<?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 Jun 30 2017 19:19:18) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">MareNostrum4</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-05-13T15:13:34.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="8.50107425"
                        xFract="0.34004297"
                        y3="20.08451175"
                        yFract="0.80338047"
                        z3="15.5214475"
                        zFract="0.6208579"/>
                  <atom elementType="H"
                        id="a2"
                        x3="7.62446425"
                        xFract="0.30497857"
                        y3="20.82350175"
                        yFract="0.83294007"
                        z3="16.8506975"
                        zFract="0.6740279"/>
                  <atom elementType="H"
                        id="a3"
                        x3="9.58926425"
                        xFract="0.38357057"
                        y3="21.38764175"
                        yFract="0.85550567"
                        z3="18.0374175"
                        zFract="0.7214967"/>
                  <atom elementType="H"
                        id="a4"
                        x3="9.86665425"
                        xFract="0.39466617"
                        y3="21.79960175"
                        yFract="0.87198407"
                        z3="16.3654775"
                        zFract="0.6546191"/>
                  <atom elementType="H"
                        id="a5"
                        x3="10.90472425"
                        xFract="0.43618897"
                        y3="19.26491175"
                        yFract="0.77059647"
                        z3="16.3560775"
                        zFract="0.6542431"/>
                  <atom elementType="H"
                        id="a6"
                        x3="12.49969425"
                        xFract="0.49998777"
                        y3="21.70731175"
                        yFract="0.86829247"
                        z3="17.2519875"
                        zFract="0.6900795"/>
                  <atom elementType="H"
                        id="a7"
                        x3="11.93418425"
                        xFract="0.47736737"
                        y3="21.45047175"
                        yFract="0.85801887"
                        z3="15.6215475"
                        zFract="0.6248619"/>
                  <atom elementType="H"
                        id="a8"
                        x3="13.82637425"
                        xFract="0.55305497"
                        y3="20.51357175"
                        yFract="0.82054287"
                        z3="15.1241775"
                        zFract="0.6049671"/>
                  <atom elementType="H"
                        id="a9"
                        x3="14.45803425"
                        xFract="0.57832137"
                        y3="20.42052175"
                        yFract="0.81682087"
                        z3="18.0944475"
                        zFract="0.7237779"/>
                  <atom elementType="H"
                        id="a10"
                        x3="14.87725425"
                        xFract="0.59509017"
                        y3="21.62613175"
                        yFract="0.86504527"
                        z3="16.8966175"
                        zFract="0.6758647"/>
                  <atom elementType="H"
                        id="a11"
                        x3="16.14570425"
                        xFract="0.64582817"
                        y3="19.56120175"
                        yFract="0.78244807"
                        z3="15.7119875"
                        zFract="0.6284795"/>
                  <atom elementType="H"
                        id="a12"
                        x3="17.19320425"
                        xFract="0.68772817"
                        y3="21.15091175"
                        yFract="0.84603647"
                        z3="18.1133475"
                        zFract="0.7245339"/>
                  <atom elementType="H"
                        id="a13"
                        x3="17.08912425"
                        xFract="0.68356497"
                        y3="21.69486175"
                        yFract="0.86779447"
                        z3="16.4494975"
                        zFract="0.6579799"/>
                  <atom elementType="H"
                        id="a14"
                        x3="18.70818425"
                        xFract="0.74832737"
                        y3="19.76961175"
                        yFract="0.79078447"
                        z3="15.8271975"
                        zFract="0.6330879"/>
                  <atom elementType="H"
                        id="a15"
                        x3="19.31281425"
                        xFract="0.77251257"
                        y3="22.17240175"
                        yFract="0.88689607"
                        z3="15.8334975"
                        zFract="0.6333399"/>
                  <atom elementType="H"
                        id="a16"
                        x3="20.65690425"
                        xFract="0.82627617"
                        y3="21.20244175"
                        yFract="0.84809767"
                        z3="16.4427675"
                        zFract="0.6577107"/>
                  <atom elementType="H"
                        id="a17"
