099"
                        yFract="0.33641812"
                        z3="1.65211"
                        zFract="0.05000587"/>
                  <atom elementType="Au"
                        id="a4"
                        x3="7.47857"
                        xFract="0.83641971"
                        y3="4.32853"
                        yFract="0.83641831"
                        z3="1.83474"
                        zFract="0.05000607"/>
                  <atom elementType="Au"
                        id="a5"
                        x3="4.34916"
                        xFract="0.48641916"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.02624"
                        zFract="0.15000606"/>
                  <atom elementType="Au"
                        id="a6"
                        x3="5.83563"
                        xFract="0.48641906"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.20886"
                        zFract="0.15000586"/>
                  <atom elementType="Au"
                        id="a7"
                        x3="7.33327"
                        xFract="0.98641798"
                        y3="2.51726"
                        yFract="0.48641972"
                        z3="4.20886"
                        zFract="0.15000588"/>
                  <atom elementType="Au"
                        id="a8"
                        x3="8.81974"
                        xFract="0.98641789"
                        y3="5.1048"
                        yFract="0.98641991"
                        z3="4.39149"
                        zFract="0.15000608"/>
                  <atom elementType="Au"
                        id="a9"
                        x3="1.22373"
                        xFract="0.13686505"
                        y3="0.70828"
                        yFract="0.13686364"
                        z3="6.23324"
                        zFract="0.25062618"/>
                  <atom elementType="Au"
                        id="a10"
                        x3="2.72401"
                        xFract="0.13974388"
                        y3="3.28995"
                        yFract="0.63572955"
                        z3="6.34081"
                        zFract="0.24753313"/>
                  <atom elementType="Au"
                        id="a11"
                        x3="4.20963"
                        xFract="0.63572863"
                        y3="0.72319"
                        yFract="0.13974475"
                        z3="6.34081"
                        zFract="0.24753313"/>
                  <atom elementType="Au"
                        id="a12"
                        x3="5.68329"
                        xFract="0.63563144"
                        y3="3.28944"
                        yFract="0.635631"
                        z3="6.52471"
                        zFract="0.24764808"/>
                  <atom elementType="Au"
                        id="a13"
                        x3="2.48424"
                        xFract="0.27784249"
                        y3="1.43786"
                        yFract="0.27784316"
                        z3="8.76404"
                        zFract="0.34983508"/>
                  <atom elementType="Au"
                        id="a14"
                        x3="4.06106"
                        xFract="0.27700446"
                        y3="4.19138"
                        yFract="0.80991629"
                        z3="8.96039"
                        zFract="0.34992973"/>
                  <atom elementType="Au"
                        id="a15"
                        x3="5.65729"
                        xFract="0.80991667"
                        y3="1.43352"
                        yFract="0.27700452"
                        z3="8.96039"
                        zFract="0.34992972"/>
                  <atom elementType="Au"
                        id="a16"
                        x3="7.05668"
                        xFract="0.78923401"
                        y3="4.08435"
                        yFract="0.78923448"
                        z3="8.93214"
                        zFract="0.3414388"/>
                  <atom elementType="O"
                        id="a17"
                        x3="4.00732"
                        xFract="0.4481876"
                        y3="2.3194"
                        yFract="0.44818648"
                        z3="9.96433"
                        zFract="0.39379816"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" 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 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" 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"/>
               </bondArray>
               <formula concise="Au16O">
                  <atomArray count="16 1" elementType="Au O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3167.4642000000013</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
