<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:v="http://www.iochem-bd.org/dictionary/vasp/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="vasp.outcar">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">vasp</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string">5.4.4</scalar>
               </parameter>
               <parameter dictRef="cc:subversion">
                  <scalar dataType="xsd:string">18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex</scalar>
               </parameter>
               <parameter dictRef="v:platform">
                  <scalar dataType="xsd:string">tekla2IFC</scalar>
               </parameter>
               <parameter dictRef="cc:rundate">
                  <scalar dataType="xsd:date">2022-09-13T08:39:02.000</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <molecule id="initial">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.277160001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707870001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.284645"
                        xFract="0.1250"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="1.28464503"
                        yFract="0.16666667"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.284645"
                        xFract="0.1250"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="3.853935"
                        yFract="0.5000"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.284645"
                        xFract="0.1250"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.853935"
                        xFract="0.3750"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.423225"
                        xFract="0.6250"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.992515"
                        xFract="0.8750"
                        y3="6.42322498"
                        yFract="0.83333333"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="2.56928997"
                        yFract="0.33333333"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a22"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a23"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a24"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="5.13858003"
                        yFract="0.66666667"
                        z3="1.8167624"
                        zFract="0.09083812"/>
                  <atom elementType="Cu"
                        id="a25"
                        x3="1.2727718"
                        xFract="0.1238447"
                        y3="1.28452162"
                        yFract="0.16665066"
                        z3="3.599973"
                        zFract="0.17999865"/>
                  <atom elementType="Cu"
                        id="a26"
                        x3="3.86331332"
                        xFract="0.37591254"
                        y3="1.28275321"
                        yFract="0.16642123"
                        z3="3.5990164"
                        zFract="0.17995082"/>
                  <atom elementType="Cu"
                        id="a27"
                        x3="6.42784993"
                        xFract="0.62545002"
                        y3="1.28249361"
                        yFract="0.16638755"
                        z3="3.605619"
                        zFract="0.18028095"/>
                  <atom elementType="Cu"
                        id="a28"
                        x3="8.99040274"
                        xFract="0.87479447"
                        y3="1.28307"
                        yFract="0.16646233"
                        z3="3.6105522"
                        zFract="0.18052761"/>
                  <atom elementType="Cu"
                        id="a29"
                        x3="1.2535237"
                        xFract="0.1219718"
                        y3="3.84678518"
                        yFract="0.4990724"
                        z3="3.5799396"
                        zFract="0.17899698"/>
                  <atom elementType="Cu"
                        id="a30"
                        x3="3.86242095"
                        xFract="0.37582571"
                        y3="3.86968156"
                        yFract="0.50204292"
                        z3="3.6047414"
                        zFract="0.18023707"/>
                  <atom elementType="Cu"
                        id="a31"
                        x3="6.39102686"
                        xFract="0.62186702"
                        y3="3.87910883"
                        yFract="0.50326599"
                        z3="3.6460946"
                        zFract="0.18230473"/>
                  <atom elementType="Cu"
                        id="a32"
                        x3="8.95642583"
                        xFract="0.87148841"
                        y3="3.85445736"
                        yFract="0.50006777"
                        z3="3.6102538"
                        zFract="0.18051269"/>
                  <atom elementType="Cu"
                        id="a33"
                        x3="1.25775892"
                        xFract="0.1223839"
                        y3="6.42765978"
                        yFract="0.83390869"
                        z3="3.5861772"
                        zFract="0.17930886"/>
                  <atom elementType="Cu"
                        id="a34"
                        x3="3.85910595"
                        xFract="0.37550315"
                        y3="6.40495355"
                        yFract="0.83096284"
                        z3="3.6144706"
                        zFract="0.18072353"/>
                  <atom elementType="Cu"
                        id="a35"
                        x3="6.3907834"
                        xFract="0.62184333"
                        y3="6.40275835"
                        yFract="0.83067804"
                        z3="3.6480836"
                        zFract="0.18240418"/>
                  <atom elementType="Cu"
                        id="a36"
                        x3="8.95676128"
                        xFract="0.87152105"
                        y3="6.42366748"
                        yFract="0.83339074"
                        z3="3.609955"
                        zFract="0.18049775"/>
                  <atom elementType="Cu"
                        id="a37"
                        x3="10.27114776"
                        xFract="0.99941499"
                        y3="7.70115498"
                        yFract="0.99912881"
                        z3="5.3638518"
                        zFract="0.26819259"/>
                  <atom elementType="Cu"
                        id="a38"