                        x3="19.64035425"
                        xFract="0.78561417"
                        y3="22.11060175"
                        yFract="0.88442407"
                        z3="17.5757875"
                        zFract="0.7030315"/>
                  <atom elementType="H"
                        id="a18"
                        x3="9.02603425"
                        xFract="0.36104137"
                        y3="18.10575175"
                        yFract="0.72423007"
                        z3="16.8714375"
                        zFract="0.6748575"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.29998425"
                        xFract="0.29199937"
                        y3="18.43421175"
                        yFract="0.73736847"
                        z3="16.9629075"
                        zFract="0.6785163"/>
                  <atom elementType="H"
                        id="a20"
                        x3="8.34330425"
                        xFract="0.33373217"
                        y3="18.86810175"
                        yFract="0.75472407"
                        z3="18.3269275"
                        zFract="0.7330771"/>
                  <atom elementType="H"
                        id="a21"
                        x3="11.01329425"
                        xFract="0.44053177"
                        y3="20.23655175"
                        yFract="0.80946207"
                        z3="19.2394675"
                        zFract="0.7695787"/>
                  <atom elementType="H"
                        id="a22"
                        x3="12.38416425"
                        xFract="0.49536657"
                        y3="19.32552175"
                        yFract="0.77302087"
                        z3="18.6253475"
                        zFract="0.7450139"/>
                  <atom elementType="H"
                        id="a23"
                        x3="10.77984425"
                        xFract="0.43119377"
                        y3="18.60404175"
                        yFract="0.74416167"
                        z3="18.6066275"
                        zFract="0.7442651"/>
                  <atom elementType="H"
                        id="a24"
                        x3="13.13982425"
                        xFract="0.52559297"
                        y3="18.12647175"
                        yFract="0.72505887"
                        z3="16.8871875"
                        zFract="0.6754875"/>
                  <atom elementType="H"
                        id="a25"
                        x3="14.25672425"
                        xFract="0.57026897"
                        y3="18.16295175"
                        yFract="0.72651807"
                        z3="15.5191575"
                        zFract="0.6207663"/>
                  <atom elementType="H"
                        id="a26"
                        x3="12.55081425"
                        xFract="0.50203257"
                        y3="18.41820175"
                        yFract="0.73672807"
                        z3="15.2419875"
                        zFract="0.6096795"/>
                  <atom elementType="H"
                        id="a27"
                        x3="16.49470425"
                        xFract="0.65978817"
                        y3="18.77454175"
                        yFract="0.75098167"
                        z3="18.6423475"
                        zFract="0.7456939"/>
                  <atom elementType="H"
                        id="a28"
                        x3="16.89849425"
                        xFract="0.67593977"
                        y3="17.85364175"
                        yFract="0.71414567"
                        z3="17.1709475"
                        zFract="0.6868379"/>
                  <atom elementType="H"
                        id="a29"
                        x3="15.23559425"
                        xFract="0.60942377"
                        y3="18.01812175"
                        yFract="0.72072487"
                        z3="17.6822375"
                        zFract="0.7072895"/>
                  <atom elementType="H"
                        id="a30"
                        x3="19.09369425"
                        xFract="0.76374777"
                        y3="19.81010175"
                        yFract="0.79240407"
                        z3="18.8728375"
                        zFract="0.7549135"/>
                  <atom elementType="H"
                        id="a31"
                        x3="20.34038425"
                        xFract="0.81361537"
                        y3="19.25140175"
                        yFract="0.77005607"
                        z3="17.7472275"
                        zFract="0.7098891"/>
                  <atom elementType="H"
                        id="a32"
                        x3="18.82165425"
                        xFract="0.75286617"
                        y3="18.39461175"
                        yFract="0.73578447"
                        z3="17.8428775"
                        zFract="0.7137151"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.49177425"
                        xFract="0.33967097"
                        y3="20.19545175"
                        yFract="0.80781807"
                        z3="16.6126475"
                        zFract="0.6645059"/>
                  <atom elementType="C"
                        id="a34"
