<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2024-02-01T16:27:15.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">22.39330101</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">22.39330101</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">22.39330101</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="13.14151206"
                        xFract="0.58685015"
                        y3="10.5851582"
                        yFract="0.47269307"
                        z3="11.28097987"
                        zFract="0.50376583"/>
                  <atom elementType="C"
                        id="a2"
                        x3="14.5405416"
                        xFract="0.64932551"
                        y3="10.61153258"
                        yFract="0.47387085"
                        z3="11.29214607"
                        zFract="0.50426447"/>
                  <atom elementType="C"
                        id="a3"
                        x3="15.18146004"
                        xFract="0.6779465"
                        y3="11.8406496"
                        yFract="0.52875856"
                        z3="11.31605718"
                        zFract="0.50533225"/>
                  <atom elementType="C"
                        id="a4"
                        x3="14.47264936"
                        xFract="0.6462937"
                        y3="13.03766268"
                        yFract="0.58221263"
                        z3="11.31760904"
                        zFract="0.50540155"/>
                  <atom elementType="C"
                        id="a5"
                        x3="13.07324339"
                        xFract="0.58380153"
                        y3="12.98240765"
                        yFract="0.57974515"
                        z3="11.31736025"
                        zFract="0.50539044"/>
                  <atom elementType="C"
                        id="a6"
                        x3="12.37690309"
                        xFract="0.55270561"
                        y3="11.76091422"
                        yFract="0.52519788"
                        z3="11.31369536"
                        zFract="0.50522678"/>
                  <atom elementType="C"
                        id="a7"
                        x3="10.85550581"
                        xFract="0.48476577"
                        y3="11.74831351"
                        yFract="0.52463518"
                        z3="11.37051568"
                        zFract="0.50776416"/>
                  <atom elementType="C"
                        id="a8"
                        x3="10.30627337"
                        xFract="0.46023913"
                        y3="10.52910687"
                        yFract="0.47019003"
                        z3="12.11260034"
                        zFract="0.54090285"/>
                  <atom elementType="H"
                        id="a9"
                        x3="12.65492668"
                        xFract="0.56512109"
                        y3="9.61303298"
                        yFract="0.42928164"
                        z3="11.25614301"
                        zFract="0.50265671"/>
                  <atom elementType="H"
                        id="a10"
                        x3="15.12946907"
                        xFract="0.67562478"
                        y3="9.69440374"
                        yFract="0.43291535"
                        z3="11.28691701"
                        zFract="0.50403096"/>
                  <atom elementType="H"
                        id="a11"
                        x3="15.01454329"
                        xFract="0.67049263"
                        y3="13.98740445"
                        yFract="0.6246245"
                        z3="11.32579872"
                        zFract="0.50576727"/>
                  <atom elementType="H"
                        id="a12"
                        x3="12.5168937"
                        xFract="0.55895706"
                        y3="13.92446628"
                        yFract="0.62181392"
                        z3="11.32724286"
                        zFract="0.50583176"/>
                  <atom elementType="H"
                        id="a13"
                        x3="10.4393487"
                        xFract="0.46618177"
                        y3="11.78802108"
                        yFract="0.52640837"
                        z3="10.34865807"
                        zFract="0.46213187"/>
                  <atom elementType="H"
                        id="a14"
                        x3="10.51904915"
                        xFract="0.46974089"
                        y3="12.67117749"
                        yFract="0.56584679"
                        z3="11.86382711"
                        zFract="0.52979358"/>
                  <atom elementType="H"
                        id="a15"
                        x3="10.51386308"
                        xFract="0.4695093"
                        y3="9.61602674"
                        yFract="0.42941533"
                        z3="11.5277854"
                        zFract="0.51478723"/>
                  <atom elementType="H"
                        id="a16"
                        x3="10.84835204"
                        xFract="0.48444631"
                        y3="10.41426776"
                        yFract="0.46506175"
                        z3="13.06093559"
                        zFract="0.58325191"/>
                  <atom elementType="H"
                        id="a17"
                        x3="8.6718047"
                        xFract="0.38724995"
                        y3="10.03998321"
                        yFract="0.44834762"
                        z3="13.27889026"
                        zFract="0.59298494"/>
                  <atom elementType="H"
                        id="a18"
                        x3="7.51778967"
                        xFract="0.33571601"
                        y3="11.55745943"
                        yFract="0.51611236"
                        z3="12.70820773"