                        x3="2.56754741"
                        xFract="0.24983044"
                        y3="7.70487164"
                        yFract="0.999611"
                        z3="5.3267296"
                        zFract="0.26633648"/>
                  <atom elementType="Cu"
                        id="a39"
                        x3="5.13518032"
                        xFract="0.4996692"
                        y3="0.02149047"
                        yFract="0.00278812"
                        z3="5.3678146"
                        zFract="0.26839073"/>
                  <atom elementType="Cu"
                        id="a40"
                        x3="7.70240183"
                        xFract="0.74946793"
                        y3="0.00415493"
                        yFract="0.00053905"
                        z3="5.3793878"
                        zFract="0.26896939"/>
                  <atom elementType="Cu"
                        id="a41"
                        x3="10.26535052"
                        xFract="0.9988509"
                        y3="2.5696783"
                        yFract="0.33338371"
                        z3="5.349018"
                        zFract="0.2674509"/>
                  <atom elementType="Cu"
                        id="a42"
                        x3="2.57182908"
                        xFract="0.25024706"
                        y3="2.56101866"
                        yFract="0.33226023"
                        z3="5.296395"
                        zFract="0.26481975"/>
                  <atom elementType="Cu"
                        id="a43"
                        x3="5.13913219"
                        xFract="0.50005373"
                        y3="2.53633158"
                        yFract="0.32905739"
                        z3="5.3588144"
                        zFract="0.26794072"/>
                  <atom elementType="Cu"
                        id="a44"
                        x3="7.6988818"
                        xFract="0.74912542"
                        y3="2.56771156"
                        yFract="0.33312855"
                        z3="5.3733492"
                        zFract="0.26866746"/>
                  <atom elementType="Cu"
                        id="a45"
                        x3="10.22170917"
                        xFract="0.99460446"
                        y3="5.14236089"
                        yFract="0.66715719"
                        z3="5.3438272"
                        zFract="0.26719136"/>
                  <atom elementType="Cu"
                        id="a46"
                        x3="2.45972921"
                        xFract="0.23933939"
                        y3="5.15074667"
                        yFract="0.66824514"
                        z3="5.2707788"
                        zFract="0.26353894"/>
                  <atom elementType="Cu"
                        id="a47"
                        x3="5.00382608"
                        xFract="0.48688802"
                        y3="5.12497479"
                        yFract="0.66490156"
                        z3="5.56416"
                        zFract="0.278208"/>
                  <atom elementType="Cu"
                        id="a48"
                        x3="7.6725176"
                        xFract="0.7465601"
                        y3="5.13825452"
                        yFract="0.66662444"
                        z3="5.4036954"
                        zFract="0.27018477"/>
                  <atom elementType="H"
                        id="a49"
                        x3="0.25851158"
                        xFract="0.02515399"
                        y3="2.48096495"
                        yFract="0.32187426"
                        z3="7.6354992"
                        zFract="0.38177496"/>
                  <atom elementType="H"
                        id="a50"
                        x3="9.49455519"
                        xFract="0.92385009"
                        y3="3.00655651"
                        yFract="0.39006321"
                        z3="8.9687952"
                        zFract="0.44843976"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.70438812"
                        xFract="0.06853918"
                        y3="2.07126183"
                        yFract="0.26872039"
                        z3="9.2963654"
                        zFract="0.46481827"/>
                  <atom elementType="H"
                        id="a52"
                        x3="1.06919965"
                        xFract="0.10403649"
                        y3="4.52732112"
                        yFract="0.58736345"
                        z3="9.7985256"
                        zFract="0.48992628"/>
                  <atom elementType="H"
                        id="a53"
                        x3="0.53276859"
                        xFract="0.05184006"
                        y3="4.93307172"
                        yFract="0.64000453"
                        z3="8.1550644"
                        zFract="0.40775322"/>
                  <atom elementType="H"
                        id="a54"
                        x3="2.40136932"
                        xFract="0.23366079"
                        y3="3.72833695"
                        yFract="0.48370522"
                        z3="7.1513342"
                        zFract="0.35756671"/>
                  <atom elementType="H"
                        id="a55"
                        x3="2.99909183"
                        xFract="0.29182107"
                        y3="3.17171451"
                        yFract="0.4114904"
                        z3="8.7202868"
                        zFract="0.43601434"/>
                  <atom elementType="H"
                        id="a56"
                        x3="3.41000526"
                        xFract="0.33180424"
                        y3="5.58450189"
                        yFract="0.72451947"
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                        zFract="0.46901569"/>
                  <atom elementType="H"
                        id="a57"
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                        z3="7.7932094"
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                  <atom elementType="H"
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                        xFract="0.50105472"
                        y3="4.37240441"
                        yFract="0.56726494"
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                  <atom elementType="H"