                        x3="9.76007425"
                        xFract="0.39040297"
                        y3="20.94629175"
                        yFract="0.83785167"
                        z3="17.0474975"
                        zFract="0.6818999"/>
                  <atom elementType="C"
                        id="a35"
                        x3="8.28577425"
                        xFract="0.33143097"
                        y3="18.82475175"
                        yFract="0.75299007"
                        z3="17.2358175"
                        zFract="0.6894327"/>
                  <atom elementType="C"
                        id="a36"
                        x3="11.05665425"
                        xFract="0.44226617"
                        y3="20.09766175"
                        yFract="0.80390647"
                        z3="17.0487975"
                        zFract="0.6819519"/>
                  <atom elementType="C"
                        id="a37"
                        x3="12.26033425"
                        xFract="0.49041337"
                        y3="20.91854175"
                        yFract="0.83674167"
                        z3="16.5257675"
                        zFract="0.6610307"/>
                  <atom elementType="C"
                        id="a38"
                        x3="11.32651425"
                        xFract="0.45306057"
                        y3="19.53975175"
                        yFract="0.78159007"
                        z3="18.4544875"
                        zFract="0.7381795"/>
                  <atom elementType="C"
                        id="a39"
                        x3="13.55452425"
                        xFract="0.54218097"
                        y3="20.13870175"
                        yFract="0.80554807"
                        z3="16.1226275"
                        zFract="0.6449051"/>
                  <atom elementType="C"
                        id="a40"
                        x3="14.73789425"
                        xFract="0.58951577"
                        y3="20.54556175"
                        yFract="0.82182247"
                        z3="17.0405775"
                        zFract="0.6816231"/>
                  <atom elementType="C"
                        id="a41"
                        x3="13.36366425"
                        xFract="0.53454657"
                        y3="18.63088175"
                        yFract="0.74523527"
                        z3="15.9434575"
                        zFract="0.6377383"/>
                  <atom elementType="C"
                        id="a42"
                        x3="16.09073425"
                        xFract="0.64362937"
                        y3="19.82817175"
                        yFract="0.79312687"
                        z3="16.7766175"
                        zFract="0.6710647"/>
                  <atom elementType="C"
                        id="a43"
                        x3="17.25891425"
                        xFract="0.69035657"
                        y3="20.80551175"
                        yFract="0.83222047"
                        z3="17.0715675"
                        zFract="0.6828627"/>
                  <atom elementType="C"
                        id="a44"
                        x3="16.18493425"
                        xFract="0.64739737"
                        y3="18.55204175"
                        yFract="0.74208167"
                        z3="17.6149975"
                        zFract="0.7045999"/>
                  <atom elementType="C"
                        id="a45"
                        x3="18.69493425"
                        xFract="0.74779737"
                        y3="20.30742175"
                        yFract="0.81229687"
                        z3="16.7851775"
                        zFract="0.6714071"/>
                  <atom elementType="C"
                        id="a46"
                        x3="19.62953425"
                        xFract="0.78518137"
                        y3="21.51896175"
                        yFract="0.86075847"
                        z3="16.6521975"
                        zFract="0.6660879"/>
                  <atom elementType="C"
                        id="a47"
                        x3="19.26123425"
                        xFract="0.77044937"
                        y3="19.39161175"
                        yFract="0.77566447"
                        z3="17.8736175"
                        zFract="0.7149447"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a43 a45" order="S"/>
                  <bond atomRefs2="a45 a46" order="S"/>
                  <bond atomRefs2="a45 a47" order="S"/>
               </bondArray>
               <formula concise="C15H32">
                  <atomArray count="15 32" elementType="C H"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</scalar>
               </property>
            </molecule>
            <parameterList>
               <parameter dictRef="v:nwrite">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:ispin">
                  <scalar dataType="xsd:integer">1</scalar>
               </parameter>
               <parameter dictRef="v:energyCutoff">
                  <scalar dataType="xsd:integer" units="nonsi:electronvolt">450</scalar>
               </parameter>
               <parameter dictRef="v:ediff">
                  <scalar dataType="xsd:double">0.1E-04</scalar>
               </parameter>