                        zFract="0.56750042"/>
                  <atom elementType="H"
                        id="a19"
                        x3="8.2961143"
                        xFract="0.37047304"
                        y3="10.14689309"
                        yFract="0.45312181"
                        z3="11.69164726"
                        zFract="0.52210468"/>
                  <atom elementType="F"
                        id="a20"
                        x3="16.55121348"
                        xFract="0.7391145"
                        y3="11.87611431"
                        yFract="0.53034228"
                        z3="11.34777506"
                        zFract="0.50674865"/>
                  <atom elementType="N"
                        id="a21"
                        x3="8.84843567"
                        xFract="0.39513762"
                        y3="10.58160282"
                        yFract="0.4725343"
                        z3="12.43140055"
                        zFract="0.55513926"/>
                  <atom elementType="I"
                        id="a22"
                        x3="5.84214844"
                        xFract="0.26088822"
                        y3="11.98317624"
                        yFract="0.53512326"
                        z3="12.97997059"
                        zFract="0.57963632"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
               </bondArray>
               <formula concise="C8H11FIN">
                  <atomArray count="8 11 1 1 1" elementType="C H F I N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.9951732</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">500</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-03</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.1E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.5000</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">62.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.05</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">--</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="5">PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001|PAW_PBE F 08Apr2002|PAW_PBE N 08Apr2002|PAW_PBE I 08Apr2002</array>
                  <array dictRef="cc:atomType" size="5">C H F N I</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="5">12.011 1.000 18.998 14.001 126.904</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="5">4.000 1.000 7.000 5.000 7.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">8 11 1 1 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="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="48">-30.5259 -24.5226 -21.0759 -19.2458 -18.0613 -17.4315 -15.3756 -14.5268 -14.0841 -13.7731 -13.0364 -12.6664 -12.1442 -11.1893 -10.8934 -10.3279 -9.7760 -9.7477 -9.4957 -9.1679 -8.9791 -8.2701 -7.6305 -7.4062 -6.9979 -6.7804 -4.9811 -4.4957 -3.6737 -3.1727 -3.0262 0.0329 0.3981 0.8235 1.5109 1.9656 2.5250 2.7994 2.8718 3.2014 3.5644 3.6984 3.8552 4.1045 4.2019 4.3022 4.5464 4.8217</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="48">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                  </list>
               </module>
               <module cmlx:templateRef="forces" id="forces">
                  <matrix cols="66"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="111"
                          units="nonsi2:ev.angstrom-1">0.091088 0.124998 0.043991 -0.036880 0.121598 -0.029550 0.011726 0.094705 0.026730 -0.037206 -0.152541 -0.030786 0.119071 -0.046380 0.031390 0.229832 0.083271 0.024473 0.018808 0.082487 -0.089711 0.039387 -0.228323 0.074886 0.025366 0.075201 0.024844 -0.127462 0.171215 -0.009480 -0.195104 -0.277946 0.010299 0.091899 -0.249400 0.029830 0.051876 -0.065382 0.159432 -0.001768 -0.173040 0.021740 -0.027021 0.200500 0.132515 -0.099368 0.109953 -0.095347 0.009432 0.012268 -0.223592 -0.217214 0.228048 0.081951 0.161383 -0.040099 0.056303 -0.745518 -0.007274 -0.044711 0.124289 0.040102 -0.114830 0.513383 -0.103963 -0.080379 -0.545117 -0.468318 -0.012371 0.430557 -0.171011 -0.004314 -1.023434 -0.279074 -0.047174 0.359890 0.395607 -0.001802 -0.472223 0.166565 0.008207 -0.638689 0.014169 -0.024992 0.119871 -0.421984 0.272515 0.126430 0.671040 -0.214061 -0.172739 -0.169302 0.017165 0.269478 -0.300593 -0.015779 0.260611 0.370650 0.011716 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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-166.65062134</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-166.65062134</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-166.65062134</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-2.7265</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">-0.2146159E-02</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">15.60064060860255</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">10.480169354346524</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">5.403379874878883</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">93.58</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">129.31</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">78.74</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="8.69669"
                        xFract="0.61627531"
                        y3="5.00992"
                        yFract="0.41325609"
                        z3="0.23221"
                        zFract="0.49000392"/>
                  <atom elementType="C"
                        id="a2"
                        x3="10.02758"
                        xFract="0.70104636"
                        y3="5.20786"
                        yFract="0.42237683"
                        z3="-0.1338"
                        zFract="0.47564585"/>
                  <atom elementType="C"
                        id="a3"
                        x3="10.50875"
                        xFract="0.72460452"
                        y3="6.50265"
                        yFract="0.54422537"
                        z3="-0.14405"
                        zFract="0.48943045"/>
                  <atom elementType="C"