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                  <atom elementType="C"
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                        x3="0.26546603"
                        xFract="0.02583068"
                        y3="2.86436944"
                        yFract="0.37161621"
                        z3="8.6731826"
                        zFract="0.43365913"/>
                  <atom elementType="C"
                        id="a61"
                        x3="1.05247769"
                        xFract="0.10240939"
                        y3="4.16445895"
                        yFract="0.54028661"
                        z3="8.7585248"
                        zFract="0.43792624"/>
                  <atom elementType="C"
                        id="a62"
                        x3="2.48095555"
                        xFract="0.24140478"
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                        yFract="0.52097739"
                        z3="8.2274188"
                        zFract="0.41137094"/>
                  <atom elementType="C"
                        id="a63"
                        x3="3.30318066"
                        xFract="0.32140987"
                        y3="5.29366877"
                        yFract="0.6867875"
                        z3="8.3210316"
                        zFract="0.41605158"/>
                  <atom elementType="N"
                        id="a64"
                        x3="4.64984195"
                        xFract="0.45244425"
                        y3="5.17681784"
                        yFract="0.67162755"
                        z3="7.6934024"
                        zFract="0.38467012"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a17" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
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                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
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                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
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                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
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                  <bond atomRefs2="a11 a24" order="S"/>
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                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
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                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
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                  <bond atomRefs2="a19 a27" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a20 a27" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a29" order="S"/>
                  <bond atomRefs2="a22 a30" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a31" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a24 a32" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a29" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
                  <bond atomRefs2="a26 a30" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a27 a43" order="S"/>
                  <bond atomRefs2="a27 a39" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a31" order="S"/>
                  <bond atomRefs2="a28 a40" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a42" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a30 a46" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a47" order="S"/>
                  <bond atomRefs2="a30 a43" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a48" order="S"/>
                  <bond atomRefs2="a31 a47" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
                  <bond atomRefs2="a31 a44" order="S"/>
                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
                  <bond atomRefs2="a32 a48" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a44" order="S"/>
                  <bond atomRefs2="a33 a38" order="S"/>
                  <bond atomRefs2="a33 a46" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a34 a38" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a37 a45" order="S"/>
                  <bond atomRefs2="a38 a46" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a44" order="S"/>
                  <bond atomRefs2="a41 a45" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
                  <bond atomRefs2="a57 a63" order="S"/>
                  <bond atomRefs2="a58 a64" order="S"/>
                  <bond atomRefs2="a59 a64" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="C4H11Cu48N">
                  <atomArray count="4 11 48 1" elementType="C H Cu N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3112.2574999999974</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">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">560.0000</scalar>
               </parameter>
               <parameter dictRef="v:nupdown">
                  <scalar dataType="xsd:double">-1.0000</scalar>
               </parameter>
               <parameter dictRef="v:ismear">
                  <scalar dataType="xsd:integer">0</scalar>
               </parameter>
               <parameter dictRef="v:sigma">
                  <scalar dataType="xsd:double">0.03</scalar>
               </parameter>
               <parameter dictRef="v:ldipol">
                  <scalar dataType="xsd:string">T</scalar>
               </parameter>
               <parameter dictRef="v:idipol">
                  <scalar dataType="xsd:integer">3</scalar>
               </parameter>
               <parameter dictRef="v:gga">
                  <scalar dataType="xsd:string">PE</scalar>
               </parameter>
               <parameter dictRef="v:lexch">
                  <scalar dataType="xsd:string">8</scalar>
               </parameter>
               <parameter dictRef="v:voskown">
                  <scalar dataType="xsd:string">0</scalar>
               </parameter>
               <parameter dictRef="v:lhfcalc">
                  <scalar dataType="xsd:boolean">false</scalar>
               </parameter>
               <parameter dictRef="v:lhfone">
                  <scalar dataType="xsd:string">F</scalar>
               </parameter>
               <parameter dictRef="v:aexx">
                  <scalar dataType="xsd:double">0.0000</scalar>
               </parameter>
               <parameter dictRef="v:vdwversion">
                  <scalar dataType="xsd:integer">2</scalar>
               </parameter>
            </parameterList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="potcar" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:string"
                         delimiter="|"