               <parameter dictRef="v:ediffg">
                  <scalar dataType="xsd:double">-.2E-01</scalar>
               </parameter>
               <parameter dictRef="v:ibrion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
               <parameter dictRef="v:potim">
                  <scalar dataType="xsd:double">0.1500</scalar>
               </parameter>
               <parameter dictRef="cc:temp">
                  <scalar dataType="xsd:double" units="si:k">0.0</scalar>
               </parameter>
               <parameter dictRef="v:nelect">
                  <scalar dataType="xsd:double">92.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">4</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="2">PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002</array>
                  <array dictRef="cc:atomType" size="2">H C</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="2">1.00 12.01</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="2">1.00 4.00</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">32 15</array>
               </module>
               <module cmlx:templateRef="kpoints"
                       dictRef="cc:userDefinedModule"
                       id="vasp.kpoints">
                  <scalar dataType="xsd:string" dictRef="v:comment">K-POINTS</scalar>
                  <scalar dataType="xsd:integer" dictRef="v:kpointnum">0</scalar>
                  <scalar dataType="xsd:string" dictRef="v:meshScheme">Gamma</scalar>
                  <array dataType="xsd:integer" dictRef="v:subdivisionN" size="3">1 1 1</array>
                  <array dataType="xsd:double" dictRef="v:shiftS" size="3">0 0 0</array>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="eigenvalues">
                  <list id="spin">
                     <scalar dataType="xsd:integer" dictRef="cc:spin">1</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="96">-20.3906 -20.0378 -19.4859 -18.7947 -18.1817 -16.8711 -16.6867 -16.5534 -16.3652 -16.2630 -14.6537 -13.9222 -13.5184 -13.4482 -13.1294 -11.3504 -11.2551 -11.1453 -10.9504 -10.7601 -10.6449 -10.4482 -10.2455 -9.8656 -9.5491 -9.4938 -9.3663 -9.2284 -9.0596 -8.9242 -8.8503 -8.8111 -8.5805 -8.3543 -8.2099 -8.1494 -7.9070 -7.7543 -7.5701 -7.5183 -7.3819 -7.3227 -7.2470 -7.1830 -6.8454 -6.5265 -0.5940 -0.3774 -0.2944 -0.2242 -0.1023 -0.0063 0.0486 0.0937 0.2029 0.2728 0.3001 0.3199 0.3321 0.3332 0.3943 0.3996 0.4126 0.4100 0.4419 0.4678 0.5790 0.5952 0.6062 0.6154 0.6069 0.6059 0.6175 0.6512 0.6543 0.6790 0.6939 0.7226 0.8140 0.8407 0.8663 0.8742 0.9064 0.9288 0.9470 1.0155 1.0417 1.0509 1.0711 1.1010 1.1558 1.2015 1.2023 1.2119 1.2400 1.4282</array>
                     <array dataType="xsd:double" dictRef="cc:occup" size="96">2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="141"
                          dataType="xsd:double"
                          dictRef="cc:force"
                          rows="2"
                          units="nonsi2:ev.angstrom-1">0.012520 -0.020209 -0.213435 -0.135000 0.143286 -0.026329 0.079873 -0.019478 0.228711 0.119889 0.133262 -0.114167 -0.029787 -0.204190 -0.122349 0.091428 0.045608 0.166645 -0.203920 0.080547 -0.056419 0.086922 0.034513 -0.076535 -0.049037 -0.108102 0.158176 -0.040194 0.107697 0.013440 -0.032924 -0.025669 -0.196075 0.019414 -0.040522 0.183895 -0.028680 0.129421 -0.085505 -0.100725 -0.104089 -0.152142 -0.100762 0.178073 -0.129149 0.173972 -0.079833 0.007802 -0.031039 0.063119 0.158213 0.195765 -0.117549 0.051226 -0.167064 -0.098719 -0.010057 0.030237 -0.032431 0.233211 -0.054818 0.193226 0.041882 0.257572 -0.073848 -0.071006 -0.146184 -0.134802 0.123165 -0.100982 -0.108480 0.162879 0.236786 0.014819 0.010915 -0.202688 0.021954 -0.071543 0.138979 0.078930 0.121430 0.255773 -0.141858 0.066499 -0.323863 -0.039929 -0.084668 -0.049576 0.111731 0.135198 0.203620 0.077250 -0.056695 -0.186980 -0.198385 0.102077 0.076202 0.113624 0.028594 -0.088295 -0.127518 -0.223173 -0.091397 -0.034788 -0.037965 0.207022 0.672002 0.227943 -0.215722 -0.244905 -0.330541 0.019726 -0.294196 -0.092242 0.255033 0.197143 0.198311 0.072700 -0.203095 -0.370061 0.019104 0.052185 0.043764 -0.160543 0.467324 0.523593 -0.040494 -0.389205 -0.437322 0.103966 -0.177062 -0.129180 0.073476 0.388973 0.390340 -0.110314 -0.073204 -0.168061 -0.038989 -0.212624 -0.123290 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000</matrix>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:energies">
                  <module cmlx:templateRef="energies">
                     <array dataType="xsd:double"
                            dictRef="cc:freeEnergy"
                            size="1"
                            units="nonsi:electronvolt">-256.25239953</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-256.25239953</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-256.25239953</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">-6.3511</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.9018889E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">25.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="H"
                        id="a1"
                        x3="8.72242128"
                        xFract="0.34889685"
                        y3="19.7992353"
                        yFract="0.79196941"
                        z3="15.60767258"
                        zFract="0.6243069"/>
                  <atom elementType="H"
                        id="a2"