                        id="a4"
                        x3="9.75348"
                        xFract="0.67174808"
                        y3="7.58952"
                        yFract="0.65510038"
                        z3="0.24246"
                        zFract="0.52998918"/>
                  <atom elementType="C"
                        id="a5"
                        x3="8.42599"
                        xFract="0.5864915"
                        y3="7.36278"
                        yFract="0.64323064"
                        z3="0.58119"
                        zFract="0.53838629"/>
                  <atom elementType="C"
                        id="a6"
                        x3="7.87175"
                        xFract="0.55605423"
                        y3="6.08505"
                        yFract="0.52374865"
                        z3="0.55891"
                        zFract="0.51288204"/>
                  <atom elementType="C"
                        id="a7"
                        x3="6.38597"
                        xFract="0.44645088"
                        y3="5.95707"
                        yFract="0.52370289"
                        z3="0.58928"
                        zFract="0.43985138"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.88169"
                        xFract="0.45496964"
                        y3="4.95631"
                        yFract="0.42777856"
                        z3="1.58299"
                        zFract="0.65219422"/>
                  <atom elementType="H"
                        id="a9"
                        x3="8.28868"
                        xFract="0.59251643"
                        y3="4.00832"
                        yFract="0.31952047"
                        z3="0.16391"
                        zFract="0.4595835"/>
                  <atom elementType="H"
                        id="a10"
                        x3="10.67311"
                        xFract="0.74544372"
                        y3="4.41425"
                        yFract="0.34072802"
                        z3="-0.4505"
                        zFract="0.44311331"/>
                  <atom elementType="H"
                        id="a11"
                        x3="10.19164"
                        xFract="0.69333643"
                        y3="8.58293"
                        yFract="0.74813859"
                        z3="0.18935"
                        zFract="0.53376501"/>
                  <atom elementType="H"
                        id="a12"
                        x3="7.77018"
                        xFract="0.53623806"
                        y3="8.20041"
                        yFract="0.72960795"
                        z3="0.77265"
                        zFract="0.5407654"/>
                  <atom elementType="H"
                        id="a13"
                        x3="6.08838"
                        xFract="0.38862076"
                        y3="5.66033"
                        yFract="0.50033535"
                        z3="-0.43755"
                        zFract="0.18610661"/>
                  <atom elementType="H"
                        id="a14"
                        x3="5.92545"
                        xFract="0.40885468"
                        y3="6.94311"
                        yFract="0.62291613"
                        z3="0.76339"
                        zFract="0.44768416"/>
                  <atom elementType="H"
                        id="a15"
                        x3="6.3266"
                        xFract="0.49174305"
                        y3="3.97899"
                        yFract="0.32951013"
                        z3="1.4206"
                        zFract="0.64617832"/>
                  <atom elementType="H"
                        id="a16"
                        x3="6.03806"
                        xFract="0.50226825"
                        y3="5.27703"
                        yFract="0.45463729"
                        z3="2.61888"
                        zFract="0.90015762"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.97332"
                        xFract="0.33140494"
                        y3="4.09417"
                        yFract="0.35906981"
                        z3="1.90605"
                        zFract="0.63016948"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.98699"
                        xFract="0.30815818"
                        y3="5.83995"
                        yFract="0.52925266"
                        z3="1.7000"
                        zFract="0.56918613"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.1866"
                        xFract="0.2848618"
                        y3="4.71053"
                        yFract="0.42161136"
                        z3="0.38175"
                        zFract="0.2810188"/>
                  <atom elementType="F"
                        id="a20"
                        x3="11.79085"
                        xFract="0.8052439"
                        y3="6.71191"
                        yFract="0.55488346"
                        z3="-0.5194"
                        zFract="0.470139"/>
                  <atom elementType="N"
                        id="a21"
                        x3="4.40371"
                        xFract="0.33667028"
                        y3="4.85184"
                        yFract="0.43065816"
                        z3="1.37001"
                        zFract="0.52257325"/>
                  <atom elementType="I"
                        id="a22"
                        x3="3.77884"
                        xFract="0.30757895"
                        y3="7.74882"
                        yFract="0.71396479"
                        z3="2.59338"
                        zFract="0.75158575"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
               </bondArray>
               <formula concise="C8H11FIN">
                  <atomArray count="8 11 1 1 1" elementType="C H F I N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">255.9951732</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