                         dictRef="v:pseudopotential"
                         size="4">PAW_PBE Cu 22Jun2005|PAW_PBE H 15Jun2001|PAW_PBE C 08Apr2002|PAW_PBE N 08Apr2002</array>
                  <array dictRef="cc:atomType" size="4">Cu H C N</array>
                  <array dataType="xsd:double" dictRef="cc:mass" size="4">63.546 1.000 12.011 14.001</array>
                  <array dataType="xsd:double" dictRef="cc:valence" size="4">11.000 1.000 4.000 5.000</array>
                  <array dataType="xsd:integer" dictRef="cc:atomcount" size="4">48 11 4 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="5">1 2 3 4 5</array>
                     <array dataType="xsd:double" dictRef="cc:eigen" size="1680">-18.7851 -15.5433 -13.5766 -11.3515 -10.2454 -8.5530 -8.1958 -8.0475 -7.1765 -6.7719 -6.7432 -6.5327 -6.4416 -6.0856 -5.7957 -5.7811 -5.3074 -5.2933 -5.0935 -4.9304 -4.7698 -4.7629 -4.7549 -4.7356 -4.6801 -4.6633 -4.5367 -4.3435 -4.2886 -4.1539 -4.1240 -3.9875 -3.8906 -3.8757 -3.8550 -3.8482 -3.8444 -3.8284 -3.8235 -3.8139 -3.8106 -3.8087 -3.7911 -3.7676 -3.7082 -3.6615 -3.6524 -3.5813 -3.5735 -3.5566 -3.5495 -3.5417 -3.5187 -3.5180 -3.4788 -3.3837 -3.3721 -3.3652 -3.3636 -3.3591 -3.3557 -3.3545 -3.3502 -3.3404 -3.3035 -3.3017 -3.2730 -3.1761 -3.1701 -3.1686 -3.1594 -3.1573 -3.1457 -3.1443 -3.0967 -3.0930 -3.0527 -3.0450 -2.9453 -2.9426 -2.8775 -2.8711 -2.8502 -2.8462 -2.8373 -2.8241 -2.7773 -2.7652 -2.7474 -2.7463 -2.7374 -2.7287 -2.6935 -2.6912 -2.6884 -2.6829 -2.6414 -2.6354 -2.6141 -2.6077 -2.6018 -2.5668 -2.5586 -2.5521 -2.5496 -2.5332 -2.5277 -2.5144 -2.5041 -2.4278 -2.4105 -2.4013 -2.3895 -2.3876 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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">-254.43998715</array>
                     <array dataType="xsd:double"
                            dictRef="v:noEntropyEnergy"
                            size="1"
                            units="nonsi:electronvolt">-254.42809352</array>
                     <array dataType="xsd:double"
                            dictRef="cc:e0"
                            size="1"
                            units="nonsi:electronvolt">-254.43404034</array>
                     <array dataType="xsd:double"
                            dictRef="v:efermi"
                            size="1"
                            units="nonsi:electronvolt">0.5648</array>
                     <array dataType="xsd:double"
                            dictRef="cc:deltaEnergy"
                            size="1"
                            units="nonsi:electronvolt">0.5585288E-04</array>
                  </module>
               </property>
            </propertyList>
            <molecule id="final">
               <crystal>
                  <scalar id="sc1" title="a" units="nonsi:angstrom">10.277160001</scalar>
                  <scalar id="sc2" title="b" units="nonsi:angstrom">7.707870001</scalar>
                  <scalar id="sc3" title="c" units="nonsi:angstrom">20.0</scalar>
                  <scalar id="sc4" title="alpha" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc5" title="beta" units="nonsi:degree">90.0</scalar>
                  <scalar id="sc6" title="gamma" units="nonsi:degree">90.0</scalar>
               </crystal>
               <atomArray>
                  <atom elementType="Cu"
                        id="a1"
                        x3="1.28465"
                        xFract="0.12500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a2"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a3"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a4"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="1.28465"
                        yFract="0.16666732"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a5"
                        x3="1.28465"
                        xFract="0.12500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a6"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a7"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a8"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="3.85394"
                        yFract="0.50000065"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a9"
                        x3="1.28465"
                        xFract="0.12500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a10"
                        x3="3.85394"
                        xFract="0.37500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a11"
                        x3="6.42323"
                        xFract="0.62500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a12"
                        x3="8.99252"
                        xFract="0.87500049"
                        y3="6.42323"
                        yFract="0.83333398"
                        z3="0.0000"
                        zFract="0.0000"/>
                  <atom elementType="Cu"
                        id="a13"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a14"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a15"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a16"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="0.0000"
                        yFract="0.0000"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a17"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a18"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a19"
                        x3="5.13858"
                        xFract="0.5000"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a20"
                        x3="7.70787"
                        xFract="0.7500"
                        y3="2.56929"
                        yFract="0.33333333"
                        z3="1.81676"
                        zFract="0.090838"/>
                  <atom elementType="Cu"
                        id="a21"
                        x3="0.0000"
                        xFract="0.0000"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
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                        id="a22"
                        x3="2.56929"
                        xFract="0.2500"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
                        zFract="0.090838"/>
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                        x3="5.13858"
                        xFract="0.5000"
                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
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                        x3="7.70787"
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                        y3="5.13858"
                        yFract="0.66666667"
                        z3="1.81676"