                        x3="7.72777028"
                        xFract="0.30911081"
                        y3="20.83510883"
                        yFract="0.83340435"
                        z3="16.63693842"
                        zFract="0.66547754"/>
                  <atom elementType="H"
                        id="a3"
                        x3="9.71203937"
                        xFract="0.38848157"
                        y3="21.37159733"
                        yFract="0.85486389"
                        z3="18.05089822"
                        zFract="0.72203593"/>
                  <atom elementType="H"
                        id="a4"
                        x3="9.94454554"
                        xFract="0.39778182"
                        y3="21.80779167"
                        yFract="0.87231167"
                        z3="16.35684967"
                        zFract="0.65427399"/>
                  <atom elementType="H"
                        id="a5"
                        x3="10.94596574"
                        xFract="0.43783863"
                        y3="19.20613891"
                        yFract="0.76824556"
                        z3="16.40749345"
                        zFract="0.65629974"/>
                  <atom elementType="H"
                        id="a6"
                        x3="12.46442056"
                        xFract="0.49857682"
                        y3="21.82357744"
                        yFract="0.8729431"
                        z3="16.83873779"
                        zFract="0.67354951"/>
                  <atom elementType="H"
                        id="a7"
                        x3="11.84961055"
                        xFract="0.47398442"
                        y3="21.19899686"
                        yFract="0.84795987"
                        z3="15.30554143"
                        zFract="0.61222166"/>
                  <atom elementType="H"
                        id="a8"
                        x3="14.07079391"
                        xFract="0.56283176"
                        y3="20.70425528"
                        yFract="0.82817021"
                        z3="15.16222146"
                        zFract="0.60648886"/>
                  <atom elementType="H"
                        id="a9"
                        x3="14.22987179"
                        xFract="0.56919487"
                        y3="19.82408425"
                        yFract="0.79296337"
                        z3="18.07988359"
                        zFract="0.72319534"/>
                  <atom elementType="H"
                        id="a10"
                        x3="14.68550059"
                        xFract="0.58742002"
                        y3="21.3871455"
                        yFract="0.85548582"
                        z3="17.40729881"
                        zFract="0.69629195"/>
                  <atom elementType="H"
                        id="a11"
                        x3="16.12394516"
                        xFract="0.64495781"
                        y3="19.72071932"
                        yFract="0.78882877"
                        z3="15.74677595"
                        zFract="0.62987104"/>
                  <atom elementType="H"
                        id="a12"
                        x3="17.0415516"
                        xFract="0.68166206"
                        y3="20.80748201"
                        yFract="0.83229928"
                        z3="18.45088283"
                        zFract="0.73803531"/>
                  <atom elementType="H"
                        id="a13"
                        x3="16.8934085"
                        xFract="0.67573634"
                        y3="21.72038691"
                        yFract="0.86881548"
                        z3="16.94673655"
                        zFract="0.67786946"/>
                  <atom elementType="H"
                        id="a14"
                        x3="18.49486693"
                        xFract="0.73979468"
                        y3="19.65925346"
                        yFract="0.78637014"
                        z3="16.07788291"
                        zFract="0.64311532"/>
                  <atom elementType="H"
                        id="a15"
                        x3="18.91166213"
                        xFract="0.75646649"
                        y3="22.09172675"
                        yFract="0.88366907"
                        z3="15.72377989"
                        zFract="0.6289512"/>
                  <atom elementType="H"
                        id="a16"
                        x3="20.40305149"
                        xFract="0.81612206"
                        y3="21.26948593"
                        yFract="0.85077944"
                        z3="16.26088504"
                        zFract="0.6504354"/>
                  <atom elementType="H"
                        id="a17"
                        x3="19.46295557"
                        xFract="0.77851822"
                        y3="22.25259192"
                        yFract="0.89010368"
                        z3="17.40934865"
                        zFract="0.69637395"/>
                  <atom elementType="H"
                        id="a18"
                        x3="9.12958589"
                        xFract="0.36518344"
                        y3="18.23682863"
                        yFract="0.72947315"
                        z3="17.54058578"