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                        x3="1.27419"
                        xFract="0.1239827"
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                        yFract="0.16643638"
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                        zFract="0.1806305"/>
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                        x3="3.85083"
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                        y3="1.28481"
                        yFract="0.16668807"
                        z3="3.60341"
                        zFract="0.1801705"/>
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                        y3="1.28614"
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                        z3="3.60602"
                        zFract="0.180301"/>
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                        x3="8.9974"
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                        z3="3.61504"
                        zFract="0.180752"/>
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                        id="a29"
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                        z3="3.60702"
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                        x3="3.87218"
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                        yFract="0.50261745"
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                        yFract="0.50271216"
                        z3="3.63879"
                        zFract="0.1819395"/>
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                        x3="8.98866"
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                        y3="3.84924"
                        yFract="0.49939088"
                        z3="3.61136"
                        zFract="0.180568"/>
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                        id="a33"
                        x3="1.27926"
                        xFract="0.12447602"
                        y3="6.42708"
                        yFract="0.83383347"
                        z3="3.60518"
                        zFract="0.180259"/>
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                        yFract="0.83081318"
                        z3="3.63675"
                        zFract="0.1818375"/>
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                        z3="3.6380"
                        zFract="0.1819"/>
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                        z3="3.6107"
                        zFract="0.180535"/>
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                        id="a37"
                        x3="-0.00112"
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                        z3="5.38032"
                        zFract="0.269016"/>
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                        y3="-0.00232"
                        yFract="-0.00030099"
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                        zFract="0.2681555"/>
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                        z3="5.35767"
                        zFract="0.2678835"/>
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                        y3="0.00014"
                        yFract="0.00001816"
                        z3="5.37102"
                        zFract="0.268551"/>
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                        yFract="0.3333009"
                        z3="5.38183"
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                        z3="5.35058"
                        zFract="0.267529"/>
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                        z3="5.36407"
                        zFract="0.2682035"/>
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                        y3="2.57049"
                        yFract="0.33348902"
                        z3="5.3720"
                        zFract="0.2686"/>
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                        x3="10.27139"
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                        y3="5.13837"
                        yFract="0.66663942"
                        z3="5.37705"
                        zFract="0.2688525"/>
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                  <bond atomRefs2="a31 a32" order="S"/>
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                  <bond atomRefs2="a32 a36" order="S"/>
                  <bond atomRefs2="a32 a45" order="S"/>
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                  <bond atomRefs2="a33 a37" order="S"/>
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                  <bond atomRefs2="a34 a47" order="S"/>
                  <bond atomRefs2="a34 a46" order="S"/>
                  <bond atomRefs2="a35 a48" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
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                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a45" order="S"/>
                  <bond atomRefs2="a38 a42" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
                  <bond atomRefs2="a39 a40" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a41 a42" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a42 a43" order="S"/>
                  <bond atomRefs2="a43 a44" order="S"/>
                  <bond atomRefs2="a43 a47" order="S"/>
                  <bond atomRefs2="a44 a48" order="S"/>
                  <bond atomRefs2="a45 a48" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a64" order="S"/>
                  <bond atomRefs2="a49 a60" order="S"/>
                  <bond atomRefs2="a51 a60" order="S"/>
                  <bond atomRefs2="a52 a61" order="S"/>
                  <bond atomRefs2="a53 a61" order="S"/>
                  <bond atomRefs2="a54 a62" order="S"/>
                  <bond atomRefs2="a55 a62" order="S"/>
                  <bond atomRefs2="a56 a63" order="S"/>
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                  <bond atomRefs2="a62 a63" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
               </bondArray>
               <formula concise="C4H11Cu48N">
                  <atomArray count="4 11 48 1" elementType="C H Cu N"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">3112.2574999999974</scalar>
               </property>
            </molecule>
         </module>
      </module>
   </module>
</module>