                        zFract="0.70162343"/>
                  <atom elementType="H"
                        id="a19"
                        x3="7.39024977"
                        xFract="0.29560999"
                        y3="18.43254957"
                        yFract="0.73730198"
                        z3="17.23035218"
                        zFract="0.68921409"/>
                  <atom elementType="H"
                        id="a20"
                        x3="8.15377334"
                        xFract="0.32615093"
                        y3="19.28371312"
                        yFract="0.77134852"
                        z3="18.5958284"
                        zFract="0.74383314"/>
                  <atom elementType="H"
                        id="a21"
                        x3="11.91561763"
                        xFract="0.47662471"
                        y3="20.51614581"
                        yFract="0.82064583"
                        z3="19.00520252"
                        zFract="0.7602081"/>
                  <atom elementType="H"
                        id="a22"
                        x3="12.35734457"
                        xFract="0.49429378"
                        y3="18.90542299"
                        yFract="0.75621692"
                        z3="18.39095811"
                        zFract="0.73563832"/>
                  <atom elementType="H"
                        id="a23"
                        x3="10.6966291"
                        xFract="0.42786516"
                        y3="19.22038486"
                        yFract="0.76881539"
                        z3="18.94364621"
                        zFract="0.75774585"/>
                  <atom elementType="H"
                        id="a24"
                        x3="13.03022718"
                        xFract="0.52120909"
                        y3="18.09387696"
                        yFract="0.72375508"
                        z3="16.38877315"
                        zFract="0.65555093"/>
                  <atom elementType="H"
                        id="a25"
                        x3="14.3408873"
                        xFract="0.57363549"
                        y3="18.28094444"
                        yFract="0.73123778"
                        z3="15.20097337"
                        zFract="0.60803893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="12.66545991"
                        xFract="0.5066184"
                        y3="18.66621381"
                        yFract="0.74664855"
                        z3="14.74398571"
                        zFract="0.58975943"/>
                  <atom elementType="H"
                        id="a27"
                        x3="16.20599453"
                        xFract="0.64823978"
                        y3="18.35540727"
                        yFract="0.73421629"
                        z3="18.49504669"
                        zFract="0.73980187"/>
                  <atom elementType="H"
                        id="a28"
                        x3="17.16599368"
                        xFract="0.68663975"
                        y3="17.90460423"
                        yFract="0.71618417"
                        z3="17.0630029"
                        zFract="0.68252012"/>
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                        id="a29"
                        x3="15.4003272"
                        xFract="0.61601309"
                        y3="17.67686466"
                        yFract="0.70707459"
                        z3="17.06135755"
                        zFract="0.6824543"/>
                  <atom elementType="H"
                        id="a30"
                        x3="19.41279321"
                        xFract="0.77651173"
                        y3="20.21868876"
                        yFract="0.80874755"
                        z3="18.95423189"
                        zFract="0.75816928"/>
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                        id="a31"
                        x3="20.28004708"
                        xFract="0.81120188"
                        y3="19.23255517"
                        yFract="0.76930221"
                        z3="17.75208432"
                        zFract="0.71008337"/>
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                        id="a32"
                        x3="18.71660671"
                        xFract="0.74866427"
                        y3="18.67704551"
                        yFract="0.74708182"
                        z3="18.40662064"
                        zFract="0.73626483"/>
                  <atom elementType="C"
                        id="a33"
                        x3="8.59630812"
                        xFract="0.34385232"
                        y3="20.15599802"
                        yFract="0.80623992"
                        z3="16.64501257"
                        zFract="0.6658005"/>
                  <atom elementType="C"
                        id="a34"
                        x3="9.8496812"
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                        y3="20.94740543"
                        yFract="0.83789622"
                        z3="17.04043083"
                        zFract="0.68161723"/>
                  <atom elementType="C"
                        id="a35"
                        x3="8.30023245"
                        xFract="0.3320093"
                        y3="18.9605701"
                        yFract="0.7584228"
                        z3="17.5526104"
                        zFract="0.70210442"/>
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                        id="a36"
                        x3="11.15411058"
                        xFract="0.44616442"
                        y3="20.11136545"
                        yFract="0.80445462"
                        z3="17.00613306"
                        zFract="0.68024532"/>
                  <atom elementType="C"
                        id="a37"
                        x3="12.26561424"
                        xFract="0.49062457"
                        y3="20.89037925"
                        yFract="0.83561517"
                        z3="16.28051476"
                        zFract="0.65122059"/>
                  <atom elementType="C"
                        id="a38"
                        x3="11.55614163"
                        xFract="0.46224567"
                        y3="19.65737875"
                        yFract="0.78629515"
                        z3="18.41473465"
                        zFract="0.73658939"/>
                  <atom elementType="C"
                        id="a39"
                        x3="13.60703333"
                        xFract="0.54428133"
                        y3="20.17073119"
                        yFract="0.80682925"
                        z3="16.0126958"
                        zFract="0.64050783"/>
                  <atom elementType="C"
                        id="a40"
                        x3="14.61350121"
                        xFract="0.58454005"
                        y3="20.31162232"
                        yFract="0.81246489"
                        z3="17.16970922"
                        zFract="0.68678837"/>
                  <atom elementType="C"
                        id="a41"
                        x3="13.40033923"
                        xFract="0.53601357"
                        y3="18.72051316"
                        yFract="0.74882053"
                        z3="15.56233132"
                        zFract="0.62249325"/>
                  <atom elementType="C"
                        id="a42"
                        x3="16.02224353"
                        xFract="0.64088974"
                        y3="19.76257544"
                        yFract="0.79050302"
                        z3="16.84891774"
                        zFract="0.67395671"/>
                  <atom elementType="C"
                        id="a43"
                        x3="17.11807488"
                        xFract="0.684723"
                        y3="20.71838397"
                        yFract="0.82873536"
                        z3="17.35114523"
                        zFract="0.69404581"/>
                  <atom elementType="C"
                        id="a44"
                        x3="16.21127741"
                        xFract="0.6484511"
                        y3="18.34105294"
                        yFract="0.73364212"
                        z3="17.3922964"
                        zFract="0.69569186"/>
                  <atom elementType="C"
                        id="a45"
                        x3="18.56021951"
                        xFract="0.74240878"
                        y3="20.32276508"
                        yFract="0.8129106"
                        z3="16.96044305"
                        zFract="0.67841772"/>
                  <atom elementType="C"
                        id="a46"
                        x3="19.38215968"
                        xFract="0.77528639"
                        y3="21.55309001"
                        yFract="0.8621236"
                        z3="16.56070558"
                        zFract="0.66242822"/>
                  <atom elementType="C"
                        id="a47"
                        x3="19.28116064"
                        xFract="0.77124643"
                        y3="19.56110186"
                        yFract="0.78244407"
                        z3="18.07919038"
                        zFract="0.72316762"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a33" order="S"/>
                  <bond atomRefs2="a3 a34" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a36" order="S"/>
                  <bond atomRefs2="a6 a37" order="S"/>
                  <bond atomRefs2="a7 a37" order="S"/>
                  <bond atomRefs2="a8 a39" order="S"/>
                  <bond atomRefs2="a9 a40" order="S"/>
                  <bond atomRefs2="a10 a40" order="S"/>
                  <bond atomRefs2="a11 a42" order="S"/>
                  <bond atomRefs2="a12 a43" order="S"/>
                  <bond atomRefs2="a13 a43" order="S"/>
                  <bond atomRefs2="a14 a45" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a35" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a41" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a44" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a32 a47" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a39 a41" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
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                  <bond atomRefs2="a45 a46" order="S"/>
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               <formula concise="C15H32">
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               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
